Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_acetonitrile.com Output=isavuconazole_2113413_PW6B95D3_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-108669.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= 108671. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 2-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 = 0.01004 SCF Done: E(RPW6B95D3) = -1756.80411805 A.U. after 19 cycles NFock= 19 Conv=0.92D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.32906 -24.89999 -24.89967 -19.35921 -14.57472 Alpha occ. eigenvalues -- -14.51358 -14.50939 -14.49157 -14.47642 -10.42028 Alpha occ. eigenvalues -- -10.40754 -10.39742 -10.39008 -10.38467 -10.38119 Alpha occ. eigenvalues -- -10.37764 -10.37323 -10.37124 -10.36503 -10.36194 Alpha occ. eigenvalues -- -10.35700 -10.35141 -10.34876 -10.34160 -10.34080 Alpha occ. eigenvalues -- -10.33695 -10.33233 -10.32459 -10.31792 -10.29338 Alpha occ. eigenvalues -- -8.11520 -6.05175 -6.04824 -6.04621 -1.26261 Alpha occ. eigenvalues -- -1.25691 -1.12025 -1.10332 -1.02799 -0.94729 Alpha occ. eigenvalues -- -0.94321 -0.91463 -0.90007 -0.87928 -0.86205 Alpha occ. eigenvalues -- -0.85798 -0.83269 -0.79911 -0.79757 -0.77405 Alpha occ. eigenvalues -- -0.76737 -0.74431 -0.69407 -0.68221 -0.65791 Alpha occ. eigenvalues -- -0.65524 -0.64116 -0.63456 -0.62414 -0.61563 Alpha occ. eigenvalues -- -0.59824 -0.58784 -0.57383 -0.56487 -0.55864 Alpha occ. eigenvalues -- -0.54783 -0.53918 -0.52523 -0.51962 -0.51324 Alpha occ. eigenvalues -- -0.49668 -0.49237 -0.48876 -0.48249 -0.47705 Alpha occ. eigenvalues -- -0.47060 -0.46342 -0.45969 -0.45616 -0.45365 Alpha occ. eigenvalues -- -0.44595 -0.44386 -0.43496 -0.43240 -0.42932 Alpha occ. eigenvalues -- -0.42594 -0.40666 -0.40425 -0.39583 -0.38976 Alpha occ. eigenvalues -- -0.38661 -0.38305 -0.37940 -0.36876 -0.35785 Alpha occ. eigenvalues -- -0.35405 -0.34094 -0.33393 -0.32844 -0.32302 Alpha occ. eigenvalues -- -0.31115 -0.30446 -0.29181 -0.28600 -0.27478 Alpha occ. eigenvalues -- -0.26815 -0.25010 -0.19374 Alpha virt. eigenvalues -- -0.15010 -0.06664 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0.56913 0.57369 0.58046 0.58530 Alpha virt. eigenvalues -- 0.59123 0.59705 0.60024 0.60313 0.60815 Alpha virt. eigenvalues -- 0.61452 0.61673 0.62627 0.62976 0.63261 Alpha virt. eigenvalues -- 0.64400 0.64770 0.65513 0.66311 0.66602 Alpha virt. eigenvalues -- 0.66894 0.67458 0.67593 0.68183 0.68976 Alpha virt. eigenvalues -- 0.70892 0.71060 0.71727 0.71876 0.73086 Alpha virt. eigenvalues -- 0.73178 0.73494 0.74272 0.75548 0.76448 Alpha virt. eigenvalues -- 0.76913 0.77257 0.77836 0.78253 0.79144 Alpha virt. eigenvalues -- 0.79282 0.79736 0.80281 0.80358 0.81068 Alpha virt. eigenvalues -- 0.82730 0.82785 0.83387 0.83907 0.84359 Alpha virt. eigenvalues -- 0.84626 0.85022 0.86416 0.86595 0.87143 Alpha virt. eigenvalues -- 0.87443 0.88203 0.88827 0.89140 0.89548 Alpha virt. eigenvalues -- 0.90287 0.90653 0.91202 0.91956 0.93083 Alpha virt. eigenvalues -- 0.93613 0.94393 0.94879 0.95671 0.96909 Alpha virt. eigenvalues -- 0.97905 0.99326 0.99671 1.00674 1.01705 Alpha virt. eigenvalues -- 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-0.000000 0.000000 -0.000965 0.000061 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000007 0.017347 4 O 0.000000 0.000000 0.004851 0.007950 -0.000000 0.002834 5 H 0.000000 0.000000 -0.000187 0.000459 -0.000000 -0.000042 6 N 0.000000 -0.042130 -0.030503 0.000066 0.000000 -0.000000 7 N 0.000000 -0.048709 0.003403 -0.000067 -0.000001 -0.000014 8 N 0.000000 0.005670 -0.042703 0.000036 -0.000000 0.000066 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000644 10 N 0.903739 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.403329 0.005316 -0.000039 0.000001 -0.000000 12 C 0.000000 0.005977 0.391006 0.001296 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001842 -0.000786 0.000001 -0.001808 14 C 0.000000 0.000001 -0.000420 -0.009826 0.000013 -0.024673 15 C -0.000000 0.000003 0.000144 -0.045775 0.000518 -0.009595 16 C -0.000000 0.000010 0.000089 0.357000 0.005704 -0.000248 17 C 0.000000 0.000009 0.000000 -0.015168 -0.043731 0.000010 18 C -0.000000 0.000007 0.000000 0.006540 0.363259 -0.000014 19 C 0.000000 0.000002 -0.000000 0.000030 -0.032031 0.000208 20 C 0.000000 0.000001 -0.000010 0.003661 0.002998 0.000895 21 C 0.000000 -0.000000 0.000043 0.000634 0.000003 0.347262 22 C 0.000000 -0.000000 0.000000 -0.000016 -0.000000 -0.025306 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000045 24 C 0.000002 0.000000 0.000000 -0.000000 0.000000 0.000473 25 C 0.001304 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005248 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039675 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242866 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039853 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004817 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.670454 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.532258 -0.000126 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000126 0.495781 0.000139 0.000000 -0.000001 34 H -0.000000 0.000000 0.000139 0.556246 -0.000143 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000143 0.575083 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.494467 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000215 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006206 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006380 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000191 -0.000000 -0.000000 0.000000 -0.000000 0.000091 42 H 0.000000 -0.000020 -0.000090 -0.000002 -0.000000 0.000736 43 H -0.000000 0.000006 0.001115 -0.000009 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.026466 0.000017 -0.000000 -0.000000 0.000103 -0.000019 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.011686 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003013 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000216 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000203 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004214 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029747 9 N 0.004150 0.000021 0.000001 -0.000003 0.016667 0.000001 10 N 0.000000 -0.000001 0.000552 0.000528 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000012 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004176 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372579 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028938 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006708 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000128 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.002005 21 C -0.000085 0.000000 0.000000 -0.000000 -0.000046 -0.000622 22 C 0.002270 -0.000003 -0.000000 0.000000 -0.000303 0.000127 23 C 0.359886 0.004655 0.000006 0.000001 0.000611 0.000000 24 C -0.005798 -0.011650 -0.000183 -0.000180 -0.012758 0.000000 25 C -0.005854 -0.036233 0.002928 0.003135 -0.040733 0.000000 26 C 0.002582 0.372005 -0.027447 0.000519 0.004762 0.000000 27 C 0.000100 -0.029781 0.378464 0.004211 0.000451 -0.000000 28 C 0.000001 0.003577 -0.040053 -0.040988 0.003732 0.000000 29 C 0.000002 0.000531 0.004127 0.379130 -0.033040 -0.000000 30 C -0.000198 0.004646 0.000582 -0.027959 0.376285 -0.000000 31 C 0.000000 -0.000215 -0.006206 -0.006380 -0.000191 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000090 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 0.000736 37 H 0.457882 0.002431 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002431 0.552370 -0.004711 0.000015 -0.000135 0.000000 39 H -0.000002 -0.004711 0.537836 -0.000136 0.000015 0.000000 40 H 0.000000 0.000015 -0.000136 0.539953 -0.004631 0.000000 41 H -0.000010 -0.000135 0.000015 -0.004631 0.539181 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.508535 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016917 43 1 S 0.000866 2 F -0.000000 3 F 0.000158 4 O -0.001663 5 H -0.000291 6 N 0.000081 7 N 0.002732 8 N -0.035290 9 N -0.000016 10 N 0.000000 11 C -0.000246 12 C -0.000642 13 C 0.383734 14 C -0.038497 15 C 0.006131 16 C 0.000044 17 C -0.000001 18 C 0.000000 19 C -0.000002 20 C -0.000014 21 C -0.002107 22 C 0.000929 23 C -0.000000 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001115 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 -0.016917 43 H 0.518222 Mulliken charges: 1 1 S 0.406705 2 F -0.304324 3 F -0.311861 4 O -0.562915 5 H 0.348047 6 N -0.511318 7 N -0.284149 8 N -0.297278 9 N -0.493767 10 N -0.513763 11 C 0.205081 12 C 0.299977 13 C -0.035168 14 C 0.146462 15 C -0.008278 16 C -0.198080 17 C 0.331776 18 C -0.197933 19 C -0.186192 20 C 0.302578 21 C -0.047093 22 C 0.053140 23 C -0.322083 24 C 0.281459 25 C 0.061529 26 C -0.127949 27 C -0.091056 28 C 0.051052 29 C -0.084908 30 C -0.113618 31 C 0.264090 32 H 0.143859 33 H 0.170286 34 H 0.138851 35 H 0.128275 36 H 0.192138 37 H 0.209110 38 H 0.142460 39 H 0.154227 40 H 0.152786 41 H 0.149950 42 H 0.176262 43 H 0.181636 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.406705 2 F -0.304324 3 F -0.311861 4 O -0.214868 6 N -0.511318 7 N -0.284149 8 N -0.297278 9 N -0.493767 10 N -0.513763 11 C 0.348940 12 C 0.470263 13 C 0.322729 14 C 0.146462 15 C -0.008278 16 C -0.059229 17 C 0.331776 18 C -0.069658 19 C -0.186192 20 C 0.302578 21 C 0.145045 22 C 0.053140 23 C -0.112974 24 C 0.281459 25 C 0.061529 26 C 0.014511 27 C 0.063171 28 C 0.051052 29 C 0.067878 30 C 0.036331 31 C 0.264090 Electronic spatial extent (au): = 101774.5327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7112 Y= -9.6002 Z= 6.3875 Tot= 11.5529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.6827 YY= -318.1382 ZZ= -181.3879 XY= -7.9592 XZ= 40.8431 YZ= -38.2955 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.3869 YY= -92.0686 ZZ= 44.6817 XY= -7.9592 XZ= 40.8431 YZ= -38.2955 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1123.4013 YYY= -5664.8559 ZZZ= -5139.8915 XYY= -539.2960 XXY= -1381.0116 XXZ= -1137.3732 XZZ= 89.1072 YZZ= -2325.8263 YYZ= -2068.1572 XYZ= 212.9784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7406.9343 YYYY= -80890.8290 ZZZZ= -109819.6746 XXXY= -8267.6403 XXXZ= -5323.5458 YYYX= -10426.4604 YYYZ= -38268.4607 ZZZX= -568.7482 ZZZY= -51841.7928 XXYY= -12306.0838 XXZZ= -12351.0152 YYZZ= -35969.3918 XXYZ= -8928.5688 YYXZ= -831.0054 ZZXY= 226.1652 N-N= 2.824317314206D+03 E-N=-9.757126507656D+03 KE= 1.743636856343D+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 -0.001669264 0.001714889 0.005268438 2 9 -0.002082101 -0.003350821 -0.003540999 3 9 0.003490566 0.003303227 0.003136504 4 8 -0.002642189 0.002207775 0.000081060 5 1 0.002781950 -0.001008654 -0.000342903 6 7 0.000083035 0.001567779 -0.002422561 7 7 0.000318012 -0.001967755 -0.000552467 8 7 -0.001015516 -0.001857603 -0.002016930 9 7 -0.000768143 0.000027622 0.003196748 10 7 -0.000324427 0.000474160 0.001078226 11 6 0.000377479 0.001849456 -0.003206201 12 6 -0.000441812 -0.000014315 0.006054052 13 6 0.001536868 0.000568417 0.004021580 14 6 -0.002353315 -0.005060748 -0.001789029 15 6 0.003159505 0.000905134 0.003157800 16 6 0.000724565 -0.001579916 -0.001737781 17 6 0.000973934 0.004291591 0.003864672 18 6 -0.001329315 -0.007438646 0.000307889 19 6 0.003546099 0.016020666 0.002574234 20 6 -0.007992345 -0.010613561 -0.007520678 21 6 -0.000089038 0.000013694 0.002287060 22 6 0.000689464 -0.003495859 -0.002341103 23 6 0.002351671 -0.004247028 -0.007039057 24 6 0.000102455 0.006998641 -0.000977088 25 6 -0.000353152 0.000360513 0.000806974 26 6 0.000401035 -0.002170609 -0.000489924 27 6 -0.000343235 -0.000809516 0.001712888 28 6 0.000403710 -0.000789932 -0.001247126 29 6 -0.000244641 0.002436531 0.000066330 30 6 0.000040760 0.000505045 -0.000289271 31 6 0.000498255 -0.000593743 -0.001695728 32 1 0.000094543 0.000002902 0.000034429 33 1 0.000080602 0.000745285 0.000234460 34 1 -0.000416246 0.000285533 0.001052924 35 1 0.000274408 -0.000012736 -0.000699088 36 1 0.000381154 0.000063870 -0.000010248 37 1 0.000335117 -0.000021920 -0.000465624 38 1 -0.000316185 0.000838646 0.000484626 39 1 0.000220214 -0.000094394 -0.000878000 40 1 0.000198787 -0.000452579 -0.000561547 41 1 -0.000320904 0.000235056 0.000905129 42 1 0.000087309 -0.000708222 0.000259269 43 1 -0.000449666 0.000872125 -0.000761937 ------------------------------------------------------------------- Cartesian Forces: Max 0.016020666 RMS 0.002862208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009528979 RMS 0.001493209 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=-1.82102768D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03110154 RMS(Int)= 0.00025944 Iteration 2 RMS(Cart)= 0.00048775 RMS(Int)= 0.00002609 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35113 -0.00194 0.00000 -0.00686 -0.00686 3.34427 R2 3.20621 -0.00617 0.00000 -0.01706 -0.01707 3.18914 R3 2.53030 0.00519 0.00000 0.00901 0.00901 2.53931 R4 2.56519 0.00571 0.00000 0.01064 0.01064 2.57583 R5 1.82919 -0.00256 0.00000 -0.00475 -0.00475 1.82444 R6 2.66949 -0.00119 0.00000 -0.00271 -0.00271 2.66678 R7 2.56526 0.00014 0.00000 0.00069 0.00069 2.56595 R8 2.48199 0.00440 0.00000 0.00706 0.00705 2.48904 R9 2.55496 0.00120 0.00000 0.00180 0.00180 2.55676 R10 2.48728 0.00034 0.00000 0.00062 0.00063 2.48791 R11 2.54676 -0.00305 0.00000 -0.00577 -0.00577 2.54099 R12 2.71402 0.00168 0.00000 0.00416 0.00416 2.71818 R13 2.51988 0.00159 0.00000 0.00277 0.00278 2.52266 R14 2.53885 -0.00372 0.00000 -0.00649 -0.00648 2.53237 R15 2.18933 0.00122 0.00000 0.00095 0.00095 2.19027 R16 2.03617 -0.00002 0.00000 -0.00006 -0.00006 2.03611 R17 2.03511 -0.00055 0.00000 -0.00150 -0.00150 2.03360 R18 2.91530 0.00039 0.00000 0.00139 0.00139 2.91669 R19 2.04953 -0.00060 0.00000 -0.00169 -0.00169 2.04783 R20 2.05951 -0.00121 0.00000 -0.00347 -0.00347 2.05605 R21 2.95838 0.00030 0.00000 0.00113 0.00113 2.95951 R22 2.77323 -0.00011 0.00000 -0.00029 -0.00029 2.77294 R23 2.63511 -0.00086 0.00000 -0.00219 -0.00223 2.63289 R24 2.62816 0.00086 0.00000 0.00190 0.00190 2.63005 R25 2.61480 -0.00038 0.00000 -0.00119 -0.00122 2.61358 R26 2.04042 -0.00033 0.00000 -0.00090 -0.00090 2.03952 R27 2.63914 0.00046 0.00000 0.00091 0.00092 2.64005 R28 2.58329 0.00618 0.00000 0.01226 0.01230 2.59559 R29 2.04964 0.00023 0.00000 0.00063 0.00063 2.05028 R30 2.56539 0.00242 0.00000 0.00488 0.00491 2.57030 R31 2.61736 -0.00271 0.00000 -0.00561 -0.00561 2.61175 R32 2.04221 0.00007 0.00000 0.00018 0.00018 2.04240 R33 2.62455 0.00476 0.00000 0.00997 0.00996 2.63452 R34 2.03624 -0.00030 0.00000 -0.00083 -0.00083 2.03541 R35 2.77456 -0.00008 0.00000 -0.00023 -0.00023 2.77433 R36 2.63973 0.00051 0.00000 0.00110 0.00110 2.64083 R37 2.64073 0.00092 0.00000 0.00196 0.00196 2.64270 R38 2.61166 -0.00047 0.00000 -0.00094 -0.00094 2.61071 R39 2.04432 -0.00092 0.00000 -0.00257 -0.00257 2.04176 R40 2.64080 0.00060 0.00000 0.00131 0.00131 2.64211 R41 2.04262 -0.00065 0.00000 -0.00179 -0.00179 2.04083 R42 2.64089 0.00059 0.00000 0.00128 0.00128 2.64217 R43 2.69893 -0.00064 0.00000 -0.00155 -0.00155 2.69738 R44 2.61167 -0.00095 0.00000 -0.00195 -0.00195 2.60972 R45 2.04283 -0.00055 0.00000 -0.00152 -0.00152 2.04131 R46 2.04183 -0.00060 0.00000 -0.00166 -0.00166 2.04017 A1 1.55115 -0.00038 0.00000 -0.00212 -0.00215 1.54899 A2 1.88803 0.00272 0.00000 0.01679 0.01679 1.90482 A3 1.78673 0.00096 0.00000 0.00586 0.00586 1.79259 A4 1.78190 0.00212 0.00000 0.00762 0.00763 1.78953 A5 1.91384 -0.00016 0.00000 -0.00137 -0.00138 1.91245 A6 2.09835 0.00187 0.00000 0.00852 0.00850 2.10685 A7 2.26004 -0.00168 0.00000 -0.00571 -0.00573 2.25431 A8 1.96070 -0.00169 0.00000 -0.00629 -0.00628 1.95442 A9 2.01521 -0.00239 0.00000 -0.00963 -0.00962 2.00559 A10 2.14782 0.00121 0.00000 0.00493 0.00493 2.15275 A11 2.12013 0.00117 0.00000 0.00469 0.00469 2.12482 A12 1.92689 -0.00053 0.00000 -0.00245 -0.00245 1.92444 A13 2.21646 0.00083 0.00000 0.00472 0.00472 2.22118 A14 2.13983 -0.00030 0.00000 -0.00227 -0.00227 2.13756 A15 1.93791 -0.00120 0.00000 -0.00526 -0.00527 1.93265 A16 1.87603 0.00059 0.00000 0.00590 0.00590 1.88194 A17 1.92015 0.00012 0.00000 -0.00302 -0.00303 1.91712 A18 1.92462 0.00052 0.00000 0.00515 0.00516 1.92978 A19 1.88464 0.00031 0.00000 -0.00077 -0.00079 1.88385 A20 1.92083 -0.00035 0.00000 -0.00206 -0.00206 1.91878 A21 1.83067 -0.00031 0.00000 -0.00122 -0.00120 1.82947 A22 1.93708 0.00019 0.00000 0.00776 0.00775 1.94482 A23 1.95521 0.00112 0.00000 0.00917 0.00915 1.96436 A24 1.91177 0.00081 0.00000 0.00192 0.00187 1.91364 A25 1.98109 -0.00152 0.00000 -0.01447 -0.01447 1.96662 A26 1.84961 -0.00025 0.00000 -0.00276 -0.00282 1.84679 A27 2.09182 -0.00098 0.00000 -0.00317 -0.00317 2.08865 A28 2.10766 0.00198 0.00000 0.00853 0.00853 2.11619 A29 2.07889 -0.00099 0.00000 -0.00469 -0.00471 2.07418 A30 2.08133 -0.00097 0.00000 -0.00627 -0.00636 2.07497 A31 2.13137 -0.00006 0.00000 0.00033 0.00030 2.13167 A32 2.06693 0.00106 0.00000 0.00740 0.00737 2.07431 A33 2.07087 -0.00157 0.00000 -0.00504 -0.00513 2.06574 A34 2.09061 0.00029 0.00000 0.00228 0.00220 2.09281 A35 2.11931 0.00132 0.00000 0.00430 0.00422 2.12353 A36 2.04185 0.00356 0.00000 0.01652 0.01650 2.05835 A37 2.07977 -0.00192 0.00000 -0.00837 -0.00850 2.07127 A38 2.15849 -0.00159 0.00000 -0.00630 -0.00643 2.15206 A39 2.15075 -0.00953 0.00000 -0.03644 -0.03629 2.11445 A40 2.06841 -0.00260 0.00000 -0.01039 -0.01043 2.05797 A41 2.12580 -0.00401 0.00000 -0.01601 -0.01606 2.10974 A42 2.08713 0.00663 0.00000 0.02700 0.02704 2.11417 A43 2.22952 0.00037 0.00000 0.00174 0.00171 2.23123 A44 2.04639 -0.00031 0.00000 -0.00154 -0.00156 2.04483 A45 2.00697 -0.00005 0.00000 0.00011 0.00008 2.00705 A46 1.96540 0.00162 0.00000 0.00637 0.00635 1.97176 A47 2.19037 0.00012 0.00000 0.00036 0.00034 2.19071 A48 2.12636 -0.00175 0.00000 -0.00713 -0.00714 2.11921 A49 1.94626 0.00107 0.00000 0.00447 0.00444 1.95070 A50 2.10417 -0.00099 0.00000 -0.00510 -0.00509 2.09907 A51 2.23272 -0.00007 0.00000 0.00058 0.00059 2.23331 A52 2.00119 -0.00061 0.00000 -0.00233 -0.00234 1.99885 A53 2.08900 0.00123 0.00000 0.00486 0.00486 2.09386 A54 2.19292 -0.00062 0.00000 -0.00247 -0.00247 2.19045 A55 2.12500 -0.00137 0.00000 -0.00552 -0.00552 2.11948 A56 2.08043 0.00038 0.00000 0.00144 0.00144 2.08187 A57 2.07776 0.00098 0.00000 0.00408 0.00408 2.08184 A58 2.10726 -0.00065 0.00000 -0.00265 -0.00265 2.10461 A59 2.10167 0.00075 0.00000 0.00398 0.00398 2.10565 A60 2.07423 -0.00010 0.00000 -0.00132 -0.00132 2.07290 A61 2.09161 -0.00067 0.00000 -0.00269 -0.00269 2.08892 A62 2.10282 -0.00032 0.00000 -0.00271 -0.00271 2.10011 A63 2.08875 0.00099 0.00000 0.00540 0.00540 2.09415 A64 2.09113 0.00153 0.00000 0.00633 0.00633 2.09746 A65 2.09399 -0.00056 0.00000 -0.00234 -0.00235 2.09164 A66 2.09807 -0.00097 0.00000 -0.00398 -0.00398 2.09408 A67 2.09322 -0.00106 0.00000 -0.00461 -0.00461 2.08861 A68 2.08793 0.00105 0.00000 0.00553 0.00552 2.09346 A69 2.10203 0.00001 0.00000 -0.00092 -0.00092 2.10111 A70 2.10538 -0.00014 0.00000 -0.00046 -0.00046 2.10492 A71 2.07258 0.00087 0.00000 0.00517 0.00517 2.07775 A72 2.10522 -0.00073 0.00000 -0.00471 -0.00471 2.10051 A73 3.13983 0.00011 0.00000 0.00565 0.00565 3.14548 A74 3.14128 0.00000 0.00000 0.00020 0.00020 3.14148 D1 -0.00169 -0.00011 0.00000 -0.00761 -0.00760 -0.00929 D2 3.09103 -0.00035 0.00000 -0.01718 -0.01722 3.07381 D3 -0.00538 0.00018 0.00000 0.01050 0.01047 0.00509 D4 3.12667 0.00012 0.00000 0.00585 0.00583 3.13250 D5 -2.87864 -0.00060 0.00000 0.00357 0.00357 -2.87507 D6 -0.81561 0.00028 0.00000 0.00908 0.00905 -0.80656 D7 1.24805 0.00082 0.00000 0.01675 0.01679 1.26484 D8 0.00458 -0.00012 0.00000 -0.00324 -0.00322 0.00136 D9 3.13899 -0.00010 0.00000 -0.00383 -0.00383 3.13516 D10 -0.01487 0.00007 0.00000 0.00293 0.00294 -0.01193 D11 3.12811 0.00018 0.00000 0.00554 0.00555 3.13366 D12 -0.01620 -0.00006 0.00000 -0.00015 -0.00015 -0.01636 D13 -3.01382 -0.00002 0.00000 -0.00887 -0.00892 -3.02274 D14 0.00723 0.00009 0.00000 0.00210 0.00209 0.00932 D15 -3.12730 0.00007 0.00000 0.00268 0.00268 -3.12462 D16 0.02063 -0.00005 0.00000 -0.00199 -0.00199 0.01865 D17 -3.12227 -0.00015 0.00000 -0.00446 -0.00444 -3.12671 D18 3.00089 0.00032 0.00000 0.00936 0.00933 3.01021 D19 -0.14202 0.00022 0.00000 0.00689 0.00687 -0.13515 D20 1.72211 0.00045 0.00000 0.02074 0.02073 1.74284 D21 -0.38432 0.00015 0.00000 0.01381 0.01381 -0.37050 D22 -2.47577 0.00015 0.00000 0.01448 0.01450 -2.46127 D23 -1.24349 0.00025 0.00000 0.00930 0.00928 -1.23421 D24 2.93327 -0.00005 0.00000 0.00237 0.00236 2.93563 D25 0.84182 -0.00005 0.00000 0.00304 0.00305 0.84486 D26 0.00855 0.00002 0.00000 0.00244 0.00241 0.01096 D27 -3.08621 0.00019 0.00000 0.01139 0.01136 -3.07485 D28 -0.01304 0.00015 0.00000 0.00594 0.00592 -0.00712 D29 3.14026 0.00008 0.00000 0.00126 0.00123 3.14149 D30 1.21162 -0.00021 0.00000 -0.01128 -0.01130 1.20033 D31 -0.86847 -0.00067 0.00000 -0.02069 -0.02068 -0.88915 D32 -2.93173 0.00007 0.00000 -0.00932 -0.00931 -2.94104 D33 -2.99408 0.00010 0.00000 -0.00396 -0.00397 -2.99806 D34 1.20900 -0.00035 0.00000 -0.01336 -0.01336 1.19564 D35 -0.85426 0.00038 0.00000 -0.00200 -0.00199 -0.85625 D36 -0.89479 0.00018 0.00000 -0.00390 -0.00392 -0.89871 D37 -2.97489 -0.00028 0.00000 -0.01330 -0.01330 -2.98819 D38 1.24504 0.00045 0.00000 -0.00194 -0.00193 1.24311 D39 -0.08278 0.00054 0.00000 0.03794 0.03794 -0.04484 D40 -3.11812 0.00045 0.00000 0.03087 0.03084 -3.08728 D41 1.93044 0.00075 0.00000 0.04206 0.04209 1.97252 D42 -1.10490 0.00066 0.00000 0.03498 0.03499 -1.06991 D43 -2.20935 -0.00077 0.00000 0.02406 0.02407 -2.18528 D44 1.03849 -0.00086 0.00000 0.01699 0.01697 1.05547 D45 0.09497 -0.00024 0.00000 0.00771 0.00768 0.10265 D46 -3.01847 -0.00050 0.00000 -0.00683 -0.00685 -3.02531 D47 -1.97447 0.00042 0.00000 0.01281 0.01285 -1.96162 D48 1.19528 0.00016 0.00000 -0.00173 -0.00168 1.19359 D49 2.20988 0.00048 0.00000 0.02074 0.02072 2.23060 D50 -0.90355 0.00022 0.00000 0.00621 0.00619 -0.89736 D51 -3.06816 -0.00025 0.00000 -0.01169 -0.01168 -3.07984 D52 -0.01846 0.00023 0.00000 0.00752 0.00753 -0.01093 D53 -0.03107 0.00002 0.00000 -0.00393 -0.00394 -0.03501 D54 3.01863 0.00050 0.00000 0.01529 0.01526 3.03389 D55 0.05242 -0.00008 0.00000 -0.00246 -0.00248 0.04994 D56 3.12990 0.00020 0.00000 0.00718 0.00717 3.13707 D57 -2.98369 -0.00017 0.00000 -0.00957 -0.00960 -2.99330 D58 0.09378 0.00012 0.00000 0.00007 0.00005 0.09383 D59 -3.14016 -0.00040 0.00000 -0.01710 -0.01702 3.12601 D60 -0.07305 0.00026 0.00000 0.00698 0.00700 -0.06605 D61 0.08993 -0.00081 0.00000 -0.03526 -0.03525 0.05468 D62 -3.12615 -0.00015 0.00000 -0.01118 -0.01122 -3.13737 D63 -3.10566 0.00061 0.00000 0.02136 0.02142 -3.08424 D64 0.11697 -0.00007 0.00000 -0.00280 -0.00276 0.11421 D65 0.11125 0.00002 0.00000 -0.00268 -0.00266 0.10859 D66 -2.94930 -0.00066 0.00000 -0.02684 -0.02685 -2.97615 D67 -0.04711 -0.00008 0.00000 -0.00230 -0.00230 -0.04941 D68 3.00944 0.00063 0.00000 0.02302 0.02306 3.03249 D69 3.02069 0.00043 0.00000 0.01395 0.01390 3.03459 D70 -0.05461 0.00007 0.00000 0.00370 0.00369 -0.05092 D71 0.09162 0.00010 0.00000 0.00367 0.00366 0.09528 D72 -3.10308 -0.00007 0.00000 -0.00636 -0.00635 -3.10943 D73 -3.07759 0.00036 0.00000 0.01790 0.01790 -3.05969 D74 0.01090 0.00018 0.00000 0.00787 0.00789 0.01879 D75 0.01166 -0.00021 0.00000 -0.01175 -0.01176 -0.00009 D76 3.14074 -0.00012 0.00000 -0.00668 -0.00671 3.13403 D77 -3.11951 -0.00014 0.00000 -0.00664 -0.00664 -3.12615 D78 0.00956 -0.00005 0.00000 -0.00157 -0.00158 0.00798 D79 -3.05110 -0.00001 0.00000 -0.00097 -0.00097 -3.05207 D80 0.08952 -0.00000 0.00000 -0.00061 -0.00060 0.08892 D81 0.10359 -0.00009 0.00000 -0.00622 -0.00623 0.09736 D82 -3.03898 -0.00008 0.00000 -0.00586 -0.00586 -3.04483 D83 -3.13835 -0.00002 0.00000 -0.00070 -0.00070 -3.13905 D84 0.01218 -0.00005 0.00000 -0.00221 -0.00221 0.00997 D85 0.00421 -0.00002 0.00000 -0.00107 -0.00107 0.00314 D86 -3.12845 -0.00006 0.00000 -0.00257 -0.00257 -3.13102 D87 3.13844 0.00003 0.00000 0.00116 0.00116 3.13961 D88 -0.00255 0.00003 0.00000 0.00129 0.00129 -0.00126 D89 -0.00409 0.00003 0.00000 0.00152 0.00152 -0.00257 D90 3.13810 0.00004 0.00000 0.00164 0.00164 3.13974 D91 -0.00136 -0.00000 0.00000 -0.00008 -0.00008 -0.00144 D92 -3.13987 -0.00001 0.00000 -0.00051 -0.00051 -3.14038 D93 3.13144 0.00004 0.00000 0.00142 0.00142 3.13285 D94 -0.00707 0.00002 0.00000 0.00099 0.00099 -0.00608 D95 -0.00166 0.00002 0.00000 0.00081 0.00081 -0.00085 D96 3.14158 0.00000 0.00000 0.00012 0.00012 -3.14148 D97 3.13687 0.00003 0.00000 0.00122 0.00122 3.13810 D98 -0.00307 0.00001 0.00000 0.00053 0.00053 -0.00254 D99 0.00178 -0.00001 0.00000 -0.00037 -0.00037 0.00141 D100 -3.14048 -0.00001 0.00000 -0.00065 -0.00065 -3.14113 D101 -3.14147 0.00001 0.00000 0.00033 0.00033 -3.14114 D102 -0.00055 0.00000 0.00000 0.00005 0.00005 -0.00050 D103 0.00113 -0.00002 0.00000 -0.00081 -0.00081 0.00032 D104 -3.14108 -0.00002 0.00000 -0.00093 -0.00093 3.14118 D105 -3.13979 -0.00001 0.00000 -0.00053 -0.00053 -3.14032 D106 0.00119 -0.00002 0.00000 -0.00065 -0.00065 0.00054 Item Value Threshold Converged? Maximum Force 0.009529 0.000002 NO RMS Force 0.001493 0.000001 NO Maximum Displacement 0.162255 0.000006 NO RMS Displacement 0.031263 0.000004 NO Predicted change in Energy=-9.298296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234499 5.328149 7.764791 2 9 0 -0.208558 7.370387 1.456551 3 9 0 3.079465 10.106187 4.803812 4 8 0 2.778834 5.893427 5.079242 5 1 0 1.832059 5.708009 5.042722 6 7 0 4.828937 6.235281 1.509044 7 7 0 4.805607 8.233987 2.551961 8 7 0 4.712080 7.227367 3.451139 9 7 0 1.904501 7.705055 8.764536 10 7 0 -0.157116 9.190578 15.908437 11 6 0 4.879876 7.588328 1.407015 12 6 0 4.714025 6.046758 2.807551 13 6 0 4.463054 7.504146 4.840516 14 6 0 2.973661 7.287297 5.182430 15 6 0 2.079811 8.067240 4.159981 16 6 0 1.275603 7.361054 3.267941 17 6 0 0.549366 8.063201 2.323275 18 6 0 0.542464 9.459909 2.292859 19 6 0 1.383693 10.126345 3.150049 20 6 0 2.157377 9.451867 4.042512 21 6 0 2.615288 7.809087 6.506248 22 6 0 2.240584 7.092483 7.627060 23 6 0 1.785889 5.492949 9.383325 24 6 0 1.654061 6.831644 9.749534 25 6 0 1.267772 7.317579 11.079948 26 6 0 1.102595 6.441652 12.156228 27 6 0 0.735758 6.917787 13.400154 28 6 0 0.529729 8.288419 13.583790 29 6 0 0.695053 9.173490 12.514108 30 6 0 1.061293 8.686937 11.274629 31 6 0 0.150774 8.783994 14.867633 32 1 0 4.980741 8.108105 0.468620 33 1 0 4.634320 5.106528 3.324933 34 1 0 1.251475 6.282260 3.247059 35 1 0 -0.160263 9.962889 1.636870 36 1 0 2.629931 8.882189 6.634103 37 1 0 1.624830 4.620183 9.993630 38 1 0 1.265931 5.380757 12.032958 39 1 0 0.610360 6.237265 14.229300 40 1 0 0.535329 10.231790 12.660246 41 1 0 1.191622 9.360420 10.440966 42 1 0 4.751835 8.531079 5.031163 43 1 0 5.050856 6.831944 5.462130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.066339 0.000000 3 F 5.684278 5.431376 0.000000 4 O 2.797859 4.922378 4.232445 0.000000 5 H 2.777753 4.448397 4.577889 0.965451 0.000000 6 N 6.832889 5.164065 5.375877 4.131113 4.663279 7 N 6.498314 5.204572 3.399343 3.996645 4.628870 8 N 5.324756 5.311451 3.575298 2.857893 3.624376 9 N 2.599629 7.614700 4.778421 4.198553 4.224374 10 N 9.325082 14.566150 11.602866 11.694549 11.582265 11 C 7.247603 5.093340 4.595576 4.557666 5.103250 12 C 5.589157 5.273426 4.809970 2.988152 3.662850 13 C 4.272330 5.770014 2.947250 2.342649 3.192042 14 C 3.324637 4.900571 2.846171 1.411198 1.953695 15 C 4.530034 3.609816 2.360324 2.461531 2.531123 16 C 5.027310 2.341785 3.626096 2.773885 2.488382 17 C 6.319041 1.343745 4.090019 4.156176 3.819375 18 C 7.062327 2.372666 3.627525 5.048274 4.827168 19 C 6.711363 3.605343 2.368751 4.856521 4.827518 20 C 5.555751 4.076444 1.363070 3.758126 3.888795 21 C 2.807844 5.802241 2.896622 2.394337 2.677664 22 C 1.769712 6.644600 4.213889 2.866850 2.960146 23 C 1.687620 8.386676 6.627763 4.435252 4.346173 24 C 2.556679 8.516639 6.100375 4.894588 4.842346 25 C 3.985305 9.736123 7.102707 6.349802 6.273534 26 C 4.669669 10.819646 8.449548 7.293426 7.188345 27 C 6.044046 11.989421 9.463402 8.629082 8.515404 28 C 6.747606 12.184324 9.321666 9.117116 9.016896 29 C 6.301789 11.239984 8.124286 8.389171 8.314081 30 C 4.997682 9.987015 6.925227 7.009741 6.950162 31 C 8.169157 13.490163 10.564371 10.539197 10.431551 32 H 8.276721 5.333766 5.138197 5.568755 6.049551 33 H 5.051792 5.662983 5.440703 2.672011 3.341444 34 H 4.720865 2.553749 4.515246 2.416797 1.972624 35 H 8.047802 2.599214 4.532758 6.086767 5.802860 36 H 3.750469 6.095047 2.247269 3.372308 3.639300 37 H 2.416741 9.154597 7.690671 5.206159 5.073243 38 H 4.377001 10.862464 8.824917 7.134835 7.020754 39 H 6.727123 12.849035 10.483552 9.409786 9.282557 40 H 7.134308 11.587224 8.259054 9.018111 8.953925 41 H 4.950628 9.308085 5.991463 6.579314 6.549145 42 H 4.905962 6.223387 2.308565 3.294276 4.061397 43 H 3.936435 6.632949 3.878200 2.487871 3.435082 6 7 8 9 10 6 N 0.000000 7 N 2.254561 0.000000 8 N 2.183947 1.352979 0.000000 9 N 7.959568 6.876937 6.028504 0.000000 10 N 15.522146 14.280726 13.518414 7.582372 0.000000 11 C 1.357845 1.316546 2.082521 7.937229 15.434693 12 C 1.317144 2.204016 1.344636 6.791836 14.326368 13 C 3.583657 2.426416 1.438398 4.688762 12.111519 14 C 4.247652 3.342396 2.454192 3.761530 11.334526 15 C 4.235710 3.169147 2.852487 4.622103 12.012158 16 C 4.121561 3.706152 3.443952 5.543140 12.852314 17 C 4.724298 4.265800 4.393050 6.592003 13.650154 18 C 5.420926 4.443468 4.869451 6.842314 13.636199 19 C 5.450044 3.955784 4.424126 6.136476 12.885116 20 C 4.888979 3.273850 3.438696 5.041112 12.092367 21 C 5.687632 4.540311 3.750816 2.369790 9.899288 22 C 6.698096 5.799914 4.854358 1.334934 8.873115 23 C 8.474402 7.956099 6.838247 2.300083 7.747568 24 C 8.851054 7.981469 7.012692 1.340070 6.839373 25 C 10.269151 9.278073 8.370789 2.432426 5.371475 26 C 11.282319 10.448287 9.456441 3.707130 4.818977 27 C 12.594381 11.661018 10.718669 4.845071 3.500612 28 C 12.980680 11.831625 11.013106 5.045346 2.586432 29 C 12.117487 10.817749 10.102539 4.204564 3.499708 30 C 10.750461 9.503157 8.755888 2.824121 4.817712 31 C 14.381691 13.177471 12.392131 6.441076 1.159043 32 H 2.147789 2.094476 3.121426 8.857083 16.308197 33 H 2.146954 3.226116 2.126013 6.617669 14.070605 34 H 3.977579 4.113909 3.593141 5.735272 13.067247 35 H 6.229247 5.337262 5.874894 7.756590 14.292449 36 H 6.173166 4.670933 4.147895 2.539810 9.688963 37 H 9.212114 8.863146 7.689779 3.332466 7.684321 38 H 11.143518 10.514729 9.430457 4.061123 5.617752 39 H 13.401541 12.567706 11.574677 5.804555 3.482898 40 H 12.599859 11.153650 10.548908 4.841031 3.480567 41 H 10.137839 8.750208 8.111795 2.461473 5.633931 42 H 4.204992 2.497519 2.048834 4.767357 11.951896 43 H 4.004015 3.239591 2.077308 4.644111 11.908462 11 12 13 14 15 11 C 0.000000 12 C 2.089366 0.000000 13 C 3.459734 2.513944 0.000000 14 C 4.240051 3.194973 1.543444 0.000000 15 C 3.955824 3.584759 2.541663 1.566104 0.000000 16 C 4.062694 3.709727 3.557149 2.560099 1.393264 17 C 4.451782 4.652414 4.686790 3.828054 2.390767 18 C 4.806317 5.414465 5.068194 4.356671 2.790897 19 C 4.658648 5.277447 4.383614 3.836504 2.396759 20 C 4.222632 4.433548 3.121950 2.578972 1.391764 21 C 5.583840 4.603353 2.506370 1.467376 2.420402 22 C 6.775005 5.517165 3.587989 2.559604 3.605085 23 C 8.808229 7.219521 5.643513 4.719959 5.830668 24 C 8.976418 7.626961 5.695713 4.775710 5.740301 25 C 10.328903 9.051198 7.012499 6.139356 7.007663 26 C 11.451126 10.029761 8.120419 7.269791 8.218117 27 C 12.706641 11.348504 9.354355 8.525007 9.407897 28 C 12.949431 11.775428 9.619301 8.806697 9.553002 29 C 11.974682 10.961105 8.710255 7.905902 8.540069 30 C 10.637590 9.591893 7.373519 6.536898 7.213849 31 C 14.317201 13.181854 10.989851 10.198625 10.903610 32 H 1.077463 3.129040 4.443675 5.188651 4.695020 33 H 3.146115 1.076136 2.841637 3.311169 3.998580 34 H 4.272806 3.498268 3.787658 2.778792 2.169268 35 H 5.576233 6.361231 6.138715 5.436108 3.870079 36 H 5.835990 5.198616 2.911407 2.183846 2.662339 37 H 9.650657 7.950973 6.551896 5.663965 6.791220 38 H 11.438734 9.871223 8.152398 7.313069 8.358430 39 H 13.581794 12.138068 10.227292 9.409231 10.339210 40 H 12.349016 11.491370 9.165983 8.398407 8.906470 41 H 9.917450 9.036410 6.746337 5.926695 6.473945 42 H 3.746949 3.334326 1.083666 2.175264 2.848476 43 H 4.128596 2.788684 1.088013 2.144835 3.471118 16 17 18 19 20 16 C 0.000000 17 C 1.383049 0.000000 18 C 2.427647 1.397056 0.000000 19 C 2.769913 2.374072 1.373528 0.000000 20 C 2.397704 2.733106 2.381028 1.360146 0.000000 21 C 3.533004 4.672245 4.977395 4.260350 2.996399 22 C 4.472721 5.650898 6.077995 5.475601 4.292156 23 C 6.414681 7.614426 8.219342 7.777136 6.658478 24 C 6.514180 7.608311 7.984073 7.381148 6.299920 25 C 7.812131 8.817674 9.073510 8.413435 7.407570 26 C 8.937386 9.981104 10.330037 9.734846 8.718162 27 C 10.156262 11.137503 11.396129 10.760080 9.798369 28 C 10.384270 11.262784 11.351549 10.628742 9.748786 29 C 9.439998 10.252172 10.226400 9.437571 8.601385 30 C 8.118556 8.987650 9.029887 8.257398 7.354593 31 C 11.740649 12.571369 12.599017 11.858489 11.029767 32 H 4.703438 4.804045 4.985331 4.919564 4.748662 33 H 4.045629 5.141215 6.063035 5.982953 5.052934 34 H 1.079266 2.125579 3.392735 3.847581 3.391138 35 H 3.389934 2.140920 1.084959 2.168001 3.379306 36 H 3.934348 4.856205 4.851564 3.903801 2.695215 37 H 7.271123 8.476163 9.159495 8.786954 7.684048 38 H 8.985944 10.098857 10.584537 10.071769 9.011984 39 H 11.038878 12.045380 12.364007 11.767445 10.793405 40 H 9.849087 10.562004 10.396084 9.548543 8.803673 41 H 7.446933 8.245737 8.174531 7.333553 6.471574 42 H 4.069655 5.021186 5.106842 4.174667 2.925148 43 H 4.398517 5.624217 6.105414 5.444895 4.153497 21 22 23 24 25 21 C 0.000000 22 C 1.382080 0.000000 23 C 3.785495 2.418620 0.000000 24 C 3.521116 2.217418 1.394127 0.000000 25 C 4.793340 3.594366 2.544847 1.468112 0.000000 26 C 6.006695 4.715078 3.009305 2.499677 1.397465 27 C 7.200902 5.968554 4.389516 3.765333 2.413759 28 C 7.393978 6.311887 5.199663 4.252980 2.785043 29 C 6.453160 5.531952 4.953595 3.747908 2.414379 30 C 5.091461 4.151839 3.782014 2.473743 1.398455 31 C 8.771375 7.723627 6.601682 5.680359 4.212436 32 H 6.491358 7.731961 9.824362 9.941404 11.269931 33 H 4.636926 5.308700 6.705744 7.289271 8.738573 34 H 3.848831 4.562807 6.209861 6.538048 7.901031 35 H 6.004448 7.062979 9.152892 8.883230 9.910029 36 H 1.080790 2.083411 4.444949 3.855252 4.906019 37 H 4.828245 3.477366 1.077095 2.225084 2.929765 38 H 6.185635 4.826168 2.702498 2.733084 2.158590 39 H 8.132398 6.854094 5.041760 4.637985 3.393772 40 H 6.933067 6.172204 5.895653 4.613546 3.395061 41 H 4.462675 3.763234 4.053281 2.662074 2.141797 42 H 2.694806 3.887752 6.080163 5.894684 7.085130 43 H 2.824356 3.557026 5.275291 5.469923 6.790247 26 27 28 29 30 26 C 0.000000 27 C 1.381531 0.000000 28 C 2.403468 1.398143 0.000000 29 C 2.785158 2.423826 1.398178 0.000000 30 C 2.412515 2.784551 2.402832 1.381004 0.000000 31 C 3.707323 2.445082 1.427394 2.446840 3.707849 32 H 12.426474 13.662406 13.851054 12.829496 11.509429 33 H 9.604551 10.953974 11.498533 10.793468 9.422501 34 H 8.911838 10.186030 10.554316 9.723529 8.382155 35 H 11.164713 12.184021 12.083411 10.939334 9.798299 36 H 6.227587 7.295630 7.284337 6.197021 4.902370 37 H 2.875292 4.204027 5.248281 5.286766 4.300817 38 H 1.080450 2.124328 3.376622 3.865518 3.398201 39 H 2.140490 1.079961 2.151841 3.401540 3.864494 40 H 3.865355 3.401508 2.151663 1.080217 2.140828 41 H 3.386629 3.864073 3.385946 2.139963 1.079610 42 H 8.273403 9.421868 9.541094 8.536078 7.254326 43 H 7.781519 9.035468 9.408681 8.613145 7.289909 31 32 33 34 35 31 C 0.000000 32 H 15.202532 0.000000 33 H 12.917425 4.157884 0.000000 34 H 11.937669 4.996084 3.582185 0.000000 35 H 13.286822 5.588824 7.030067 4.258256 0.000000 36 H 8.599237 6.643696 5.405904 4.486851 5.824554 37 H 6.577694 10.684267 7.332468 6.958313 10.078021 38 H 4.567382 12.448782 9.340822 8.832040 11.450267 39 H 2.665430 14.558729 11.678016 11.001030 13.154597 40 H 2.667687 13.149429 11.411316 10.233267 11.048573 41 H 4.583777 10.741202 8.976954 7.825021 8.927636 42 H 10.862313 4.587822 3.827870 4.526890 6.140034 43 H 10.783543 5.154478 2.778160 4.432154 7.182701 36 37 38 39 40 36 H 0.000000 37 H 5.519180 0.000000 38 H 6.577854 2.205933 0.000000 39 H 8.292244 4.645966 2.446895 0.000000 40 H 6.520980 6.307772 4.945685 4.292294 0.000000 41 H 4.097517 4.780965 4.286920 4.944030 2.472895 42 H 2.682381 7.049776 8.432152 10.345004 8.881117 43 H 3.381998 6.096232 7.720582 9.845554 9.152149 41 42 43 41 H 0.000000 42 H 6.529080 0.000000 43 H 6.787908 1.778260 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356745 0.0584671 0.0556866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.8695388575 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.8342941074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.033505 0.016645 -0.009712 Rot= 0.999999 -0.000286 -0.000090 0.001081 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2277 1521. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3134 482. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80529691 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 -0.000407337 0.001744273 0.002641080 2 9 -0.001561678 -0.001216854 -0.001299419 3 9 0.002420247 0.002016995 0.002876319 4 8 -0.000199307 0.002132753 0.001287909 5 1 0.000509599 -0.000045126 0.000104390 6 7 0.000403076 -0.000866973 -0.001241069 7 7 0.000301487 0.001415785 0.001283845 8 7 -0.000503004 0.000742135 -0.002780155 9 7 -0.000829506 -0.001313017 0.003038054 10 7 -0.000005502 -0.000137429 0.000072768 11 6 -0.000374573 -0.001593734 0.002089471 12 6 0.000071689 0.000536422 0.000330084 13 6 0.000948144 0.000018205 0.001345300 14 6 -0.001890962 -0.002170535 -0.003035115 15 6 0.003186824 0.000373707 0.002993759 16 6 -0.000226966 -0.000592641 -0.000782781 17 6 0.001132479 0.003465870 0.001039306 18 6 -0.000464335 -0.006565081 -0.000108836 19 6 0.001658709 0.009776081 0.001072638 20 6 -0.005585442 -0.007703628 -0.004062953 21 6 -0.000084012 -0.000200834 0.001458005 22 6 0.000798995 -0.001234303 -0.003442071 23 6 0.000517936 -0.002874953 -0.003683556 24 6 0.000264825 0.004757635 0.000116019 25 6 -0.000151420 -0.000110392 0.000396843 26 6 0.000174970 -0.000286067 -0.000647930 27 6 -0.000199635 0.000522983 0.000632397 28 6 0.000178336 -0.000778631 -0.000400240 29 6 -0.000168997 0.000374151 0.000433402 30 6 0.000271057 -0.000655891 -0.000555084 31 6 -0.000054712 0.000442401 0.000086896 32 1 -0.000087696 -0.000050676 0.000196398 33 1 -0.000006239 0.000043077 -0.000298852 34 1 -0.000386821 0.000177299 -0.000093850 35 1 -0.000043585 -0.000030927 -0.000354759 36 1 0.000223391 0.000292388 -0.000412040 37 1 0.000048929 -0.000041800 0.000121279 38 1 -0.000063304 0.000098469 0.000082545 39 1 0.000006940 0.000038559 -0.000050751 40 1 0.000021456 -0.000107306 -0.000024991 41 1 -0.000038208 0.000113007 0.000022085 42 1 -0.000009607 -0.000454847 -0.000317815 43 1 0.000203758 -0.000050551 -0.000128527 ------------------------------------------------------------------- Cartesian Forces: Max 0.009776081 RMS 0.001857067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005636697 RMS 0.000870712 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.18D-03 DEPred=-9.30D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 5.0454D-01 4.3602D-01 Trust test= 1.27D+00 RLast= 1.45D-01 DXMaxT set to 4.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00270 0.01185 0.01199 0.01215 Eigenvalues --- 0.01382 0.01528 0.01607 0.01644 0.01716 Eigenvalues --- 0.01719 0.01756 0.01840 0.01874 0.01988 Eigenvalues --- 0.02084 0.02122 0.02123 0.02135 0.02184 Eigenvalues --- 0.02192 0.02213 0.02225 0.02226 0.02239 Eigenvalues --- 0.02256 0.02259 0.02266 0.02270 0.02286 Eigenvalues --- 0.02321 0.02354 0.02412 0.02499 0.02516 Eigenvalues --- 0.02551 0.02590 0.04560 0.05536 0.05664 Eigenvalues --- 0.06455 0.07736 0.09187 0.12630 0.12841 Eigenvalues --- 0.15969 0.15981 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16118 Eigenvalues --- 0.16441 0.17169 0.17940 0.22002 0.22012 Eigenvalues --- 0.22077 0.22973 0.23452 0.23485 0.23664 Eigenvalues --- 0.23823 0.24056 0.24407 0.24782 0.24904 Eigenvalues --- 0.24969 0.24974 0.24981 0.24999 0.24999 Eigenvalues --- 0.25000 0.26259 0.27906 0.28158 0.29111 Eigenvalues --- 0.34619 0.34901 0.35443 0.35459 0.35788 Eigenvalues --- 0.35872 0.35889 0.35916 0.35951 0.35969 Eigenvalues --- 0.36024 0.36038 0.36296 0.36315 0.36366 Eigenvalues --- 0.40084 0.41281 0.42151 0.42883 0.42933 Eigenvalues --- 0.43311 0.44159 0.44965 0.46078 0.46148 Eigenvalues --- 0.46970 0.47176 0.47279 0.47623 0.47958 Eigenvalues --- 0.48927 0.49292 0.52076 0.52433 0.52677 Eigenvalues --- 0.53938 0.54204 0.54427 0.56328 0.57315 Eigenvalues --- 0.60341 0.64028 1.28791 RFO step: Lambda=-1.85255990D-03 EMin= 2.29929457D-03 Quartic linear search produced a step of 0.41877. Iteration 1 RMS(Cart)= 0.09032358 RMS(Int)= 0.00445086 Iteration 2 RMS(Cart)= 0.00727755 RMS(Int)= 0.00008899 Iteration 3 RMS(Cart)= 0.00004378 RMS(Int)= 0.00008585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34427 -0.00132 -0.00287 -0.01106 -0.01394 3.33033 R2 3.18914 -0.00249 -0.00715 -0.02098 -0.02813 3.16101 R3 2.53931 0.00235 0.00377 0.01167 0.01545 2.55475 R4 2.57583 0.00421 0.00446 0.01820 0.02266 2.59849 R5 1.82444 -0.00050 -0.00199 -0.00437 -0.00636 1.81807 R6 2.66678 -0.00221 -0.00114 -0.00904 -0.01018 2.65660 R7 2.56595 -0.00017 0.00029 0.00007 0.00034 2.56630 R8 2.48904 -0.00047 0.00295 0.00352 0.00647 2.49551 R9 2.55676 -0.00145 0.00075 -0.00279 -0.00202 2.55474 R10 2.48791 0.00018 0.00026 0.00079 0.00104 2.48895 R11 2.54099 0.00010 -0.00242 -0.00347 -0.00587 2.53513 R12 2.71818 0.00032 0.00174 0.00382 0.00556 2.72374 R13 2.52266 0.00209 0.00116 0.00705 0.00822 2.53088 R14 2.53237 -0.00193 -0.00272 -0.00902 -0.01172 2.52064 R15 2.19027 0.00002 0.00040 0.00063 0.00103 2.19130 R16 2.03611 -0.00021 -0.00003 -0.00086 -0.00088 2.03523 R17 2.03360 -0.00018 -0.00063 -0.00167 -0.00230 2.03130 R18 2.91669 0.00079 0.00058 0.00489 0.00547 2.92215 R19 2.04783 -0.00049 -0.00071 -0.00307 -0.00378 2.04405 R20 2.05605 0.00007 -0.00145 -0.00193 -0.00338 2.05267 R21 2.95951 -0.00107 0.00047 -0.00511 -0.00464 2.95487 R22 2.77294 0.00001 -0.00012 -0.00016 -0.00028 2.77266 R23 2.63289 0.00050 -0.00093 -0.00016 -0.00121 2.63168 R24 2.63005 -0.00078 0.00079 -0.00108 -0.00019 2.62986 R25 2.61358 -0.00014 -0.00051 -0.00157 -0.00228 2.61131 R26 2.03952 -0.00017 -0.00038 -0.00124 -0.00162 2.03790 R27 2.64005 -0.00179 0.00038 -0.00510 -0.00480 2.63525 R28 2.59559 0.00375 0.00515 0.01865 0.02391 2.61950 R29 2.05028 0.00023 0.00027 0.00133 0.00159 2.05187 R30 2.57030 0.00220 0.00206 0.00942 0.01167 2.58197 R31 2.61175 -0.00133 -0.00235 -0.00757 -0.00992 2.60184 R32 2.04240 0.00024 0.00008 0.00110 0.00118 2.04358 R33 2.63452 0.00272 0.00417 0.01459 0.01876 2.65328 R34 2.03541 0.00010 -0.00035 -0.00015 -0.00049 2.03492 R35 2.77433 -0.00011 -0.00009 -0.00057 -0.00066 2.77367 R36 2.64083 -0.00006 0.00046 0.00053 0.00098 2.64181 R37 2.64270 -0.00041 0.00082 -0.00004 0.00078 2.64347 R38 2.61071 0.00053 -0.00039 0.00099 0.00060 2.61132 R39 2.04176 -0.00012 -0.00107 -0.00211 -0.00318 2.03857 R40 2.64211 -0.00040 0.00055 -0.00040 0.00015 2.64226 R41 2.04083 -0.00006 -0.00075 -0.00140 -0.00215 2.03868 R42 2.64217 -0.00006 0.00054 0.00062 0.00116 2.64333 R43 2.69738 0.00027 -0.00065 -0.00006 -0.00071 2.69667 R44 2.60972 0.00033 -0.00082 -0.00030 -0.00112 2.60860 R45 2.04131 -0.00011 -0.00064 -0.00141 -0.00205 2.03926 R46 2.04017 0.00005 -0.00070 -0.00086 -0.00156 2.03861 A1 1.54899 0.00071 -0.00090 0.00214 0.00120 1.55020 A2 1.90482 0.00025 0.00703 0.01284 0.01988 1.92470 A3 1.79259 -0.00147 0.00245 -0.00477 -0.00233 1.79026 A4 1.78953 -0.00160 0.00320 -0.00527 -0.00204 1.78749 A5 1.91245 0.00101 -0.00058 0.00495 0.00432 1.91677 A6 2.10685 -0.00074 0.00356 0.00193 0.00539 2.11224 A7 2.25431 -0.00025 -0.00240 -0.00423 -0.00676 2.24755 A8 1.95442 0.00029 -0.00263 -0.00169 -0.00430 1.95012 A9 2.00559 0.00180 -0.00403 0.00537 0.00132 2.00691 A10 2.15275 -0.00085 0.00206 -0.00216 -0.00010 2.15265 A11 2.12482 -0.00095 0.00197 -0.00325 -0.00128 2.12354 A12 1.92444 0.00025 -0.00103 -0.00021 -0.00122 1.92322 A13 2.22118 -0.00037 0.00198 0.00012 0.00208 2.22326 A14 2.13756 0.00012 -0.00095 0.00006 -0.00091 2.13665 A15 1.93265 0.00020 -0.00221 -0.00218 -0.00438 1.92827 A16 1.88194 -0.00037 0.00247 -0.00304 -0.00056 1.88138 A17 1.91712 -0.00005 -0.00127 -0.00084 -0.00211 1.91501 A18 1.92978 0.00007 0.00216 0.00332 0.00547 1.93525 A19 1.88385 0.00012 -0.00033 0.00357 0.00322 1.88707 A20 1.91878 0.00002 -0.00086 -0.00086 -0.00174 1.91704 A21 1.82947 -0.00016 -0.00050 0.00066 0.00001 1.82948 A22 1.94482 0.00050 0.00324 0.01531 0.01850 1.96332 A23 1.96436 -0.00003 0.00383 0.00149 0.00529 1.96964 A24 1.91364 0.00068 0.00078 0.00932 0.00986 1.92350 A25 1.96662 -0.00036 -0.00606 -0.01670 -0.02275 1.94387 A26 1.84679 -0.00058 -0.00118 -0.00915 -0.01036 1.83643 A27 2.08865 0.00090 -0.00133 0.00406 0.00258 2.09123 A28 2.11619 0.00010 0.00357 0.00683 0.01025 2.12644 A29 2.07418 -0.00098 -0.00197 -0.00841 -0.01054 2.06363 A30 2.07497 -0.00048 -0.00266 -0.00869 -0.01173 2.06324 A31 2.13167 0.00058 0.00013 0.00558 0.00574 2.13741 A32 2.07431 -0.00010 0.00309 0.00404 0.00718 2.08149 A33 2.06574 -0.00046 -0.00215 -0.00552 -0.00762 2.05812 A34 2.09281 -0.00041 0.00092 -0.00064 0.00033 2.09314 A35 2.12353 0.00086 0.00177 0.00641 0.00786 2.13139 A36 2.05835 0.00231 0.00691 0.02567 0.03256 2.09091 A37 2.07127 -0.00131 -0.00356 -0.01469 -0.01838 2.05289 A38 2.15206 -0.00100 -0.00269 -0.01055 -0.01338 2.13869 A39 2.11445 -0.00564 -0.01520 -0.05399 -0.06867 2.04578 A40 2.05797 -0.00209 -0.00437 -0.01870 -0.02344 2.03454 A41 2.10974 -0.00184 -0.00673 -0.02085 -0.02795 2.08179 A42 2.11417 0.00396 0.01132 0.04112 0.05255 2.16671 A43 2.23123 -0.00053 0.00072 -0.00239 -0.00170 2.22954 A44 2.04483 -0.00023 -0.00065 -0.00377 -0.00445 2.04038 A45 2.00705 0.00076 0.00004 0.00620 0.00621 2.01326 A46 1.97176 -0.00048 0.00266 0.00155 0.00419 1.97594 A47 2.19071 -0.00019 0.00014 -0.00103 -0.00090 2.18981 A48 2.11921 0.00067 -0.00299 -0.00074 -0.00375 2.11547 A49 1.95070 0.00018 0.00186 0.00357 0.00540 1.95610 A50 2.09907 -0.00003 -0.00213 -0.00297 -0.00511 2.09396 A51 2.23331 -0.00015 0.00025 -0.00044 -0.00020 2.23310 A52 1.99885 -0.00070 -0.00098 -0.00546 -0.00644 1.99241 A53 2.09386 0.00071 0.00203 0.00711 0.00913 2.10299 A54 2.19045 -0.00001 -0.00104 -0.00169 -0.00273 2.18772 A55 2.11948 0.00024 -0.00231 -0.00217 -0.00448 2.11500 A56 2.08187 -0.00035 0.00060 -0.00113 -0.00053 2.08134 A57 2.08184 0.00012 0.00171 0.00330 0.00501 2.08685 A58 2.10461 -0.00011 -0.00111 -0.00228 -0.00339 2.10122 A59 2.10565 0.00014 0.00167 0.00355 0.00522 2.11087 A60 2.07290 -0.00003 -0.00055 -0.00126 -0.00181 2.07109 A61 2.08892 -0.00006 -0.00113 -0.00198 -0.00311 2.08581 A62 2.10011 0.00003 -0.00113 -0.00158 -0.00271 2.09740 A63 2.09415 0.00003 0.00226 0.00356 0.00582 2.09997 A64 2.09746 0.00012 0.00265 0.00475 0.00741 2.10487 A65 2.09164 0.00008 -0.00098 -0.00104 -0.00202 2.08962 A66 2.09408 -0.00020 -0.00167 -0.00372 -0.00539 2.08870 A67 2.08861 -0.00007 -0.00193 -0.00340 -0.00532 2.08329 A68 2.09346 0.00004 0.00231 0.00384 0.00615 2.09961 A69 2.10111 0.00002 -0.00038 -0.00044 -0.00083 2.10028 A70 2.10492 -0.00001 -0.00019 -0.00039 -0.00059 2.10434 A71 2.07775 0.00012 0.00217 0.00432 0.00649 2.08424 A72 2.10051 -0.00011 -0.00197 -0.00393 -0.00590 2.09461 A73 3.14548 -0.00033 0.00237 -0.02250 -0.02013 3.12535 A74 3.14148 -0.00001 0.00008 -0.00096 -0.00087 3.14061 D1 -0.00929 0.00018 -0.00318 0.01084 0.00767 -0.00162 D2 3.07381 0.00021 -0.00721 0.00644 -0.00080 3.07301 D3 0.00509 -0.00019 0.00439 -0.01040 -0.00602 -0.00093 D4 3.13250 -0.00002 0.00244 0.00060 0.00302 3.13552 D5 -2.87507 -0.00057 0.00149 -0.01230 -0.01082 -2.88590 D6 -0.80656 0.00041 0.00379 0.00706 0.01078 -0.79578 D7 1.26484 -0.00001 0.00703 0.00693 0.01404 1.27888 D8 0.00136 0.00015 -0.00135 0.00629 0.00497 0.00633 D9 3.13516 0.00006 -0.00160 0.00061 -0.00099 3.13417 D10 -0.01193 -0.00009 0.00123 -0.00234 -0.00112 -0.01305 D11 3.13366 -0.00000 0.00232 0.00395 0.00625 3.13990 D12 -0.01636 0.00007 -0.00006 0.00543 0.00540 -0.01096 D13 -3.02274 -0.00009 -0.00373 -0.01278 -0.01667 -3.03941 D14 0.00932 -0.00014 0.00088 -0.00738 -0.00654 0.00279 D15 -3.12462 -0.00005 0.00112 -0.00181 -0.00069 -3.12531 D16 0.01865 0.00004 -0.00083 -0.00190 -0.00275 0.01590 D17 -3.12671 -0.00004 -0.00186 -0.00784 -0.00968 -3.13639 D18 3.01021 0.00018 0.00391 0.01903 0.02285 3.03307 D19 -0.13515 0.00009 0.00288 0.01309 0.01593 -0.11922 D20 1.74284 0.00006 0.00868 0.01660 0.02528 1.76812 D21 -0.37050 0.00007 0.00579 0.01577 0.02156 -0.34895 D22 -2.46127 0.00030 0.00607 0.01913 0.02520 -2.43607 D23 -1.23421 -0.00022 0.00389 -0.00649 -0.00260 -1.23681 D24 2.93563 -0.00021 0.00099 -0.00732 -0.00632 2.92931 D25 0.84486 0.00002 0.00128 -0.00396 -0.00268 0.84219 D26 0.01096 -0.00011 0.00101 -0.00815 -0.00714 0.00381 D27 -3.07485 -0.00011 0.00476 -0.00393 0.00083 -3.07402 D28 -0.00712 -0.00004 0.00248 0.00007 0.00254 -0.00458 D29 3.14149 0.00007 0.00051 0.00641 0.00692 -3.13478 D30 1.20033 0.00064 -0.00473 0.04563 0.04087 1.24120 D31 -0.88915 -0.00021 -0.00866 0.02250 0.01382 -0.87533 D32 -2.94104 0.00029 -0.00390 0.03816 0.03432 -2.90672 D33 -2.99806 0.00036 -0.00166 0.04257 0.04087 -2.95719 D34 1.19564 -0.00049 -0.00559 0.01944 0.01382 1.20947 D35 -0.85625 0.00001 -0.00083 0.03511 0.03432 -0.82192 D36 -0.89871 0.00051 -0.00164 0.04571 0.04404 -0.85466 D37 -2.98819 -0.00034 -0.00557 0.02258 0.01700 -2.97119 D38 1.24311 0.00016 -0.00081 0.03825 0.03750 1.28060 D39 -0.04484 -0.00058 0.01589 -0.15632 -0.14045 -0.18529 D40 -3.08728 -0.00083 0.01292 -0.18524 -0.17249 3.02341 D41 1.97252 -0.00006 0.01762 -0.14093 -0.12314 1.84939 D42 -1.06991 -0.00032 0.01465 -0.16985 -0.15518 -1.22510 D43 -2.18528 -0.00046 0.01008 -0.16122 -0.15106 -2.33634 D44 1.05547 -0.00071 0.00711 -0.19014 -0.18311 0.87236 D45 0.10265 -0.00033 0.00322 -0.01038 -0.00719 0.09546 D46 -3.02531 -0.00027 -0.00287 -0.01372 -0.01659 -3.04190 D47 -1.96162 0.00014 0.00538 -0.00064 0.00485 -1.95677 D48 1.19359 0.00020 -0.00070 -0.00397 -0.00455 1.18905 D49 2.23060 -0.00011 0.00868 0.00331 0.01187 2.24247 D50 -0.89736 -0.00006 0.00259 -0.00003 0.00247 -0.89489 D51 -3.07984 -0.00001 -0.00489 -0.01372 -0.01862 -3.09846 D52 -0.01093 0.00006 0.00315 0.00154 0.00468 -0.00626 D53 -0.03501 0.00029 -0.00165 0.01535 0.01344 -0.02158 D54 3.03389 0.00036 0.00639 0.03061 0.03673 3.07063 D55 0.04994 -0.00036 -0.00104 -0.01979 -0.02095 0.02899 D56 3.13707 0.00015 0.00300 0.01241 0.01529 -3.13083 D57 -2.99330 -0.00072 -0.00402 -0.04916 -0.05322 -3.04651 D58 0.09383 -0.00020 0.00002 -0.01696 -0.01698 0.07685 D59 3.12601 0.00015 -0.00713 -0.00343 -0.01062 3.11539 D60 -0.06605 0.00006 0.00293 0.00223 0.00499 -0.06106 D61 0.05468 0.00006 -0.01476 -0.01827 -0.03312 0.02156 D62 -3.13737 -0.00004 -0.00470 -0.01261 -0.01751 3.12830 D63 -3.08424 -0.00025 0.00897 -0.00810 0.00076 -3.08348 D64 0.11421 -0.00022 -0.00116 -0.01598 -0.01718 0.09703 D65 0.10859 -0.00015 -0.00112 -0.01371 -0.01494 0.09365 D66 -2.97615 -0.00012 -0.01124 -0.02159 -0.03287 -3.00902 D67 -0.04941 0.00015 -0.00096 0.01109 0.01009 -0.03932 D68 3.03249 0.00012 0.00965 0.01930 0.02887 3.06137 D69 3.03459 0.00052 0.00582 0.03729 0.04296 3.07755 D70 -0.05092 -0.00001 0.00154 0.00399 0.00557 -0.04535 D71 0.09528 0.00007 0.00153 0.00618 0.00768 0.10296 D72 -3.10943 0.00006 -0.00266 0.00150 -0.00117 -3.11059 D73 -3.05969 0.00002 0.00749 0.00938 0.01688 -3.04281 D74 0.01879 0.00000 0.00330 0.00470 0.00804 0.02682 D75 -0.00009 0.00018 -0.00492 0.00840 0.00346 0.00337 D76 3.13403 0.00007 -0.00281 0.00169 -0.00111 3.13292 D77 -3.12615 -0.00001 -0.00278 -0.00363 -0.00643 -3.13258 D78 0.00798 -0.00013 -0.00066 -0.01034 -0.01100 -0.00302 D79 -3.05207 -0.00011 -0.00041 -0.01039 -0.01080 -3.06287 D80 0.08892 -0.00009 -0.00025 -0.00864 -0.00890 0.08002 D81 0.09736 0.00001 -0.00261 -0.00330 -0.00590 0.09147 D82 -3.04483 0.00003 -0.00245 -0.00154 -0.00399 -3.04883 D83 -3.13905 0.00001 -0.00029 0.00062 0.00033 -3.13872 D84 0.00997 -0.00000 -0.00092 -0.00114 -0.00207 0.00790 D85 0.00314 -0.00001 -0.00045 -0.00113 -0.00158 0.00156 D86 -3.13102 -0.00002 -0.00108 -0.00289 -0.00398 -3.13499 D87 3.13961 -0.00002 0.00049 -0.00068 -0.00020 3.13941 D88 -0.00126 -0.00000 0.00054 0.00034 0.00088 -0.00038 D89 -0.00257 0.00000 0.00064 0.00103 0.00167 -0.00091 D90 3.13974 0.00002 0.00069 0.00206 0.00275 -3.14069 D91 -0.00144 0.00001 -0.00004 0.00042 0.00038 -0.00106 D92 -3.14038 -0.00000 -0.00021 -0.00053 -0.00074 -3.14112 D93 3.13285 0.00002 0.00059 0.00217 0.00276 3.13561 D94 -0.00608 0.00001 0.00042 0.00122 0.00163 -0.00445 D95 -0.00085 -0.00000 0.00034 0.00041 0.00075 -0.00010 D96 -3.14148 -0.00001 0.00005 -0.00031 -0.00026 3.14144 D97 3.13810 0.00001 0.00051 0.00135 0.00186 3.13996 D98 -0.00254 0.00001 0.00022 0.00063 0.00086 -0.00168 D99 0.00141 -0.00000 -0.00015 -0.00050 -0.00066 0.00075 D100 -3.14113 -0.00001 -0.00027 -0.00073 -0.00100 3.14105 D101 -3.14114 0.00000 0.00014 0.00021 0.00035 -3.14079 D102 -0.00050 -0.00000 0.00002 -0.00001 0.00001 -0.00049 D103 0.00032 0.00000 -0.00034 -0.00022 -0.00056 -0.00024 D104 3.14118 -0.00001 -0.00039 -0.00126 -0.00164 3.13954 D105 -3.14032 0.00001 -0.00022 0.00000 -0.00022 -3.14054 D106 0.00054 -0.00001 -0.00027 -0.00103 -0.00130 -0.00076 Item Value Threshold Converged? Maximum Force 0.005637 0.000002 NO RMS Force 0.000871 0.000001 NO Maximum Displacement 0.578553 0.000006 NO RMS Displacement 0.093063 0.000004 NO Predicted change in Energy=-1.227776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.223675 5.324824 7.776360 2 9 0 -0.006231 7.422918 1.262768 3 9 0 2.773309 10.065866 5.101760 4 8 0 2.749773 5.848923 5.083093 5 1 0 1.810234 5.645655 5.043677 6 7 0 4.839018 6.253036 1.491692 7 7 0 4.834874 8.229766 2.579182 8 7 0 4.695628 7.205811 3.450841 9 7 0 1.908800 7.713602 8.753456 10 7 0 -0.120666 9.202543 15.908508 11 6 0 4.918572 7.606920 1.421683 12 6 0 4.688525 6.040450 2.786318 13 6 0 4.441814 7.449442 4.848586 14 6 0 2.944345 7.238400 5.171396 15 6 0 2.056327 8.032290 4.158398 16 6 0 1.367882 7.350112 3.158358 17 6 0 0.634559 8.088827 2.249497 18 6 0 0.509031 9.474085 2.349394 19 6 0 1.221606 10.162244 3.319019 20 6 0 1.989926 9.422294 4.172828 21 6 0 2.600429 7.779183 6.491257 22 6 0 2.230563 7.080038 7.618227 23 6 0 1.786437 5.505683 9.380775 24 6 0 1.661760 6.855995 9.744759 25 6 0 1.281772 7.345162 11.075415 26 6 0 1.110553 6.465404 12.148298 27 6 0 0.749281 6.943394 13.393494 28 6 0 0.556668 8.316362 13.574845 29 6 0 0.726522 9.206120 12.508966 30 6 0 1.086780 8.716704 11.269519 31 6 0 0.183354 8.815024 14.858727 32 1 0 5.053173 8.144974 0.498480 33 1 0 4.583166 5.093694 3.284312 34 1 0 1.423972 6.279238 3.044126 35 1 0 -0.183767 9.966799 1.673944 36 1 0 2.634441 8.854202 6.603652 37 1 0 1.631671 4.636614 9.997489 38 1 0 1.261075 5.404329 12.025026 39 1 0 0.618528 6.261370 14.219089 40 1 0 0.576120 10.264795 12.654265 41 1 0 1.218734 9.393333 10.439736 42 1 0 4.744027 8.464721 5.067381 43 1 0 5.018740 6.754859 5.452404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197316 0.000000 3 F 5.471111 5.426682 0.000000 4 O 2.793769 4.966679 4.217050 0.000000 5 H 2.782340 4.555599 4.524285 0.962084 0.000000 6 N 6.870127 4.989736 5.642466 4.174496 4.707340 7 N 6.501362 5.081363 3.739614 4.035546 4.679724 8 N 5.325295 5.190595 3.821094 2.879539 3.646466 9 N 2.600024 7.737070 4.428927 4.201884 4.248362 10 N 9.309376 14.753911 11.220794 11.690843 11.594153 11 C 7.269962 4.930800 4.918489 4.604364 5.160152 12 C 5.611428 5.125734 5.023276 3.011747 3.679143 13 C 4.243347 5.713484 3.113468 2.340867 3.196392 14 C 3.311642 4.900747 2.833490 1.405810 1.959428 15 C 4.521949 3.606959 2.353599 2.470429 2.557402 16 C 5.114696 2.342381 3.623170 2.804959 2.579782 17 C 6.380534 1.351918 4.076559 4.185758 3.893423 18 C 7.043318 2.377717 3.612849 5.063184 4.858927 19 C 6.653770 3.638635 2.365425 4.904283 4.870370 20 C 5.461624 4.055934 1.375059 3.764961 3.879905 21 C 2.795945 5.853093 2.681326 2.393978 2.696634 22 C 1.762337 6.746308 3.942378 2.865681 2.976985 23 C 1.672733 8.531793 6.330810 4.417681 4.339421 24 C 2.556331 8.663011 5.752934 4.891737 4.856659 25 C 3.981547 9.897123 6.731379 6.348361 6.288836 26 C 4.653365 10.984480 8.085900 7.279025 7.185901 27 C 6.028748 12.163686 9.088420 8.617575 8.516407 28 C 6.734288 12.357279 8.931261 9.110862 9.026900 29 C 6.301070 11.410246 7.732736 8.396899 8.341575 30 C 4.999955 10.149071 6.534973 7.018660 6.979673 31 C 8.155019 13.668358 10.172064 10.533152 10.441592 32 H 8.302219 5.167501 5.484322 5.621048 6.117358 33 H 5.079283 5.529420 5.594748 2.677184 3.330042 34 H 4.893309 2.554745 4.515874 2.469880 2.132799 35 H 8.036366 2.583005 4.528138 6.097939 5.831246 36 H 3.741722 6.127542 1.934707 3.370030 3.661641 37 H 2.399483 9.313515 7.399208 5.183737 5.058686 38 H 4.357074 11.023021 8.482240 7.113672 7.007071 39 H 6.705399 13.023278 10.111526 9.390353 9.272941 40 H 7.135244 11.755068 7.868135 9.030357 8.987799 41 H 4.965506 9.465718 5.600267 6.603071 6.596394 42 H 4.852803 6.174576 2.539404 3.289331 4.068764 43 H 3.906169 6.576449 4.015928 2.470895 3.419343 6 7 8 9 10 6 N 0.000000 7 N 2.256128 0.000000 8 N 2.183256 1.351911 0.000000 9 N 7.965717 6.852006 6.011820 0.000000 10 N 15.528769 14.253933 13.504706 7.584884 0.000000 11 C 1.358026 1.317098 2.080403 7.926222 15.421026 12 C 1.320567 2.203957 1.341532 6.792131 14.328958 13 C 3.585791 2.431789 1.441343 4.661968 12.091793 14 C 4.254521 3.358047 2.455273 3.758899 11.337448 15 C 4.245048 3.202069 2.854753 4.608457 12.007243 16 C 4.003766 3.623434 3.343691 5.632924 12.969719 17 C 4.649933 4.215591 4.326110 6.638220 13.725134 18 C 5.464394 4.507112 4.887316 6.787537 13.576444 19 C 5.630871 4.163837 4.563629 6.000099 12.697164 20 C 5.034880 3.472112 3.571398 4.889617 11.925983 21 C 5.686480 4.527704 3.736675 2.366473 9.905298 22 C 6.709874 5.787598 4.843498 1.339283 8.874799 23 C 8.492021 7.935696 6.820406 2.298567 7.740485 24 C 8.864064 7.956217 6.995722 1.333867 6.831921 25 C 10.280783 9.251651 8.355116 2.433189 5.364279 26 C 11.292024 10.418806 9.436456 3.704072 4.811134 27 C 12.603787 11.631688 10.700414 4.844344 3.490825 28 C 12.984545 11.798947 10.993624 5.043548 2.586520 29 C 12.124919 10.790386 10.089830 4.210612 3.503516 30 C 10.758943 9.476670 8.742900 2.830637 4.818110 31 C 14.384597 13.144063 12.372956 6.439304 1.159586 32 H 2.147501 2.093839 3.118702 8.844081 16.289752 33 H 2.150121 3.224208 2.121655 6.627796 14.084709 34 H 3.751437 3.956639 3.424572 5.906683 13.282468 35 H 6.249289 5.387346 5.881234 7.718499 14.255206 36 H 6.144783 4.629058 4.111678 2.539523 9.710423 37 H 9.233010 8.843220 7.671193 3.330507 7.671932 38 H 11.156752 10.487093 9.410534 4.056534 5.605094 39 H 13.408924 12.535533 11.552916 5.800597 3.471461 40 H 12.604347 11.125899 10.537112 4.847776 3.493421 41 H 10.150636 8.730330 8.106707 2.478150 5.633637 42 H 4.205488 2.500918 2.049488 4.710609 11.905447 43 H 3.996419 3.234897 2.077020 4.635499 11.905241 11 12 13 14 15 11 C 0.000000 12 C 2.090210 0.000000 13 C 3.463490 2.509796 0.000000 14 C 4.253672 3.188392 1.546337 0.000000 15 C 3.982838 3.574702 2.550808 1.563650 0.000000 16 C 3.960984 3.588913 3.509387 2.559304 1.392625 17 C 4.389792 4.573693 4.653952 3.820449 2.380866 18 C 4.877602 5.426686 5.080544 4.346578 2.783055 19 C 4.878230 5.412253 4.479801 3.866263 2.436806 20 C 4.409235 4.543315 3.218781 2.584075 1.391664 21 C 5.577100 4.594552 2.489537 1.467228 2.408805 22 C 6.774966 5.519934 3.563285 2.553732 3.592709 23 C 8.807532 7.224608 5.600889 4.697013 5.807737 24 C 8.969075 7.631927 5.661570 4.765176 5.722480 25 C 10.319369 9.056344 6.983562 6.134573 6.994084 26 C 11.439595 10.031407 8.084022 7.255169 8.196836 27 C 12.694389 11.350997 9.322356 8.515176 9.390477 28 C 12.931700 11.774733 9.591324 8.802327 9.539347 29 C 11.960710 10.965802 8.693143 7.913949 8.536876 30 C 10.625165 9.596854 7.354630 6.543931 7.209472 31 C 14.298110 13.180967 10.963677 10.195744 10.891177 32 H 1.076997 3.129887 4.447578 5.206263 4.731679 33 H 3.146139 1.074917 2.831340 3.293416 3.972944 34 H 4.075204 3.283411 3.705783 2.785104 2.171328 35 H 5.627301 6.355534 6.149101 5.427837 3.864306 36 H 5.798773 5.168026 2.884476 2.181333 2.643676 37 H 9.652507 7.957142 6.505390 5.637693 6.768008 38 H 11.430643 9.874503 8.111774 7.291740 8.332013 39 H 13.567405 12.137625 10.189963 9.392804 10.316052 40 H 12.332562 11.494927 9.154148 8.411949 8.908134 41 H 9.909861 9.047435 6.740023 5.947846 6.481451 42 H 3.749320 3.329177 1.081664 2.180261 2.870013 43 H 4.121014 2.779827 1.086225 2.148463 3.475942 16 17 18 19 20 16 C 0.000000 17 C 1.381843 0.000000 18 C 2.429673 1.394516 0.000000 19 C 2.820514 2.405734 1.386181 0.000000 20 C 2.389566 2.704506 2.349605 1.366321 0.000000 21 C 3.579314 4.685408 4.939805 4.200384 2.906482 22 C 4.550560 5.691058 6.037859 5.385274 4.173109 23 C 6.503506 7.671674 8.174369 7.664691 6.519506 24 C 6.611444 7.665113 7.929351 7.239831 6.143288 25 C 7.917527 8.880808 9.015148 8.252348 7.243043 26 C 9.037032 10.042327 10.268033 9.572623 8.551293 27 C 10.261876 11.203296 11.332884 10.586743 9.628334 28 C 10.492612 11.327901 11.285094 10.441810 9.574718 29 C 9.554579 10.320538 10.165433 9.252806 8.434104 30 C 8.230281 9.053150 8.970845 8.081969 7.188640 31 C 11.851064 12.638181 12.530916 11.664383 10.854534 32 H 4.613906 4.753248 5.083468 5.167758 4.951349 33 H 3.930056 5.062920 6.054790 6.082064 5.123586 34 H 1.078409 2.128197 3.395117 3.897981 3.387193 35 H 3.384989 2.127838 1.085803 2.172451 3.356464 36 H 3.966927 4.852215 4.795866 3.807347 2.578184 37 H 7.362498 8.540690 9.118926 8.677713 7.547036 38 H 9.078287 10.156773 10.523609 9.921385 8.850553 39 H 11.139419 12.108302 12.297284 11.592758 10.620712 40 H 9.964664 10.630026 10.335381 9.358097 8.639643 41 H 7.564090 8.314025 8.121812 7.162111 6.314246 42 H 4.035478 4.996948 5.132393 4.283200 3.049957 43 H 4.352671 5.590986 6.112310 5.529903 4.233938 21 22 23 24 25 21 C 0.000000 22 C 1.376832 0.000000 23 C 3.765727 2.404666 0.000000 24 C 3.509793 2.212661 1.404055 0.000000 25 C 4.789754 3.594808 2.551504 1.467761 0.000000 26 C 5.995653 4.706775 3.006171 2.496676 1.397987 27 C 7.194871 5.963772 4.386868 3.762117 2.412147 28 C 7.392073 6.309652 5.196390 4.245405 2.777796 29 C 6.462237 5.540911 4.960064 3.746812 2.413822 30 C 5.099203 4.161592 3.790453 2.473406 1.398866 31 C 8.770962 7.721792 6.597694 5.672403 4.204815 32 H 6.485609 7.732529 9.825100 9.932613 11.257651 33 H 4.628995 5.316308 6.719992 7.306004 8.756118 34 H 3.939112 4.713202 6.393974 6.729612 8.102964 35 H 5.978622 7.035402 9.120225 8.844271 9.869572 36 H 1.081414 2.083300 4.432167 3.847791 4.909540 37 H 4.807067 3.462641 1.076833 2.233927 2.936084 38 H 6.168988 4.813293 2.697840 2.732674 2.160793 39 H 8.121027 6.843994 5.034317 4.632660 3.390749 40 H 6.946853 6.183974 5.901673 4.611265 3.393371 41 H 4.483865 3.786297 4.069092 2.667836 2.145476 42 H 2.663155 3.839488 6.009044 5.828055 7.024037 43 H 2.824302 3.545485 5.238351 5.450124 6.777289 26 27 28 29 30 26 C 0.000000 27 C 1.381848 0.000000 28 C 2.401639 1.398224 0.000000 29 C 2.790893 2.429576 1.398791 0.000000 30 C 2.416851 2.787437 2.399129 1.380414 0.000000 31 C 3.704975 2.443396 1.427018 2.443228 3.702467 32 H 12.413035 13.647295 13.828928 12.810063 11.492364 33 H 9.618257 10.968848 11.510575 10.811105 9.440045 34 H 9.111467 10.392581 10.760954 9.931580 8.585572 35 H 11.119673 12.139169 12.037593 10.899770 9.759718 36 H 6.226692 7.301163 7.294104 6.215846 4.917772 37 H 2.870891 4.199130 5.243439 5.292183 4.308376 38 H 1.078765 2.122112 3.373138 3.869569 3.401912 39 H 2.138199 1.078823 2.154499 3.407012 3.866250 40 H 3.870012 3.407074 2.155050 1.079132 2.138897 41 H 3.391704 3.866171 3.380400 2.135190 1.078786 42 H 8.206021 9.359305 9.483297 8.489240 7.204545 43 H 7.758395 9.018023 9.398001 8.615502 7.290266 31 32 33 34 35 31 C 0.000000 32 H 15.178300 0.000000 33 H 12.929568 4.158374 0.000000 34 H 12.147187 4.809614 3.382855 0.000000 35 H 13.240086 5.668006 7.004576 4.249744 0.000000 36 H 8.611367 6.605027 5.381168 4.556962 5.786380 37 H 6.571786 10.688612 7.347584 7.147770 10.049283 38 H 4.563352 12.439952 9.355900 9.024887 11.403886 39 H 2.668269 14.541978 11.689789 11.203966 13.105516 40 H 2.667537 13.126338 11.427718 10.438309 11.010617 41 H 4.575362 10.727995 9.000355 8.027127 8.895785 42 H 10.807077 4.590497 3.816941 4.460119 6.168857 43 H 10.775164 5.145383 2.765831 4.352974 7.187447 36 37 38 39 40 36 H 0.000000 37 H 5.505609 0.000000 38 H 6.571078 2.199463 0.000000 39 H 8.293465 4.635536 2.441577 0.000000 40 H 6.544951 6.312612 4.948660 4.298591 0.000000 41 H 4.124371 4.795047 4.292680 4.944992 2.465063 42 H 2.638593 6.974750 8.360968 10.277561 8.841522 43 H 3.378978 6.051198 7.690471 9.821413 9.160967 41 42 43 41 H 0.000000 42 H 6.492473 0.000000 43 H 6.802578 1.774074 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3407626 0.0587716 0.0556638 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.4063891820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2824.3711635456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-108671.chk" B after Tr= 0.051196 -0.011635 0.009093 Rot= 0.999998 -0.000091 0.000110 -0.002104 Ang= -0.24 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 957 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3231 1006. Error on total polarization charges = 0.00998 SCF Done: E(RPW6B95D3) = -1756.80347062 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000118346 -0.000651858 -0.001353457 2 9 -0.000147456 0.001471688 0.001865235 3 9 0.005097884 0.005825717 -0.003594122 4 8 0.003174965 -0.000121462 -0.000693020 5 1 -0.003626502 0.000928927 -0.001356482 6 7 -0.000598717 -0.000526934 0.001381619 7 7 -0.000785532 0.001199478 0.001256165 8 7 0.000684693 0.001879909 0.001003108 9 7 -0.000596013 -0.001912180 0.001948911 10 7 0.000388213 0.000162329 -0.001500514 11 6 0.000191106 -0.002392079 0.002092932 12 6 0.000992257 0.000365317 -0.003873185 13 6 -0.001360113 -0.000064986 -0.003500381 14 6 -0.002004178 0.003464980 -0.001227486 15 6 0.001534071 0.000639107 0.002221382 16 6 0.000026094 -0.000961173 0.000191128 17 6 -0.000156725 0.001410384 -0.001974755 18 6 0.000857299 -0.002262567 -0.001091938 19 6 -0.001322708 -0.000363852 -0.000431116 20 6 -0.001901949 -0.003162205 -0.001307375 21 6 -0.000237282 -0.002631869 0.006555846 22 6 0.002033241 0.001554474 -0.003458785 23 6 -0.000438680 -0.000531825 0.002254655 24 6 -0.000390720 0.000869390 0.000204282 25 6 0.000123696 -0.000744065 -0.000285186 26 6 -0.000219633 0.002031202 -0.000276650 27 6 0.000111538 0.001340659 -0.001020011 28 6 -0.000185401 0.000929566 0.000381994 29 6 0.000192074 -0.002281475 0.000184072 30 6 0.000246996 -0.000919445 -0.000283114 31 6 -0.000653561 -0.000649790 0.002730082 32 1 -0.000107880 0.000069344 -0.000141966 33 1 -0.000327580 -0.000901960 -0.000150057 34 1 0.000779734 -0.000958189 0.000448057 35 1 -0.000117953 0.000136571 -0.000276747 36 1 -0.001120888 -0.003486233 0.001375648 37 1 -0.000207815 0.000022590 0.000853511 38 1 0.000257239 -0.000845787 -0.000394915 39 1 -0.000201430 0.000086647 0.000863733 40 1 -0.000178381 0.000396881 0.000547265 41 1 0.000279410 -0.000120492 -0.000921941 42 1 -0.000500558 0.002343222 -0.000076921 43 1 0.000535490 -0.000637958 0.000830499 ------------------------------------------------------------------- Cartesian Forces: Max 0.006555846 RMS 0.001654392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014158262 RMS 0.002306909 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.83D-03 DEPred=-1.23D-03 R=-1.49D+00 Trust test=-1.49D+00 RLast= 4.34D-01 DXMaxT set to 2.18D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00796 0.01183 0.01203 0.01215 Eigenvalues --- 0.01448 0.01524 0.01604 0.01645 0.01716 Eigenvalues --- 0.01718 0.01752 0.01842 0.01872 0.01989 Eigenvalues --- 0.02065 0.02112 0.02122 0.02126 0.02183 Eigenvalues --- 0.02191 0.02224 0.02225 0.02226 0.02252 Eigenvalues --- 0.02255 0.02258 0.02266 0.02271 0.02287 Eigenvalues --- 0.02348 0.02361 0.02491 0.02497 0.02551 Eigenvalues --- 0.02586 0.03235 0.04560 0.05504 0.05841 Eigenvalues --- 0.07072 0.07552 0.08926 0.09556 0.12626 Eigenvalues --- 0.15987 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16122 Eigenvalues --- 0.16301 0.16938 0.19356 0.22001 0.22040 Eigenvalues --- 0.22107 0.22977 0.23458 0.23512 0.23667 Eigenvalues --- 0.23817 0.24062 0.24474 0.24862 0.24964 Eigenvalues --- 0.24985 0.24987 0.24998 0.24999 0.25000 Eigenvalues --- 0.26251 0.27830 0.27997 0.28412 0.32755 Eigenvalues --- 0.34658 0.34908 0.35446 0.35499 0.35789 Eigenvalues --- 0.35872 0.35892 0.35945 0.35954 0.35972 Eigenvalues --- 0.36025 0.36295 0.36313 0.36363 0.37984 Eigenvalues --- 0.40115 0.41286 0.42127 0.42499 0.42960 Eigenvalues --- 0.43734 0.44214 0.45007 0.46078 0.46226 Eigenvalues --- 0.46981 0.47166 0.47275 0.47518 0.47991 Eigenvalues --- 0.48926 0.49000 0.52051 0.52277 0.52686 Eigenvalues --- 0.54090 0.54211 0.54497 0.56242 0.57425 Eigenvalues --- 0.60292 0.63930 1.28816 RFO step: Lambda=-1.56505125D-03 EMin= 2.27398992D-03 Quartic linear search produced a step of -0.71509. Iteration 1 RMS(Cart)= 0.10485708 RMS(Int)= 0.00572872 Iteration 2 RMS(Cart)= 0.01029983 RMS(Int)= 0.00006411 Iteration 3 RMS(Cart)= 0.00008713 RMS(Int)= 0.00005164 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33033 0.00154 0.00997 -0.01376 -0.00378 3.32655 R2 3.16101 0.00278 0.02012 -0.02547 -0.00535 3.15566 R3 2.55475 -0.00202 -0.01105 0.01454 0.00349 2.55825 R4 2.59849 0.00320 -0.01620 0.02712 0.01091 2.60940 R5 1.81807 0.00340 0.00455 -0.00355 0.00101 1.81908 R6 2.65660 -0.00061 0.00728 -0.01391 -0.00663 2.64997 R7 2.56630 -0.00074 -0.00024 -0.00063 -0.00086 2.56544 R8 2.49551 -0.00298 -0.00463 0.00182 -0.00281 2.49270 R9 2.55474 -0.00159 0.00144 -0.00580 -0.00437 2.55037 R10 2.48895 0.00029 -0.00075 0.00115 0.00041 2.48937 R11 2.53513 0.00213 0.00420 -0.00238 0.00181 2.53693 R12 2.72374 -0.00146 -0.00398 0.00364 -0.00034 2.72340 R13 2.53088 0.00165 -0.00588 0.01111 0.00523 2.53611 R14 2.52064 0.00010 0.00838 -0.01212 -0.00375 2.51690 R15 2.19130 -0.00141 -0.00073 0.00037 -0.00037 2.19093 R16 2.03523 0.00014 0.00063 -0.00123 -0.00060 2.03463 R17 2.03130 0.00076 0.00165 -0.00156 0.00008 2.03138 R18 2.92215 -0.00081 -0.00391 0.00651 0.00261 2.92476 R19 2.04405 0.00204 0.00271 -0.00268 0.00002 2.04407 R20 2.05267 0.00115 0.00242 -0.00094 0.00147 2.05414 R21 2.95487 0.00082 0.00332 -0.00766 -0.00435 2.95052 R22 2.77266 0.00506 0.00020 0.00386 0.00406 2.77672 R23 2.63168 0.00123 0.00086 0.00120 0.00213 2.63381 R24 2.62986 0.00357 0.00014 0.00017 0.00026 2.63012 R25 2.61131 0.00039 0.00163 -0.00229 -0.00056 2.61075 R26 2.03790 0.00095 0.00116 -0.00093 0.00023 2.03813 R27 2.63525 -0.00357 0.00343 -0.01105 -0.00758 2.62767 R28 2.61950 -0.00072 -0.01710 0.02521 0.00806 2.62756 R29 2.05187 0.00031 -0.00114 0.00215 0.00101 2.05288 R30 2.58197 0.00151 -0.00834 0.01457 0.00613 2.58810 R31 2.60184 0.00090 0.00709 -0.00962 -0.00253 2.59930 R32 2.04358 -0.00336 -0.00084 -0.00097 -0.00182 2.04176 R33 2.65328 -0.00032 -0.01342 0.01967 0.00625 2.65953 R34 2.03492 0.00050 0.00035 0.00044 0.00079 2.03571 R35 2.77367 -0.00022 0.00047 -0.00101 -0.00053 2.77314 R36 2.64181 -0.00073 -0.00070 0.00001 -0.00069 2.64112 R37 2.64347 -0.00123 -0.00056 -0.00150 -0.00206 2.64142 R38 2.61132 0.00088 -0.00043 0.00242 0.00199 2.61330 R39 2.03857 0.00091 0.00228 -0.00176 0.00051 2.03909 R40 2.64226 -0.00106 -0.00011 -0.00174 -0.00185 2.64041 R41 2.03868 0.00063 0.00154 -0.00113 0.00041 2.03909 R42 2.64333 -0.00055 -0.00083 0.00021 -0.00062 2.64272 R43 2.69667 0.00101 0.00051 0.00113 0.00164 2.69831 R44 2.60860 0.00122 0.00080 0.00092 0.00171 2.61032 R45 2.03926 0.00049 0.00147 -0.00135 0.00012 2.03938 R46 2.03861 0.00067 0.00111 -0.00028 0.00084 2.03945 A1 1.55020 0.00124 -0.00086 0.00561 0.00474 1.55494 A2 1.92470 -0.00292 -0.01421 0.00964 -0.00457 1.92013 A3 1.79026 -0.00078 0.00166 -0.01091 -0.00925 1.78101 A4 1.78749 -0.00160 0.00146 -0.01266 -0.01121 1.77628 A5 1.91677 0.00024 -0.00309 0.00867 0.00561 1.92238 A6 2.11224 -0.00107 -0.00385 -0.00144 -0.00523 2.10700 A7 2.24755 0.00081 0.00483 -0.00431 0.00060 2.24815 A8 1.95012 0.00221 0.00308 0.00195 0.00499 1.95511 A9 2.00691 0.00177 -0.00095 0.01389 0.01295 2.01987 A10 2.15265 -0.00090 0.00007 -0.00617 -0.00610 2.14655 A11 2.12354 -0.00087 0.00092 -0.00778 -0.00686 2.11667 A12 1.92322 0.00037 0.00087 0.00103 0.00188 1.92510 A13 2.22326 -0.00073 -0.00149 -0.00265 -0.00411 2.21914 A14 2.13665 0.00036 0.00065 0.00156 0.00222 2.13888 A15 1.92827 0.00060 0.00313 -0.00113 0.00199 1.93025 A16 1.88138 0.00002 0.00040 -0.00746 -0.00707 1.87431 A17 1.91501 -0.00012 0.00151 0.00052 0.00201 1.91702 A18 1.93525 -0.00104 -0.00391 0.00051 -0.00341 1.93185 A19 1.88707 0.00012 -0.00230 0.00692 0.00461 1.89169 A20 1.91704 0.00043 0.00124 0.00062 0.00188 1.91891 A21 1.82948 0.00451 -0.00001 0.00135 0.00142 1.83090 A22 1.96332 -0.00405 -0.01323 0.00868 -0.00446 1.95886 A23 1.96964 -0.00529 -0.00378 -0.01224 -0.01599 1.95366 A24 1.92350 -0.00528 -0.00705 0.00833 0.00139 1.92489 A25 1.94387 -0.00018 0.01627 -0.01620 -0.00002 1.94385 A26 1.83643 0.00974 0.00741 0.00984 0.01724 1.85367 A27 2.09123 -0.01189 -0.00185 -0.00716 -0.00892 2.08231 A28 2.12644 0.01416 -0.00733 0.02302 0.01577 2.14221 A29 2.06363 -0.00235 0.00754 -0.01491 -0.00723 2.05640 A30 2.06324 0.00212 0.00839 -0.00973 -0.00113 2.06211 A31 2.13741 -0.00193 -0.00411 0.00629 0.00214 2.13955 A32 2.08149 -0.00016 -0.00514 0.00457 -0.00062 2.08087 A33 2.05812 0.00077 0.00545 -0.00559 -0.00023 2.05790 A34 2.09314 -0.00094 -0.00024 -0.00222 -0.00253 2.09061 A35 2.13139 0.00015 -0.00562 0.00769 0.00222 2.13361 A36 2.09091 -0.00045 -0.02329 0.03411 0.01084 2.10175 A37 2.05289 0.00022 0.01314 -0.01981 -0.00662 2.04627 A38 2.13869 0.00024 0.00957 -0.01385 -0.00424 2.13445 A39 2.04578 0.00234 0.04911 -0.07022 -0.02134 2.02444 A40 2.03454 0.00691 0.01676 -0.01980 -0.00298 2.03156 A41 2.08179 -0.00512 0.01998 -0.03504 -0.01499 2.06680 A42 2.16671 -0.00186 -0.03758 0.05474 0.01702 2.18374 A43 2.22954 -0.00303 0.00121 -0.00832 -0.00710 2.22243 A44 2.04038 0.00350 0.00318 0.00001 0.00319 2.04358 A45 2.01326 -0.00047 -0.00444 0.00832 0.00389 2.01715 A46 1.97594 -0.00256 -0.00299 -0.00257 -0.00557 1.97038 A47 2.18981 0.00117 0.00064 -0.00040 0.00025 2.19007 A48 2.11547 0.00141 0.00268 0.00289 0.00558 2.12104 A49 1.95610 -0.00094 -0.00386 0.00292 -0.00098 1.95513 A50 2.09396 0.00120 0.00365 -0.00116 0.00249 2.09645 A51 2.23310 -0.00027 0.00015 -0.00166 -0.00152 2.23158 A52 1.99241 0.00005 0.00461 -0.00790 -0.00333 1.98908 A53 2.10299 -0.00021 -0.00653 0.00946 0.00293 2.10593 A54 2.18772 0.00016 0.00195 -0.00167 0.00029 2.18801 A55 2.11500 0.00132 0.00320 -0.00006 0.00315 2.11815 A56 2.08134 -0.00059 0.00038 -0.00295 -0.00258 2.07876 A57 2.08685 -0.00073 -0.00358 0.00301 -0.00057 2.08628 A58 2.10122 0.00055 0.00243 -0.00210 0.00032 2.10154 A59 2.11087 -0.00060 -0.00373 0.00343 -0.00030 2.11056 A60 2.07109 0.00005 0.00130 -0.00131 -0.00002 2.07107 A61 2.08581 0.00058 0.00222 -0.00159 0.00063 2.08644 A62 2.09740 0.00036 0.00194 -0.00080 0.00114 2.09855 A63 2.09997 -0.00093 -0.00416 0.00239 -0.00177 2.09820 A64 2.10487 -0.00138 -0.00530 0.00381 -0.00149 2.10338 A65 2.08962 0.00022 0.00144 -0.00058 0.00087 2.09049 A66 2.08870 0.00116 0.00385 -0.00323 0.00062 2.08932 A67 2.08329 0.00102 0.00381 -0.00257 0.00123 2.08452 A68 2.09961 -0.00102 -0.00440 0.00271 -0.00169 2.09792 A69 2.10028 0.00000 0.00059 -0.00014 0.00045 2.10074 A70 2.10434 -0.00004 0.00042 -0.00055 -0.00013 2.10421 A71 2.08424 -0.00070 -0.00464 0.00392 -0.00072 2.08352 A72 2.09461 0.00074 0.00422 -0.00337 0.00085 2.09545 A73 3.12535 0.00148 0.01440 -0.01506 -0.00066 3.12468 A74 3.14061 0.00005 0.00062 -0.00078 -0.00016 3.14045 D1 -0.00162 -0.00017 -0.00549 0.01732 0.01182 0.01021 D2 3.07301 0.00012 0.00057 0.01616 0.01673 3.08974 D3 -0.00093 0.00013 0.00431 -0.01784 -0.01356 -0.01449 D4 3.13552 0.00009 -0.00216 0.00047 -0.00169 3.13384 D5 -2.88590 0.00257 0.00774 -0.00300 0.00476 -2.88113 D6 -0.79578 -0.00317 -0.00771 0.01262 0.00492 -0.79086 D7 1.27888 0.00283 -0.01004 0.02288 0.01281 1.29169 D8 0.00633 -0.00024 -0.00355 0.00842 0.00486 0.01119 D9 3.13417 0.00012 0.00071 0.00333 0.00404 3.13821 D10 -0.01305 0.00015 0.00080 -0.00315 -0.00233 -0.01537 D11 3.13990 -0.00017 -0.00447 0.00288 -0.00156 3.13834 D12 -0.01096 -0.00011 -0.00386 0.00719 0.00330 -0.00766 D13 -3.03941 -0.00002 0.01192 -0.01739 -0.00538 -3.04479 D14 0.00279 0.00023 0.00467 -0.00982 -0.00514 -0.00236 D15 -3.12531 -0.00011 0.00049 -0.00484 -0.00434 -3.12965 D16 0.01590 -0.00001 0.00196 -0.00244 -0.00048 0.01542 D17 -3.13639 0.00029 0.00692 -0.00815 -0.00125 -3.13763 D18 3.03307 -0.00027 -0.01634 0.02495 0.00866 3.04173 D19 -0.11922 0.00002 -0.01139 0.01924 0.00789 -0.11133 D20 1.76812 -0.00064 -0.01808 0.01543 -0.00265 1.76546 D21 -0.34895 0.00027 -0.01541 0.02020 0.00477 -0.34418 D22 -2.43607 -0.00019 -0.01802 0.02359 0.00556 -2.43051 D23 -1.23681 -0.00044 0.00186 -0.01523 -0.01336 -1.25017 D24 2.92931 0.00046 0.00452 -0.01046 -0.00593 2.92337 D25 0.84219 0.00000 0.00192 -0.00707 -0.00515 0.83704 D26 0.00381 0.00017 0.00511 -0.01161 -0.00649 -0.00268 D27 -3.07402 -0.00011 -0.00059 -0.01038 -0.01097 -3.08499 D28 -0.00458 -0.00008 -0.00182 -0.00219 -0.00399 -0.00857 D29 -3.13478 -0.00016 -0.00495 0.00807 0.00312 -3.13166 D30 1.24120 -0.00047 -0.02922 0.05832 0.02913 1.27033 D31 -0.87533 0.00450 -0.00988 0.04274 0.03287 -0.84247 D32 -2.90672 -0.00413 -0.02454 0.03525 0.01068 -2.89604 D33 -2.95719 -0.00073 -0.02923 0.04860 0.01942 -2.93777 D34 1.20947 0.00424 -0.00988 0.03302 0.02315 1.23262 D35 -0.82192 -0.00439 -0.02454 0.02554 0.00097 -0.82096 D36 -0.85466 -0.00075 -0.03150 0.05406 0.02259 -0.83207 D37 -2.97119 0.00422 -0.01215 0.03848 0.02632 -2.94487 D38 1.28060 -0.00441 -0.02681 0.03100 0.00414 1.28474 D39 -0.18529 0.00287 0.10043 0.05528 0.15572 -0.02957 D40 3.02341 0.00453 0.12335 0.03904 0.16252 -3.09725 D41 1.84939 0.00257 0.08805 0.06772 0.15562 2.00501 D42 -1.22510 0.00424 0.11097 0.05148 0.16243 -1.06267 D43 -2.33634 0.00526 0.10802 0.05861 0.16659 -2.16975 D44 0.87236 0.00693 0.13094 0.04237 0.17340 1.04576 D45 0.09546 0.00143 0.00514 -0.01274 -0.00754 0.08793 D46 -3.04190 0.00138 0.01186 -0.01494 -0.00303 -3.04493 D47 -1.95677 -0.00068 -0.00347 0.00467 0.00113 -1.95564 D48 1.18905 -0.00073 0.00325 0.00247 0.00564 1.19469 D49 2.24247 -0.00013 -0.00849 -0.00262 -0.01108 2.23139 D50 -0.89489 -0.00019 -0.00177 -0.00482 -0.00657 -0.90147 D51 -3.09846 -0.00022 0.01332 -0.01140 0.00189 -3.09657 D52 -0.00626 0.00048 -0.00335 0.01550 0.01214 0.00588 D53 -0.02158 -0.00118 -0.00961 0.00570 -0.00369 -0.02527 D54 3.07063 -0.00048 -0.02627 0.03260 0.00655 3.07718 D55 0.02899 0.00386 0.01498 0.01066 0.02576 0.05475 D56 -3.13083 -0.00125 -0.01093 0.00373 -0.00717 -3.13799 D57 -3.04651 0.00587 0.03805 -0.00559 0.03255 -3.01396 D58 0.07685 0.00075 0.01214 -0.01252 -0.00038 0.07648 D59 3.11539 0.00113 0.00759 0.01431 0.02197 3.13736 D60 -0.06106 0.00051 -0.00357 0.01042 0.00696 -0.05410 D61 0.02156 0.00052 0.02369 -0.01177 0.01200 0.03356 D62 3.12830 -0.00011 0.01252 -0.01566 -0.00301 3.12528 D63 -3.08348 -0.00017 -0.00054 -0.01931 -0.01976 -3.10324 D64 0.09703 -0.00057 0.01228 -0.03154 -0.01921 0.07782 D65 0.09365 0.00043 0.01068 -0.01528 -0.00452 0.08912 D66 -3.00902 0.00003 0.02351 -0.02751 -0.00397 -3.01299 D67 -0.03932 -0.00075 -0.00722 0.00703 -0.00013 -0.03945 D68 3.06137 -0.00033 -0.02065 0.01983 -0.00074 3.06063 D69 3.07755 -0.00504 -0.03072 -0.00062 -0.03114 3.04641 D70 -0.04535 0.00009 -0.00398 0.00631 0.00227 -0.04309 D71 0.10296 -0.00037 -0.00549 0.00366 -0.00182 0.10114 D72 -3.11059 -0.00020 0.00083 0.00221 0.00306 -3.10753 D73 -3.04281 -0.00031 -0.01207 0.00582 -0.00627 -3.04907 D74 0.02682 -0.00014 -0.00575 0.00437 -0.00138 0.02544 D75 0.00337 -0.00007 -0.00247 0.01569 0.01321 0.01658 D76 3.13292 0.00001 0.00080 0.00493 0.00572 3.13865 D77 -3.13258 -0.00002 0.00460 -0.00442 0.00018 -3.13240 D78 -0.00302 0.00006 0.00787 -0.01518 -0.00731 -0.01033 D79 -3.06287 0.00004 0.00772 -0.01598 -0.00826 -3.07113 D80 0.08002 -0.00001 0.00636 -0.01405 -0.00768 0.07234 D81 0.09147 -0.00004 0.00422 -0.00447 -0.00026 0.09121 D82 -3.04883 -0.00010 0.00285 -0.00254 0.00032 -3.04851 D83 -3.13872 -0.00004 -0.00024 0.00068 0.00044 -3.13828 D84 0.00790 0.00000 0.00148 -0.00124 0.00024 0.00815 D85 0.00156 0.00001 0.00113 -0.00127 -0.00014 0.00142 D86 -3.13499 0.00005 0.00284 -0.00318 -0.00033 -3.13533 D87 3.13941 0.00003 0.00014 -0.00107 -0.00092 3.13849 D88 -0.00038 0.00001 -0.00063 0.00041 -0.00021 -0.00059 D89 -0.00091 -0.00003 -0.00119 0.00084 -0.00036 -0.00126 D90 -3.14069 -0.00004 -0.00197 0.00232 0.00035 -3.14035 D91 -0.00106 0.00001 -0.00027 0.00074 0.00047 -0.00059 D92 -3.14112 0.00002 0.00053 -0.00046 0.00007 -3.14105 D93 3.13561 -0.00003 -0.00197 0.00263 0.00066 3.13627 D94 -0.00445 -0.00002 -0.00117 0.00143 0.00026 -0.00419 D95 -0.00010 -0.00001 -0.00053 0.00022 -0.00031 -0.00042 D96 3.14144 0.00001 0.00019 -0.00041 -0.00022 3.14122 D97 3.13996 -0.00003 -0.00133 0.00142 0.00009 3.14004 D98 -0.00168 -0.00001 -0.00061 0.00079 0.00018 -0.00150 D99 0.00075 0.00000 0.00047 -0.00064 -0.00018 0.00058 D100 3.14105 0.00002 0.00072 -0.00072 -0.00001 3.14105 D101 -3.14079 -0.00002 -0.00025 -0.00002 -0.00027 -3.14106 D102 -0.00049 -0.00000 -0.00000 -0.00009 -0.00010 -0.00059 D103 -0.00024 0.00002 0.00040 0.00011 0.00051 0.00027 D104 3.13954 0.00003 0.00117 -0.00137 -0.00020 3.13934 D105 -3.14054 0.00000 0.00016 0.00018 0.00034 -3.14020 D106 -0.00076 0.00001 0.00093 -0.00130 -0.00037 -0.00113 Item Value Threshold Converged? Maximum Force 0.014158 0.000002 NO RMS Force 0.002307 0.000001 NO Maximum Displacement 0.661553 0.000006 NO RMS Displacement 0.109168 0.000004 NO Predicted change in Energy=-1.325508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233688 5.349355 7.764588 2 9 0 -0.284613 7.326687 1.513227 3 9 0 3.079541 10.085190 4.751682 4 8 0 2.760629 5.881073 5.112398 5 1 0 1.819077 5.685175 5.070765 6 7 0 4.864884 6.304507 1.485398 7 7 0 4.854455 8.276643 2.599687 8 7 0 4.711278 7.240762 3.452841 9 7 0 1.924977 7.724321 8.765714 10 7 0 -0.156445 9.156910 15.918952 11 6 0 4.939834 7.659218 1.439161 12 6 0 4.708219 6.081389 2.775999 13 6 0 4.459846 7.469709 4.853309 14 6 0 2.959980 7.267614 5.177323 15 6 0 2.075054 8.040520 4.149056 16 6 0 1.246514 7.323802 3.287444 17 6 0 0.514723 8.028129 2.350918 18 6 0 0.532772 9.417042 2.286885 19 6 0 1.382117 10.148797 3.109374 20 6 0 2.136819 9.421975 3.991335 21 6 0 2.620073 7.809708 6.500070 22 6 0 2.249027 7.103735 7.620742 23 6 0 1.773732 5.510901 9.361749 24 6 0 1.663633 6.860523 9.745240 25 6 0 1.276104 7.335743 11.078464 26 6 0 1.079658 6.446733 12.138847 27 6 0 0.710795 6.915800 13.386378 28 6 0 0.535530 8.288089 13.582320 29 6 0 0.730668 9.186476 12.528504 30 6 0 1.098821 8.706510 11.286673 31 6 0 0.154268 8.777783 14.868281 32 1 0 5.074261 8.207954 0.522617 33 1 0 4.601702 5.128384 3.261775 34 1 0 1.184641 6.247157 3.302895 35 1 0 -0.164240 9.892406 1.602534 36 1 0 2.654820 8.883414 6.615505 37 1 0 1.605709 4.635765 9.967040 38 1 0 1.215944 5.384777 12.004692 39 1 0 0.560349 6.227006 14.203238 40 1 0 0.593422 10.245353 12.685349 41 1 0 1.250054 9.390608 10.465776 42 1 0 4.765499 8.483306 5.075165 43 1 0 5.037182 6.769054 5.451090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.023617 0.000000 3 F 5.676373 5.423510 0.000000 4 O 2.755812 4.931261 4.231599 0.000000 5 H 2.746153 4.447038 4.588106 0.962616 0.000000 6 N 6.874862 5.250042 5.305622 4.214536 4.745036 7 N 6.489501 5.337868 3.324492 4.054205 4.694193 8 N 5.320436 5.359889 3.527085 2.899641 3.660923 9 N 2.595769 7.592033 4.797830 4.176433 4.221608 10 N 9.311491 14.522089 11.663672 11.662849 11.560225 11 C 7.257390 5.235542 4.507641 4.626381 5.179239 12 C 5.616511 5.298465 4.752509 3.048278 3.710806 13 C 4.234055 5.804007 2.959107 2.340562 3.194606 14 C 3.301690 4.894535 2.852052 1.402303 1.953747 15 C 4.509945 3.609042 2.356444 2.461962 2.542188 16 C 4.991770 2.343546 3.623430 2.775693 2.488606 17 C 6.280007 1.353768 4.071051 4.156888 3.819468 18 C 7.031672 2.374079 3.606615 5.044794 4.830258 19 C 6.740240 3.645543 2.362725 4.911810 4.895090 20 C 5.552751 4.049023 1.380835 3.766153 3.902537 21 C 2.793140 5.791297 2.906165 2.380131 2.682936 22 C 1.760334 6.615949 4.220229 2.836975 2.949500 23 C 1.669904 8.314635 6.624347 4.378124 4.294760 24 C 2.555694 8.472249 6.110556 4.860652 4.822480 25 C 3.980512 9.691733 7.130219 6.317738 6.253929 26 C 4.655123 10.748924 8.473967 7.246835 7.147342 27 C 6.031374 11.921887 9.498104 8.586688 8.478923 28 C 6.735421 12.135071 9.363853 9.082090 8.992731 29 C 6.299005 11.217216 8.173362 8.369292 8.310331 30 C 4.996348 9.966848 6.966357 6.990448 6.948722 31 C 8.157240 13.440825 10.611886 10.505299 10.408032 32 H 8.287737 5.520459 5.038643 5.642107 6.135657 33 H 5.092312 5.636136 5.395065 2.716780 3.365332 34 H 4.670466 2.554800 4.518863 2.427356 1.960535 35 H 8.022486 2.570094 4.525087 6.079869 5.801979 36 H 3.739962 6.090724 2.257984 3.359253 3.648756 37 H 2.398826 9.070906 7.685596 5.143168 5.012015 38 H 4.360682 10.774671 8.841552 7.080683 6.966588 39 H 6.710182 12.765565 10.514934 9.359715 9.234719 40 H 7.132682 11.580409 8.315618 9.005182 8.959874 41 H 4.959403 9.314672 6.039896 6.577031 6.569640 42 H 4.844039 6.287194 2.348006 3.285196 4.063368 43 H 3.902229 6.643736 3.913859 2.466965 3.416964 6 7 8 9 10 6 N 0.000000 7 N 2.265186 0.000000 8 N 2.184262 1.349599 0.000000 9 N 7.978842 6.848853 6.018631 0.000000 10 N 15.545978 14.257868 13.519256 7.586399 0.000000 11 C 1.357570 1.317317 2.069359 7.922877 15.423342 12 C 1.319081 2.207172 1.342487 6.806052 14.347857 13 C 3.586722 2.426039 1.441161 4.668758 12.108065 14 C 4.264568 3.354307 2.457967 3.762494 11.343022 15 C 4.229890 3.190826 2.841480 4.629906 12.031474 16 C 4.168805 3.794490 3.469704 5.534633 12.840700 17 C 4.758561 4.353955 4.409678 6.575007 13.631440 18 C 5.394205 4.480546 4.853407 6.839500 13.651958 19 C 5.435580 3.977672 4.433729 6.177942 12.939718 20 C 4.841556 3.260983 3.416943 5.071646 12.148966 21 C 5.696643 4.519234 3.739311 2.371411 9.911576 22 C 6.717433 5.777106 4.842814 1.342050 8.880435 23 C 8.498348 7.928786 6.821788 2.297250 7.746992 24 C 8.875930 7.952714 7.001929 1.331885 6.833799 25 C 10.294158 9.250921 8.364184 2.433278 5.366486 26 C 11.306818 10.420808 9.448061 3.704703 4.812713 27 C 12.619962 11.635055 10.713759 4.845460 3.491220 28 C 13.000516 11.801333 11.006367 5.044610 2.587186 29 C 12.138685 10.789569 10.099441 4.209853 3.504709 30 C 10.771158 9.473822 8.750268 2.828863 4.820432 31 C 14.401686 13.147673 12.387133 6.441003 1.159392 32 H 2.143338 2.089798 3.106997 8.837451 16.288277 33 H 2.146636 3.227038 2.123830 6.648089 14.109327 34 H 4.104969 4.252158 3.667002 5.707232 13.016531 35 H 6.178902 5.365846 5.850259 7.770236 14.335300 36 H 6.152490 4.618805 4.114580 2.549424 9.722764 37 H 9.238245 8.836754 7.672377 3.329308 7.679271 38 H 11.172118 10.490747 9.423174 4.057977 5.606592 39 H 13.426782 12.541241 11.568446 5.802657 3.470131 40 H 12.618025 11.124423 10.546256 4.846873 3.493308 41 H 10.160620 8.723989 8.110683 2.474318 5.636487 42 H 4.200412 2.485681 2.044209 4.718557 11.927573 43 H 3.996524 3.230590 2.078876 4.645975 11.926934 11 12 13 14 15 11 C 0.000000 12 C 2.080943 0.000000 13 C 3.452927 2.510844 0.000000 14 C 4.248179 3.198409 1.547716 0.000000 15 C 3.961804 3.557673 2.551280 1.561349 0.000000 16 C 4.143581 3.713296 3.577530 2.551620 1.393750 17 C 4.533101 4.642833 4.705081 3.813952 2.380775 18 C 4.819831 5.366578 5.079423 4.343502 2.782288 19 C 4.652415 5.264779 4.437481 3.881660 2.450701 20 C 4.180645 4.387328 3.154487 2.593343 1.391800 21 C 5.569267 4.606099 2.492425 1.469375 2.424374 22 C 6.764683 5.528503 3.560946 2.550021 3.600060 23 C 8.798117 7.232480 5.601622 4.690698 5.801890 24 C 8.964505 7.645055 5.667530 4.765722 5.734015 25 C 10.317156 9.071038 6.993333 6.137063 7.010829 26 C 11.439159 10.048028 8.096371 7.257567 8.207785 27 C 12.695410 11.369071 9.336780 8.518873 9.405015 28 C 12.932504 11.792261 9.605500 8.807003 9.561270 29 C 11.959227 10.980611 8.704175 7.917811 8.563628 30 C 10.621850 9.609921 7.363039 6.546640 7.234787 31 C 14.300143 13.199709 10.979469 10.201339 10.914887 32 H 1.076678 3.119935 4.435922 5.198145 4.708964 33 H 3.137096 1.074962 2.834591 3.307699 3.956230 34 H 4.423674 3.566609 3.824314 2.776084 2.173701 35 H 5.573634 6.296168 6.149729 5.424887 3.863767 36 H 5.789169 5.177798 2.891715 2.184560 2.670200 37 H 9.642737 7.964074 6.505965 5.630460 6.757335 38 H 11.431137 9.891918 8.124785 7.293814 8.336789 39 H 13.570290 12.157624 10.206447 9.397246 10.328104 40 H 12.331104 11.509360 9.164839 8.416530 8.940068 41 H 9.904139 9.057732 6.744806 5.949680 6.511859 42 H 3.732296 3.325455 1.081676 2.179046 2.879624 43 H 4.110650 2.781585 1.087004 2.153666 3.476510 16 17 18 19 20 16 C 0.000000 17 C 1.381548 0.000000 18 C 2.427385 1.390505 0.000000 19 C 2.833848 2.413475 1.390446 0.000000 20 C 2.385463 2.695361 2.340543 1.369563 0.000000 21 C 3.527568 4.657861 4.969032 4.301244 3.021041 22 C 4.453193 5.624354 6.061926 5.511477 4.308064 23 C 6.360954 7.554686 8.176283 7.794590 6.653545 24 C 6.487814 7.573591 7.965029 7.411256 6.316040 25 C 7.791085 8.788012 9.065109 8.451681 7.437781 26 C 8.896315 9.930938 10.304513 9.763614 8.737941 27 C 10.121360 11.093110 11.379220 10.794432 9.827578 28 C 10.364353 11.234429 11.351713 10.670592 9.789628 29 C 9.441018 10.245567 10.246125 9.490546 8.655401 30 C 8.119197 8.980484 9.045522 8.308350 7.403465 31 C 11.722749 12.544970 12.603311 11.902067 11.074902 32 H 4.803920 4.915732 5.019926 4.908168 4.704723 33 H 4.009714 5.093288 5.991593 5.966029 5.004280 34 H 1.078532 2.127654 3.391958 3.911425 3.385270 35 H 3.380366 2.120518 1.086340 2.174287 3.350007 36 H 3.935950 4.847497 4.850237 3.938772 2.728487 37 H 7.209131 8.408549 9.110246 8.801767 7.674564 38 H 8.930351 10.033662 10.543323 10.092086 9.020026 39 H 10.992194 11.988478 12.335986 11.795320 10.815546 40 H 9.863194 10.569897 10.431578 9.608884 8.868252 41 H 7.469950 8.261234 8.210326 7.396550 6.534962 42 H 4.113837 5.069300 5.153867 4.252702 2.994285 43 H 4.399804 5.625742 6.108498 5.501436 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.375492 0.000000 23 C 3.766963 2.407100 0.000000 24 C 3.513809 2.217054 1.407361 0.000000 25 C 4.795058 3.599479 2.554367 1.467480 0.000000 26 C 6.002199 4.712999 3.011610 2.498321 1.397620 27 C 7.201781 5.970263 4.393315 3.764153 2.412964 28 C 7.398137 6.314996 5.201839 4.246615 2.779336 29 C 6.465861 5.543406 4.962476 3.745269 2.413572 30 C 5.101963 4.163042 3.791141 2.470364 1.397778 31 C 8.777490 7.727696 6.604323 5.674471 4.207222 32 H 6.473916 7.719108 9.813146 9.924955 11.252229 33 H 4.647892 5.332699 6.734494 7.325835 8.776825 34 H 3.837181 4.528845 6.131787 6.489180 7.851933 35 H 6.006321 7.058284 9.119141 8.879025 9.919897 36 H 1.080452 2.083849 4.437568 3.856135 4.920787 37 H 4.808610 3.465523 1.077253 2.236537 2.938330 38 H 6.176790 4.820903 2.704105 2.735577 2.160506 39 H 8.129342 6.851974 5.042333 4.635982 3.392022 40 H 6.949630 6.185551 5.903769 4.609411 3.393224 41 H 4.483640 3.784437 4.067584 2.662997 2.144420 42 H 2.662131 3.836119 6.013374 5.836489 7.037924 43 H 2.832973 3.548691 5.246551 5.461586 6.792214 26 27 28 29 30 26 C 0.000000 27 C 1.382901 0.000000 28 C 2.402140 1.397243 0.000000 29 C 2.789232 2.427409 1.398466 0.000000 30 C 2.415193 2.786748 2.400493 1.381321 0.000000 31 C 3.706744 2.443920 1.427886 2.444141 3.704751 32 H 12.409495 13.644994 13.826147 12.804907 11.485539 33 H 9.640811 10.992797 11.533912 10.831679 9.458972 34 H 8.838829 10.116731 10.500158 9.693170 8.354430 35 H 11.154992 12.185436 12.106972 10.985263 9.837898 36 H 6.239059 7.314059 7.306320 6.225573 4.926687 37 H 2.876297 4.206103 5.249286 5.294881 4.309215 38 H 1.079038 2.123267 3.373587 3.868176 3.400467 39 H 2.140016 1.079041 2.152723 3.404732 3.865778 40 H 3.868411 3.404577 2.153786 1.079193 2.140038 41 H 3.390369 3.865927 3.382150 2.136885 1.079229 42 H 8.223665 9.379444 9.502759 8.504503 7.216453 43 H 7.777659 9.039245 9.417496 8.630166 7.301948 31 32 33 34 35 31 C 0.000000 32 H 15.176598 0.000000 33 H 12.954102 4.148500 0.000000 34 H 11.883766 5.167573 3.595782 0.000000 35 H 13.316301 5.607629 6.939971 4.242470 0.000000 36 H 8.623934 6.590390 5.397972 4.481591 5.839096 37 H 6.579146 10.676541 7.360654 6.869113 10.036431 38 H 4.565062 12.437645 9.379109 8.744481 11.420531 39 H 2.667142 14.541628 11.715592 10.918224 13.142980 40 H 2.666798 13.121013 11.447856 10.215946 11.114288 41 H 4.578029 10.718659 9.016525 7.822559 8.989387 42 H 10.828449 4.571307 3.817160 4.578629 6.192500 43 H 10.796357 5.134361 2.770297 4.441755 7.184811 36 37 38 39 40 36 H 0.000000 37 H 5.511437 0.000000 38 H 6.584388 2.205666 0.000000 39 H 8.307647 4.644373 2.443923 0.000000 40 H 6.553414 6.315173 4.947326 4.295602 0.000000 41 H 4.129794 4.794139 4.291400 4.944966 2.467439 42 H 2.643426 6.979849 8.379653 10.300286 8.855842 43 H 3.391464 6.059681 7.711536 9.845605 9.174211 41 42 43 41 H 0.000000 42 H 6.499250 0.000000 43 H 6.808962 1.775892 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3342014 0.0584199 0.0558277 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.9878035204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.9526134112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.87D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.054818 -0.029433 0.019430 Rot= 0.999997 0.000554 -0.000446 -0.002361 Ang= 0.28 deg. B after Tr= 0.004734 -0.018079 0.010298 Rot= 1.000000 0.000648 -0.000539 -0.000281 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 862. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2685 2456. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 481. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1691 219. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80527572 A.U. after 14 cycles NFock= 14 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 -0.000566936 -0.002459622 -0.002376719 2 9 0.001573504 0.002084679 0.001589304 3 9 -0.000879787 -0.003091512 0.001278011 4 8 0.002395546 -0.003085528 -0.001824112 5 1 -0.002300092 0.000374190 -0.000768044 6 7 -0.001182228 0.002263832 0.002535020 7 7 -0.001033734 -0.002774512 -0.001734893 8 7 0.000082165 -0.000848445 0.005463172 9 7 -0.000124141 -0.000326031 -0.000218795 10 7 0.000319561 0.000311835 -0.001188485 11 6 0.001685340 0.001698169 -0.004027726 12 6 0.000731210 -0.000368917 -0.001018817 13 6 -0.000579794 0.000420525 -0.002457923 14 6 0.001401352 0.004132220 -0.001217684 15 6 -0.000297439 -0.001451598 0.000506614 16 6 -0.000663740 0.000307757 0.000958412 17 6 -0.001492603 -0.002360486 -0.001329884 18 6 -0.000133654 0.003429075 -0.000665163 19 6 -0.001732984 -0.007646362 -0.000966774 20 6 0.003843571 0.004652845 0.002540911 21 6 -0.000175792 0.001901793 0.000041735 22 6 0.000717412 0.002721850 0.001046953 23 6 0.000390800 0.001266847 0.004107082 24 6 -0.000957979 -0.001673502 -0.000989634 25 6 0.000249755 -0.000745894 -0.000506347 26 6 -0.000312520 0.001572538 0.000483420 27 6 0.000317966 0.000260963 -0.001404650 28 6 -0.000242953 0.001480962 0.000520374 29 6 0.000334262 -0.001822499 -0.000538589 30 6 -0.000138508 0.000435324 0.000508176 31 6 -0.000454851 -0.001046969 0.001846350 32 1 0.000115578 0.000238202 -0.000621275 33 1 -0.000435385 -0.000682965 0.000508367 34 1 0.000165026 -0.000383314 -0.000925963 35 1 -0.000039029 0.000147732 -0.000023897 36 1 -0.000172447 0.000896979 -0.000379903 37 1 -0.000139620 0.000085364 0.000534463 38 1 0.000220767 -0.000687660 -0.000315066 39 1 -0.000125038 -0.000039106 0.000578447 40 1 -0.000130926 0.000400668 0.000374118 41 1 0.000214578 -0.000184205 -0.000560624 42 1 -0.000118245 0.001188835 0.000093576 43 1 -0.000327967 -0.000594057 0.000546466 ------------------------------------------------------------------- Cartesian Forces: Max 0.007646362 RMS 0.001664874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006705097 RMS 0.001267833 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 DE= 2.12D-05 DEPred=-1.33D-03 R=-1.60D-02 Trust test=-1.60D-02 RLast= 2.71D-01 DXMaxT set to 1.09D-01 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50349. Iteration 1 RMS(Cart)= 0.02347181 RMS(Int)= 0.00018074 Iteration 2 RMS(Cart)= 0.00031012 RMS(Int)= 0.00002711 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32655 0.00267 0.00892 0.00000 0.00893 3.33548 R2 3.15566 0.00335 0.01686 0.00000 0.01686 3.17252 R3 2.55825 -0.00299 -0.00954 0.00000 -0.00954 2.54871 R4 2.60940 -0.00138 -0.01690 0.00000 -0.01690 2.59250 R5 1.81908 0.00221 0.00270 0.00000 0.00270 1.82178 R6 2.64997 0.00279 0.00846 0.00000 0.00846 2.65843 R7 2.56544 -0.00064 0.00026 0.00000 0.00027 2.56570 R8 2.49270 0.00058 -0.00184 0.00000 -0.00184 2.49086 R9 2.55037 0.00214 0.00322 0.00000 0.00321 2.55358 R10 2.48937 0.00031 -0.00073 0.00000 -0.00073 2.48864 R11 2.53693 0.00008 0.00205 0.00000 0.00204 2.53897 R12 2.72340 -0.00101 -0.00263 0.00000 -0.00263 2.72077 R13 2.53611 -0.00037 -0.00677 0.00000 -0.00677 2.52934 R14 2.51690 0.00021 0.00779 0.00000 0.00778 2.52468 R15 2.19093 -0.00106 -0.00033 0.00000 -0.00033 2.19060 R16 2.03463 0.00066 0.00075 0.00000 0.00075 2.03537 R17 2.03138 0.00088 0.00112 0.00000 0.00112 2.03250 R18 2.92476 -0.00080 -0.00406 0.00000 -0.00406 2.92069 R19 2.04407 0.00110 0.00189 0.00000 0.00189 2.04596 R20 2.05414 0.00051 0.00096 0.00000 0.00096 2.05510 R21 2.95052 -0.00429 0.00452 0.00000 0.00452 2.95505 R22 2.77672 0.00246 -0.00190 0.00000 -0.00190 2.77481 R23 2.63381 0.00102 -0.00046 0.00000 -0.00042 2.63339 R24 2.63012 -0.00316 -0.00003 0.00000 -0.00006 2.63006 R25 2.61075 0.00083 0.00143 0.00000 0.00150 2.61225 R26 2.03813 0.00036 0.00070 0.00000 0.00070 2.03883 R27 2.62767 0.00042 0.00623 0.00000 0.00626 2.63393 R28 2.62756 -0.00212 -0.01610 0.00000 -0.01614 2.61142 R29 2.05288 0.00010 -0.00131 0.00000 -0.00131 2.05157 R30 2.58810 -0.00122 -0.00896 0.00000 -0.00903 2.57907 R31 2.59930 0.00190 0.00627 0.00000 0.00627 2.60557 R32 2.04176 0.00085 0.00032 0.00000 0.00032 2.04208 R33 2.65953 -0.00170 -0.01259 0.00000 -0.01259 2.64693 R34 2.03571 0.00025 -0.00015 0.00000 -0.00015 2.03556 R35 2.77314 -0.00027 0.00060 0.00000 0.00060 2.77374 R36 2.64112 -0.00052 -0.00015 0.00000 -0.00015 2.64097 R37 2.64142 -0.00009 0.00064 0.00000 0.00064 2.64206 R38 2.61330 -0.00019 -0.00130 0.00000 -0.00130 2.61200 R39 2.03909 0.00074 0.00134 0.00000 0.00134 2.04043 R40 2.64041 -0.00017 0.00086 0.00000 0.00086 2.64126 R41 2.03909 0.00048 0.00088 0.00000 0.00088 2.03997 R42 2.64272 -0.00023 -0.00027 0.00000 -0.00027 2.64244 R43 2.69831 0.00038 -0.00047 0.00000 -0.00047 2.69785 R44 2.61032 0.00020 -0.00030 0.00000 -0.00030 2.61002 R45 2.03938 0.00046 0.00097 0.00000 0.00097 2.04035 R46 2.03945 0.00034 0.00036 0.00000 0.00036 2.03981 A1 1.55494 -0.00008 -0.00299 0.00000 -0.00297 1.55197 A2 1.92013 -0.00148 -0.00771 0.00000 -0.00771 1.91242 A3 1.78101 0.00281 0.00583 0.00000 0.00583 1.78684 A4 1.77628 0.00303 0.00667 0.00000 0.00666 1.78294 A5 1.92238 -0.00217 -0.00500 0.00000 -0.00497 1.91740 A6 2.10700 0.00167 -0.00008 0.00000 -0.00003 2.10697 A7 2.24815 0.00049 0.00310 0.00000 0.00316 2.25130 A8 1.95511 0.00112 -0.00035 0.00000 -0.00034 1.95477 A9 2.01987 -0.00337 -0.00719 0.00000 -0.00718 2.01268 A10 2.14655 0.00157 0.00312 0.00000 0.00312 2.14967 A11 2.11667 0.00180 0.00410 0.00000 0.00410 2.12077 A12 1.92510 -0.00030 -0.00033 0.00000 -0.00034 1.92476 A13 2.21914 0.00032 0.00103 0.00000 0.00103 2.22017 A14 2.13888 -0.00002 -0.00066 0.00000 -0.00065 2.13822 A15 1.93025 0.00012 0.00121 0.00000 0.00121 1.93146 A16 1.87431 0.00040 0.00384 0.00000 0.00384 1.87815 A17 1.91702 -0.00007 0.00005 0.00000 0.00005 1.91707 A18 1.93185 -0.00007 -0.00104 0.00000 -0.00104 1.93081 A19 1.89169 -0.00067 -0.00394 0.00000 -0.00394 1.88774 A20 1.91891 0.00031 -0.00007 0.00000 -0.00006 1.91885 A21 1.83090 -0.00093 -0.00072 0.00000 -0.00064 1.83026 A22 1.95886 -0.00022 -0.00707 0.00000 -0.00706 1.95180 A23 1.95366 0.00258 0.00539 0.00000 0.00543 1.95908 A24 1.92489 0.00089 -0.00566 0.00000 -0.00566 1.91923 A25 1.94385 -0.00009 0.01146 0.00000 0.01148 1.95533 A26 1.85367 -0.00214 -0.00346 0.00000 -0.00349 1.85018 A27 2.08231 0.00495 0.00319 0.00000 0.00320 2.08551 A28 2.14221 -0.00671 -0.01310 0.00000 -0.01310 2.12912 A29 2.05640 0.00176 0.00895 0.00000 0.00901 2.06541 A30 2.06211 -0.00071 0.00647 0.00000 0.00664 2.06875 A31 2.13955 0.00094 -0.00397 0.00000 -0.00399 2.13556 A32 2.08087 -0.00024 -0.00330 0.00000 -0.00333 2.07754 A33 2.05790 0.00100 0.00395 0.00000 0.00390 2.06179 A34 2.09061 -0.00059 0.00111 0.00000 0.00106 2.09167 A35 2.13361 -0.00040 -0.00507 0.00000 -0.00497 2.12864 A36 2.10175 -0.00178 -0.02185 0.00000 -0.02186 2.07989 A37 2.04627 0.00100 0.01259 0.00000 0.01261 2.05888 A38 2.13445 0.00077 0.00887 0.00000 0.00889 2.14334 A39 2.02444 0.00384 0.04532 0.00000 0.04516 2.06960 A40 2.03156 -0.00250 0.01330 0.00000 0.01335 2.04490 A41 2.06680 0.00523 0.02162 0.00000 0.02166 2.08847 A42 2.18374 -0.00269 -0.03503 0.00000 -0.03511 2.14862 A43 2.22243 0.00369 0.00443 0.00000 0.00443 2.22686 A44 2.04358 -0.00226 0.00063 0.00000 0.00063 2.04421 A45 2.01715 -0.00144 -0.00508 0.00000 -0.00508 2.01206 A46 1.97038 -0.00119 0.00069 0.00000 0.00071 1.97108 A47 2.19007 0.00234 0.00032 0.00000 0.00032 2.19039 A48 2.12104 -0.00114 -0.00092 0.00000 -0.00093 2.12012 A49 1.95513 -0.00067 -0.00223 0.00000 -0.00220 1.95292 A50 2.09645 0.00084 0.00132 0.00000 0.00134 2.09779 A51 2.23158 -0.00017 0.00087 0.00000 0.00088 2.23247 A52 1.98908 0.00083 0.00492 0.00000 0.00492 1.99401 A53 2.10593 -0.00068 -0.00608 0.00000 -0.00607 2.09986 A54 2.18801 -0.00015 0.00123 0.00000 0.00123 2.18924 A55 2.11815 0.00045 0.00067 0.00000 0.00067 2.11882 A56 2.07876 -0.00001 0.00156 0.00000 0.00156 2.08032 A57 2.08628 -0.00043 -0.00223 0.00000 -0.00223 2.08404 A58 2.10154 0.00036 0.00155 0.00000 0.00155 2.10308 A59 2.11056 -0.00044 -0.00247 0.00000 -0.00247 2.10809 A60 2.07107 0.00007 0.00092 0.00000 0.00092 2.07199 A61 2.08644 0.00043 0.00125 0.00000 0.00125 2.08769 A62 2.09855 0.00014 0.00079 0.00000 0.00079 2.09934 A63 2.09820 -0.00057 -0.00204 0.00000 -0.00204 2.09616 A64 2.10338 -0.00089 -0.00298 0.00000 -0.00298 2.10040 A65 2.09049 -0.00003 0.00058 0.00000 0.00058 2.09107 A66 2.08932 0.00092 0.00240 0.00000 0.00240 2.09172 A67 2.08452 0.00062 0.00206 0.00000 0.00206 2.08658 A68 2.09792 -0.00064 -0.00225 0.00000 -0.00225 2.09568 A69 2.10074 0.00001 0.00019 0.00000 0.00019 2.10092 A70 2.10421 -0.00009 0.00036 0.00000 0.00036 2.10457 A71 2.08352 -0.00049 -0.00290 0.00000 -0.00290 2.08062 A72 2.09545 0.00058 0.00255 0.00000 0.00255 2.09800 A73 3.12468 0.00153 0.01047 0.00000 0.01047 3.13515 A74 3.14045 0.00005 0.00052 0.00000 0.00052 3.14097 D1 0.01021 -0.00065 -0.00982 0.00000 -0.00982 0.00039 D2 3.08974 -0.00046 -0.00802 0.00000 -0.00803 3.08171 D3 -0.01449 0.00069 0.00986 0.00000 0.00987 -0.00462 D4 3.13384 0.00018 -0.00067 0.00000 -0.00067 3.13317 D5 -2.88113 0.00052 0.00305 0.00000 0.00306 -2.87807 D6 -0.79086 0.00089 -0.00790 0.00000 -0.00791 -0.79878 D7 1.29169 -0.00021 -0.01352 0.00000 -0.01352 1.27817 D8 0.01119 -0.00063 -0.00495 0.00000 -0.00496 0.00622 D9 3.13821 -0.00005 -0.00154 0.00000 -0.00153 3.13668 D10 -0.01537 0.00036 0.00173 0.00000 0.00172 -0.01365 D11 3.13834 -0.00004 -0.00236 0.00000 -0.00236 3.13599 D12 -0.00766 -0.00031 -0.00438 0.00000 -0.00438 -0.01204 D13 -3.04479 -0.00018 0.01110 0.00000 0.01115 -3.03364 D14 -0.00236 0.00060 0.00588 0.00000 0.00590 0.00354 D15 -3.12965 0.00003 0.00253 0.00000 0.00253 -3.12712 D16 0.01542 -0.00008 0.00162 0.00000 0.00164 0.01706 D17 -3.13763 0.00030 0.00550 0.00000 0.00551 -3.13213 D18 3.04173 -0.00014 -0.01587 0.00000 -0.01586 3.02587 D19 -0.11133 0.00024 -0.01199 0.00000 -0.01200 -0.12332 D20 1.76546 0.00029 -0.01139 0.00000 -0.01138 1.75408 D21 -0.34418 0.00006 -0.01325 0.00000 -0.01324 -0.35742 D22 -2.43051 -0.00051 -0.01549 0.00000 -0.01548 -2.44599 D23 -1.25017 0.00059 0.00804 0.00000 0.00802 -1.24215 D24 2.92337 0.00036 0.00617 0.00000 0.00616 2.92954 D25 0.83704 -0.00021 0.00394 0.00000 0.00393 0.84097 D26 -0.00268 0.00039 0.00687 0.00000 0.00685 0.00417 D27 -3.08499 0.00008 0.00511 0.00000 0.00509 -3.07990 D28 -0.00857 0.00013 0.00073 0.00000 0.00072 -0.00785 D29 -3.13166 -0.00014 -0.00505 0.00000 -0.00507 -3.13673 D30 1.27033 -0.00159 -0.03524 0.00000 -0.03524 1.23508 D31 -0.84247 -0.00125 -0.02351 0.00000 -0.02350 -0.86597 D32 -2.89604 0.00090 -0.02266 0.00000 -0.02267 -2.91871 D33 -2.93777 -0.00106 -0.03035 0.00000 -0.03035 -2.96812 D34 1.23262 -0.00073 -0.01862 0.00000 -0.01860 1.21401 D35 -0.82096 0.00142 -0.01777 0.00000 -0.01777 -0.83873 D36 -0.83207 -0.00115 -0.03355 0.00000 -0.03355 -0.86562 D37 -2.94487 -0.00081 -0.02181 0.00000 -0.02180 -2.96667 D38 1.28474 0.00133 -0.02096 0.00000 -0.02097 1.26377 D39 -0.02957 0.00026 -0.00769 0.00000 -0.00771 -0.03728 D40 -3.09725 0.00005 0.00502 0.00000 0.00504 -3.09221 D41 2.00501 -0.00046 -0.01636 0.00000 -0.01638 1.98863 D42 -1.06267 -0.00067 -0.00365 0.00000 -0.00363 -1.06630 D43 -2.16975 -0.00137 -0.00782 0.00000 -0.00784 -2.17759 D44 1.04576 -0.00158 0.00489 0.00000 0.00491 1.05067 D45 0.08793 0.00031 0.00741 0.00000 0.00739 0.09532 D46 -3.04493 0.00035 0.00988 0.00000 0.00985 -3.03508 D47 -1.95564 -0.00013 -0.00301 0.00000 -0.00299 -1.95863 D48 1.19469 -0.00009 -0.00055 0.00000 -0.00053 1.19416 D49 2.23139 0.00017 -0.00040 0.00000 -0.00039 2.23100 D50 -0.90147 0.00021 0.00207 0.00000 0.00207 -0.89940 D51 -3.09657 0.00027 0.00842 0.00000 0.00839 -3.08817 D52 0.00588 -0.00024 -0.00847 0.00000 -0.00849 -0.00261 D53 -0.02527 0.00010 -0.00491 0.00000 -0.00482 -0.03009 D54 3.07718 -0.00040 -0.02179 0.00000 -0.02170 3.05548 D55 0.05475 -0.00072 -0.00242 0.00000 -0.00242 0.05233 D56 -3.13799 0.00014 -0.00409 0.00000 -0.00408 3.14111 D57 -3.01396 -0.00106 0.01041 0.00000 0.01041 -3.00355 D58 0.07648 -0.00021 0.00874 0.00000 0.00875 0.08523 D59 3.13736 -0.00018 -0.00571 0.00000 -0.00567 3.13169 D60 -0.05410 -0.00005 -0.00602 0.00000 -0.00596 -0.06006 D61 0.03356 0.00028 0.01064 0.00000 0.01067 0.04422 D62 3.12528 0.00041 0.01034 0.00000 0.01038 3.13566 D63 -3.10324 -0.00002 0.00957 0.00000 0.00962 -3.09362 D64 0.07782 0.00011 0.01832 0.00000 0.01834 0.09617 D65 0.08912 -0.00020 0.00980 0.00000 0.00984 0.09897 D66 -3.01299 -0.00006 0.01855 0.00000 0.01856 -2.99443 D67 -0.03945 0.00015 -0.00502 0.00000 -0.00501 -0.04446 D68 3.06063 0.00000 -0.01416 0.00000 -0.01413 3.04649 D69 3.04641 0.00073 -0.00595 0.00000 -0.00594 3.04047 D70 -0.04309 0.00007 -0.00394 0.00000 -0.00396 -0.04705 D71 0.10114 -0.00011 -0.00295 0.00000 -0.00295 0.09819 D72 -3.10753 0.00010 -0.00095 0.00000 -0.00096 -3.10849 D73 -3.04907 -0.00015 -0.00534 0.00000 -0.00534 -3.05442 D74 0.02544 0.00005 -0.00335 0.00000 -0.00335 0.02209 D75 0.01658 -0.00063 -0.00839 0.00000 -0.00838 0.00819 D76 3.13865 -0.00036 -0.00232 0.00000 -0.00234 3.13631 D77 -3.13240 -0.00007 0.00315 0.00000 0.00316 -3.12924 D78 -0.01033 0.00021 0.00922 0.00000 0.00921 -0.00112 D79 -3.07113 0.00014 0.00959 0.00000 0.00960 -3.06153 D80 0.07234 0.00011 0.00835 0.00000 0.00835 0.08069 D81 0.09121 -0.00017 0.00310 0.00000 0.00309 0.09430 D82 -3.04851 -0.00020 0.00185 0.00000 0.00185 -3.04666 D83 -3.13828 0.00000 -0.00039 0.00000 -0.00039 -3.13867 D84 0.00815 0.00002 0.00092 0.00000 0.00092 0.00907 D85 0.00142 0.00003 0.00086 0.00000 0.00086 0.00229 D86 -3.13533 0.00005 0.00217 0.00000 0.00217 -3.13316 D87 3.13849 0.00000 0.00056 0.00000 0.00056 3.13905 D88 -0.00059 -0.00001 -0.00034 0.00000 -0.00034 -0.00093 D89 -0.00126 -0.00003 -0.00066 0.00000 -0.00066 -0.00192 D90 -3.14035 -0.00004 -0.00156 0.00000 -0.00156 3.14128 D91 -0.00059 -0.00001 -0.00043 0.00000 -0.00043 -0.00102 D92 -3.14105 0.00000 0.00034 0.00000 0.00034 -3.14071 D93 3.13627 -0.00003 -0.00172 0.00000 -0.00172 3.13455 D94 -0.00419 -0.00002 -0.00095 0.00000 -0.00095 -0.00514 D95 -0.00042 -0.00001 -0.00022 0.00000 -0.00022 -0.00063 D96 3.14122 -0.00000 0.00024 0.00000 0.00024 3.14146 D97 3.14004 -0.00003 -0.00098 0.00000 -0.00098 3.13906 D98 -0.00150 -0.00002 -0.00052 0.00000 -0.00052 -0.00203 D99 0.00058 0.00002 0.00042 0.00000 0.00042 0.00099 D100 3.14105 0.00002 0.00051 0.00000 0.00051 3.14155 D101 -3.14106 0.00001 -0.00004 0.00000 -0.00004 -3.14110 D102 -0.00059 0.00000 0.00005 0.00000 0.00005 -0.00054 D103 0.00027 0.00000 0.00003 0.00000 0.00003 0.00030 D104 3.13934 0.00002 0.00093 0.00000 0.00093 3.14026 D105 -3.14020 0.00000 -0.00006 0.00000 -0.00006 -3.14026 D106 -0.00113 0.00002 0.00084 0.00000 0.00084 -0.00029 Item Value Threshold Converged? Maximum Force 0.006705 0.000002 NO RMS Force 0.001268 0.000001 NO Maximum Displacement 0.093612 0.000006 NO RMS Displacement 0.023501 0.000004 NO Predicted change in Energy=-5.482618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234147 5.338721 7.764812 2 9 0 -0.246260 7.347999 1.484461 3 9 0 3.079662 10.096085 4.778099 4 8 0 2.769878 5.887219 5.095797 5 1 0 1.825668 5.696664 5.056595 6 7 0 4.846420 6.269798 1.496709 7 7 0 4.829904 8.255592 2.575279 8 7 0 4.711641 7.233977 3.451820 9 7 0 1.914652 7.714675 8.765270 10 7 0 -0.156658 9.173699 15.914044 11 6 0 4.909529 7.624007 1.422428 12 6 0 4.710889 6.063844 2.791551 13 6 0 4.461635 7.487064 4.846948 14 6 0 2.966987 7.277576 5.179985 15 6 0 2.077603 8.054101 4.154657 16 6 0 1.261320 7.342539 3.277568 17 6 0 0.532139 8.045545 2.336853 18 6 0 0.537504 9.438546 2.289496 19 6 0 1.382704 10.137784 3.129950 20 6 0 2.147364 9.437309 4.017232 21 6 0 2.617711 7.809458 6.503319 22 6 0 2.244810 7.098125 7.624062 23 6 0 1.779842 5.501820 9.372748 24 6 0 1.658757 6.846003 9.747530 25 6 0 1.271875 7.326578 11.079371 26 6 0 1.091181 6.443998 12.147794 27 6 0 0.723346 6.916583 13.393534 28 6 0 0.532597 8.288138 13.583281 29 6 0 0.712712 9.179969 12.521444 30 6 0 1.079900 8.696731 11.280774 31 6 0 0.152492 8.780745 14.868198 32 1 0 5.027035 8.158417 0.494696 33 1 0 4.617806 5.117048 3.293277 34 1 0 1.218410 6.264495 3.274640 35 1 0 -0.162406 9.927849 1.619173 36 1 0 2.642339 8.882920 6.625048 37 1 0 1.615324 4.627854 9.980547 38 1 0 1.241075 5.382474 12.019126 39 1 0 0.585506 6.231827 14.216602 40 1 0 0.564158 10.238629 12.672903 41 1 0 1.220599 9.375591 10.453427 42 1 0 4.758968 8.507488 5.053151 43 1 0 5.044235 6.800522 5.456799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045029 0.000000 3 F 5.680481 5.427871 0.000000 4 O 2.776958 4.926735 4.232192 0.000000 5 H 2.762141 4.447463 4.583117 0.964043 0.000000 6 N 6.854196 5.205580 5.341295 4.172749 4.703851 7 N 6.494409 5.270773 3.362019 4.025657 4.661595 8 N 5.322770 5.335193 3.551623 2.878692 3.642454 9 N 2.597720 7.603563 4.788099 4.187605 4.223098 10 N 9.318422 14.544899 11.633308 11.679042 11.571672 11 C 7.253002 5.163545 4.551935 4.592188 5.141208 12 C 5.602979 5.284966 4.781865 3.017991 3.686427 13 C 4.253353 5.787048 2.953231 2.341682 3.193400 14 C 3.313238 4.897633 2.849245 1.406781 1.953744 15 C 4.520068 3.609552 2.358495 2.461781 2.536626 16 C 5.009694 2.342661 3.624910 2.774826 2.488438 17 C 6.299720 1.348721 4.080963 4.156636 3.819352 18 C 7.047428 2.373342 3.617743 5.046855 4.828859 19 C 6.725913 3.625473 2.365967 4.884272 4.861247 20 C 5.554306 4.063198 1.371891 3.762176 3.895662 21 C 2.800540 5.796914 2.901456 2.387316 2.680344 22 C 1.765058 6.630427 4.217137 2.852036 2.954938 23 C 1.678824 8.350960 6.626281 4.406927 4.320792 24 C 2.556196 8.494668 6.105509 4.877752 4.832568 25 C 3.982944 9.714293 7.116480 6.333950 6.263956 26 C 4.662461 10.784833 8.461926 7.270398 7.168200 27 C 6.037771 11.956265 9.480886 8.608154 8.497522 28 C 6.741581 12.160260 9.342775 9.099847 9.005118 29 C 6.300436 11.229013 8.148688 8.379401 8.312404 30 C 4.997050 9.977250 6.945648 7.000237 6.949603 31 C 8.163265 13.466112 10.588132 10.522500 10.420107 32 H 8.282843 5.426237 5.088650 5.605643 6.092610 33 H 5.072041 5.648725 5.418615 2.693898 3.352802 34 H 4.695789 2.554208 4.517270 2.421983 1.966356 35 H 8.035698 2.584725 4.529693 6.083740 5.802691 36 H 3.745267 6.093080 2.252608 3.365873 3.644067 37 H 2.407853 9.113076 7.688387 5.174918 5.043006 38 H 4.368900 10.819178 8.833516 7.108058 6.994091 39 H 6.718724 12.808009 10.499459 9.385058 9.259057 40 H 7.133535 11.584203 8.287099 9.011798 8.957065 41 H 4.955023 9.311560 6.015362 6.578237 6.559452 42 H 4.875337 6.255579 2.327953 3.290002 4.062633 43 H 3.919232 6.638414 3.896269 2.477326 3.426053 6 7 8 9 10 6 N 0.000000 7 N 2.259860 0.000000 8 N 2.184095 1.351298 0.000000 9 N 7.969625 6.863474 6.023866 0.000000 10 N 15.534574 14.269947 13.519241 7.584461 0.000000 11 C 1.357712 1.316931 2.075985 7.930627 15.429671 12 C 1.318106 2.205606 1.343565 6.799228 14.337504 13 C 3.585234 2.426260 1.439770 4.678908 12.110078 14 C 4.256103 3.348353 2.456068 3.762012 11.338980 15 C 4.232586 3.179653 2.846882 4.625961 12.022005 16 C 4.144295 3.749889 3.456424 5.538971 12.846958 17 C 4.740479 4.309495 4.401139 6.583719 13.641382 18 C 5.407055 4.461586 4.861536 6.841338 13.644791 19 C 5.442989 3.966547 4.429166 6.157211 12.912481 20 C 4.865293 3.266757 3.427810 5.056232 12.120732 21 C 5.692438 4.530158 3.745313 2.370590 9.905555 22 C 6.708127 5.789011 4.848847 1.338467 8.876872 23 C 8.486795 7.943030 6.830315 2.298681 7.747340 24 C 8.863930 7.967703 7.007609 1.336004 6.836652 25 C 10.282100 9.265108 8.367802 2.432868 5.369043 26 C 11.295034 10.435179 9.452606 3.705967 4.815912 27 C 12.607638 11.648666 10.716572 4.845307 3.495991 28 C 12.991074 11.817107 11.010094 5.045014 2.586841 29 C 12.128538 10.804255 10.101306 4.207207 3.502225 30 C 10.761255 9.489087 8.753383 2.826483 4.819104 31 C 14.392169 13.163199 12.389996 6.441074 1.159216 32 H 2.145584 2.092159 3.114264 8.847950 16.299011 33 H 2.146801 3.226603 2.124931 6.633055 14.090270 34 H 4.040238 4.182877 3.629594 5.721433 13.042578 35 H 6.203602 5.351050 5.862752 7.763955 14.314752 36 H 6.163299 4.645386 4.131634 2.544577 9.705894 37 H 9.225588 8.850537 7.681363 3.330910 7.681862 38 H 11.158276 10.503368 9.427175 4.059612 5.612257 39 H 13.414639 12.555116 11.571942 5.803662 3.476597 40 H 12.609390 11.139615 10.547887 4.843942 3.486925 41 H 10.149647 8.737660 8.111497 2.467838 5.635240 42 H 4.202760 2.491653 2.046541 4.743260 11.940110 43 H 4.000389 3.235170 2.078086 4.644991 11.917854 11 12 13 14 15 11 C 0.000000 12 C 2.085202 0.000000 13 C 3.456400 2.512437 0.000000 14 C 4.244140 3.196710 1.545565 0.000000 15 C 3.958518 3.571187 2.546449 1.563743 0.000000 16 C 4.102463 3.710903 3.567332 2.555917 1.393530 17 C 4.491704 4.647132 4.696106 3.821212 2.385989 18 C 4.812376 5.390530 5.074213 4.350529 2.787009 19 C 4.655449 5.271462 4.410692 3.859195 2.423766 20 C 4.201266 4.410694 3.138110 2.586160 1.391767 21 C 5.576942 4.604974 2.499512 1.468369 2.422350 22 C 6.770343 5.523083 3.574626 2.554849 3.602584 23 C 8.803761 7.226275 5.622817 4.705516 5.816465 24 C 8.971072 7.636289 5.681794 4.770763 5.737173 25 C 10.323640 9.061417 7.003101 6.138287 7.009290 26 C 11.445771 10.039227 8.108656 7.263874 8.213141 27 C 12.701653 11.359124 9.345823 8.522126 9.406636 28 C 12.941598 11.784186 9.612626 8.806979 9.557236 29 C 11.967558 10.971165 8.707367 7.911882 8.551820 30 C 10.630324 9.601202 7.368415 6.541768 7.224259 31 C 14.309304 13.191130 10.984888 10.200116 10.909354 32 H 1.077073 3.124536 4.439874 5.193420 4.701632 33 H 3.141659 1.075553 2.838179 3.309494 3.977548 34 H 4.347795 3.531436 3.805960 2.777444 2.171482 35 H 5.574129 6.328823 6.144730 5.431061 3.867460 36 H 5.813113 5.188621 2.901705 2.184201 2.666214 37 H 9.647286 7.957779 6.529197 5.647426 6.774501 38 H 11.435560 9.881903 8.138885 7.303700 8.347888 39 H 13.576680 12.148201 10.217163 9.403483 10.333914 40 H 12.340652 11.500666 9.165534 8.407452 8.923183 41 H 9.911368 9.047327 6.745625 5.938075 6.492711 42 H 3.739701 3.329946 1.082678 2.177146 2.864013 43 H 4.119760 2.785203 1.087512 2.149224 3.473894 16 17 18 19 20 16 C 0.000000 17 C 1.382341 0.000000 18 C 2.427641 1.393816 0.000000 19 C 2.801771 2.393726 1.381904 0.000000 20 C 2.391702 2.714706 2.361508 1.364785 0.000000 21 C 3.530337 4.665275 4.973680 4.280884 3.008614 22 C 4.463070 5.637856 6.070424 5.493613 4.300058 23 C 6.388139 7.584927 8.198394 7.786039 6.656177 24 C 6.501146 7.591198 7.975008 7.396241 6.307925 25 C 7.801826 8.803167 9.069818 8.432583 7.422633 26 C 8.917243 9.956507 10.317941 9.749387 8.728200 27 C 10.139212 11.115814 11.388349 10.777386 9.813100 28 C 10.374628 11.249044 11.352226 10.649694 9.769204 29 C 9.440675 10.249166 10.236714 9.463955 8.628213 30 C 8.118993 8.984309 9.038117 8.282768 7.378820 31 C 11.732034 12.558632 12.601772 11.880296 11.052332 32 H 4.752962 4.859050 5.001592 4.913614 4.726133 33 H 4.027289 5.116983 6.027585 5.974977 5.029100 34 H 1.078902 2.126629 3.392454 3.879471 3.388384 35 H 3.385424 2.130850 1.085645 2.171148 3.365464 36 H 3.935176 4.852088 4.851398 3.921361 2.711652 37 H 7.240494 8.442746 9.135464 8.794550 7.679521 38 H 8.958632 10.066824 10.564678 10.082186 9.016283 39 H 11.016028 12.017523 12.350757 11.781591 10.804706 40 H 9.856251 10.566200 10.414220 9.578525 8.835683 41 H 7.458412 8.253592 8.192701 7.364817 6.502870 42 H 4.091863 5.045567 5.130830 4.213754 2.959421 43 H 4.399236 5.625224 6.107503 5.473422 4.173351 21 22 23 24 25 21 C 0.000000 22 C 1.378809 0.000000 23 C 3.776352 2.412942 0.000000 24 C 3.517490 2.217237 1.400696 0.000000 25 C 4.794236 3.596937 2.549576 1.467799 0.000000 26 C 6.004571 4.714117 3.010454 2.499004 1.397542 27 C 7.201452 5.969474 4.391408 3.764748 2.413365 28 C 7.396127 6.313485 5.200748 4.249821 2.782210 29 C 6.459500 5.537666 4.958007 3.746598 2.413979 30 C 5.096684 4.157415 3.786547 2.472066 1.398119 31 C 8.774502 7.725704 6.602998 5.677438 4.209848 32 H 6.483068 7.726115 9.819449 9.933914 11.261817 33 H 4.642610 5.320853 6.720272 7.307711 8.757885 34 H 3.843088 4.545977 6.171208 6.513859 7.876847 35 H 6.005957 7.061211 9.136738 8.881699 9.915600 36 H 1.080622 2.083638 4.441350 3.855691 4.913386 37 H 4.818557 3.471529 1.077173 2.230777 2.934021 38 H 6.181383 4.823643 2.703300 2.734324 2.159544 39 H 8.131021 6.853127 5.042051 4.636992 3.392904 40 H 6.941305 6.178847 5.899684 4.611494 3.394149 41 H 4.473036 3.773747 4.060384 2.662534 2.143102 42 H 2.678659 3.862237 6.047160 5.865921 7.061848 43 H 2.828635 3.552799 5.260945 5.465702 6.791226 26 27 28 29 30 26 C 0.000000 27 C 1.382211 0.000000 28 C 2.402809 1.397696 0.000000 29 C 2.787183 2.425607 1.398321 0.000000 30 C 2.413847 2.785644 2.401672 1.381162 0.000000 31 C 3.707036 2.444505 1.427638 2.445502 3.706312 32 H 12.418730 13.654447 13.839359 12.817941 11.498223 33 H 9.622908 10.973621 11.516464 10.812777 9.440923 34 H 8.875882 10.151962 10.527752 9.708713 8.368581 35 H 11.160670 12.185560 12.095931 10.962876 9.818631 36 H 6.233390 7.304890 7.295326 6.211214 4.914434 37 H 2.875772 4.205043 5.248778 5.290804 4.305000 38 H 1.079749 2.123801 3.375116 3.866841 3.399330 39 H 2.140255 1.079505 2.152280 3.403128 3.865134 40 H 3.866874 3.403035 2.152719 1.079709 2.140435 41 H 3.388490 3.864998 3.384063 2.138436 1.079421 42 H 8.248916 9.401022 9.522261 8.520552 7.235651 43 H 7.779663 9.037440 9.413161 8.621663 7.295906 31 32 33 34 35 31 C 0.000000 32 H 15.190326 0.000000 33 H 12.936015 4.153245 0.000000 34 H 11.911267 5.081402 3.587879 0.000000 35 H 13.302318 5.596931 6.985474 4.250575 0.000000 36 H 8.611578 6.617621 5.402311 4.484302 5.832431 37 H 6.578412 10.681106 7.346686 6.914140 10.057974 38 H 4.566231 12.443948 9.360193 8.788886 11.436311 39 H 2.666281 14.550932 11.697060 10.960300 13.149721 40 H 2.667249 13.135954 11.429788 10.224928 11.081941 41 H 4.580927 10.730648 8.996886 7.823932 8.958892 42 H 10.845710 4.579653 3.822586 4.552985 6.166810 43 H 10.790035 5.144574 2.774302 4.436899 7.184473 36 37 38 39 40 36 H 0.000000 37 H 5.515407 0.000000 38 H 6.581241 2.205746 0.000000 39 H 8.300033 4.645150 2.445419 0.000000 40 H 6.537073 6.311460 4.946503 4.293940 0.000000 41 H 4.113460 4.787528 4.289151 4.944500 2.470187 42 H 2.663068 7.015218 8.406313 10.323045 8.868704 43 H 3.386782 6.078011 7.716153 9.845701 9.163178 41 42 43 41 H 0.000000 42 H 6.514341 0.000000 43 H 6.798343 1.777088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3349686 0.0584394 0.0557540 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.8662059322 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.8309879443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-108671.chk" B after Tr= 0.027620 -0.014744 0.009666 Rot= 0.999999 0.000273 -0.000228 -0.001192 Ang= 0.14 deg. B after Tr= -0.027085 0.014810 -0.009763 Rot= 0.999999 -0.000281 0.000218 0.001167 Ang= -0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2135 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 737 639. Error on total polarization charges = 0.01000 SCF Done: E(RPW6B95D3) = -1756.80583888 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000512672 -0.000293938 0.000226095 2 9 -0.000020091 0.000442601 0.000209861 3 9 0.000622359 -0.000590005 0.001933955 4 8 0.001131125 -0.000400909 -0.000308150 5 1 -0.000881408 0.000175966 -0.000307158 6 7 -0.000374470 0.000727977 0.000627301 7 7 -0.000368531 -0.000725140 -0.000168437 8 7 -0.000169541 0.000029830 0.001314978 9 7 -0.000487752 -0.000854973 0.001426702 10 7 0.000151953 0.000075814 -0.000563049 11 6 0.000582995 -0.000015040 -0.000977147 12 6 0.000370782 0.000088980 -0.000315044 13 6 0.000166705 0.000192118 -0.000535884 14 6 -0.000267436 0.000933287 -0.002126219 15 6 0.001459233 -0.000488820 0.001732210 16 6 -0.000432398 -0.000089720 0.000106307 17 6 -0.000111034 0.000637590 -0.000208750 18 6 -0.000156696 -0.001693975 -0.000100903 19 6 -0.000021013 0.001191105 -0.000069317 20 6 -0.000972435 -0.001668867 -0.000801156 21 6 -0.000121202 0.000829020 0.000787446 22 6 0.000729112 0.000684268 -0.001210591 23 6 0.000466146 -0.000718625 0.000091333 24 6 -0.000285651 0.001485391 -0.000473994 25 6 0.000045233 -0.000423854 -0.000046936 26 6 -0.000075026 0.000638533 -0.000093339 27 6 0.000054650 0.000390101 -0.000379582 28 6 -0.000041554 0.000347331 0.000050009 29 6 0.000089832 -0.000716574 -0.000041738 30 6 0.000064625 -0.000116874 -0.000030674 31 6 -0.000240963 -0.000288062 0.000971698 32 1 0.000007853 0.000086662 -0.000210638 33 1 -0.000207269 -0.000314999 0.000109175 34 1 -0.000096327 -0.000087221 -0.000514687 35 1 -0.000010813 0.000049629 -0.000181247 36 1 0.000031367 0.000594006 -0.000397069 37 1 -0.000042620 0.000025834 0.000325435 38 1 0.000081964 -0.000290411 -0.000113218 39 1 -0.000056827 0.000002164 0.000261474 40 1 -0.000055211 0.000145054 0.000171956 41 1 0.000086041 -0.000034166 -0.000264208 42 1 -0.000071131 0.000357698 -0.000119673 43 1 -0.000061902 -0.000318785 0.000212871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126219 RMS 0.000609726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003234551 RMS 0.000574208 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 4 2 5 ITU= 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00915 0.01182 0.01204 0.01213 Eigenvalues --- 0.01442 0.01529 0.01621 0.01643 0.01709 Eigenvalues --- 0.01716 0.01825 0.01842 0.01873 0.01992 Eigenvalues --- 0.02093 0.02122 0.02125 0.02142 0.02184 Eigenvalues --- 0.02192 0.02225 0.02225 0.02228 0.02251 Eigenvalues --- 0.02256 0.02259 0.02271 0.02278 0.02287 Eigenvalues --- 0.02334 0.02358 0.02499 0.02512 0.02549 Eigenvalues --- 0.02593 0.03251 0.04576 0.05509 0.06797 Eigenvalues --- 0.07030 0.07638 0.09240 0.11268 0.12641 Eigenvalues --- 0.15983 0.15989 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16013 0.16124 Eigenvalues --- 0.16131 0.17158 0.19265 0.22003 0.22036 Eigenvalues --- 0.22193 0.22979 0.23466 0.23547 0.23684 Eigenvalues --- 0.23832 0.24057 0.24581 0.24867 0.24955 Eigenvalues --- 0.24973 0.24997 0.24998 0.24999 0.25151 Eigenvalues --- 0.26359 0.27264 0.28175 0.28703 0.34668 Eigenvalues --- 0.34852 0.35431 0.35443 0.35497 0.35783 Eigenvalues --- 0.35872 0.35888 0.35942 0.35953 0.36024 Eigenvalues --- 0.36241 0.36296 0.36343 0.36569 0.39180 Eigenvalues --- 0.40124 0.41255 0.42142 0.42881 0.42953 Eigenvalues --- 0.44009 0.44529 0.45340 0.46085 0.46156 Eigenvalues --- 0.46955 0.47270 0.47283 0.47455 0.48437 Eigenvalues --- 0.48875 0.49321 0.52197 0.52298 0.52669 Eigenvalues --- 0.53920 0.54208 0.54514 0.56218 0.57393 Eigenvalues --- 0.59939 0.63662 1.28777 RFO step: Lambda=-3.46676839D-04 EMin= 2.52516604D-03 Quartic linear search produced a step of -0.00030. Iteration 1 RMS(Cart)= 0.03377561 RMS(Int)= 0.00031948 Iteration 2 RMS(Cart)= 0.00068693 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33548 0.00060 0.00000 -0.00009 -0.00009 3.33539 R2 3.17252 0.00031 0.00000 -0.00320 -0.00320 3.16932 R3 2.54871 -0.00035 -0.00000 0.00182 0.00182 2.55053 R4 2.59250 0.00121 -0.00000 0.00758 0.00758 2.60008 R5 1.82178 0.00084 0.00000 0.00132 0.00132 1.82310 R6 2.65843 0.00022 0.00000 -0.00227 -0.00227 2.65616 R7 2.56570 -0.00041 0.00000 -0.00097 -0.00097 2.56473 R8 2.49086 0.00004 -0.00000 -0.00011 -0.00011 2.49075 R9 2.55358 0.00031 0.00000 -0.00081 -0.00081 2.55278 R10 2.48864 0.00024 -0.00000 0.00061 0.00061 2.48925 R11 2.53897 0.00007 0.00000 0.00006 0.00007 2.53904 R12 2.72077 -0.00038 -0.00000 -0.00051 -0.00051 2.72026 R13 2.52934 0.00083 -0.00000 0.00358 0.00358 2.53291 R14 2.52468 -0.00091 0.00000 -0.00369 -0.00369 2.52099 R15 2.19060 -0.00052 -0.00000 -0.00039 -0.00039 2.19021 R16 2.03537 0.00022 0.00000 0.00035 0.00035 2.03572 R17 2.03250 0.00035 0.00000 0.00075 0.00075 2.03325 R18 2.92069 -0.00008 -0.00000 0.00070 0.00070 2.92139 R19 2.04596 0.00029 0.00000 0.00078 0.00078 2.04674 R20 2.05510 0.00029 0.00000 0.00088 0.00088 2.05598 R21 2.95505 -0.00268 0.00000 -0.01004 -0.01004 2.94501 R22 2.77481 0.00120 -0.00000 0.00496 0.00496 2.77977 R23 2.63339 0.00062 -0.00000 0.00166 0.00165 2.63504 R24 2.63006 -0.00202 -0.00000 -0.00304 -0.00303 2.62703 R25 2.61225 0.00025 0.00000 0.00014 0.00013 2.61238 R26 2.03883 0.00009 0.00000 0.00030 0.00030 2.03913 R27 2.63393 -0.00080 0.00000 -0.00430 -0.00430 2.62963 R28 2.61142 0.00067 -0.00000 0.00567 0.00567 2.61709 R29 2.05157 0.00014 -0.00000 0.00083 0.00083 2.05240 R30 2.57907 0.00047 -0.00000 0.00372 0.00373 2.58280 R31 2.60557 0.00023 0.00000 -0.00119 -0.00119 2.60439 R32 2.04208 0.00055 0.00000 0.00027 0.00027 2.04235 R33 2.64693 0.00044 -0.00000 0.00434 0.00433 2.65126 R34 2.03556 0.00017 -0.00000 0.00062 0.00062 2.03619 R35 2.77374 -0.00018 0.00000 -0.00069 -0.00069 2.77305 R36 2.64097 -0.00029 -0.00000 -0.00071 -0.00071 2.64026 R37 2.64206 -0.00025 0.00000 -0.00101 -0.00101 2.64105 R38 2.61200 0.00017 -0.00000 0.00092 0.00092 2.61292 R39 2.04043 0.00031 0.00000 0.00068 0.00068 2.04111 R40 2.64126 -0.00029 0.00000 -0.00111 -0.00110 2.64016 R41 2.03997 0.00020 0.00000 0.00046 0.00046 2.04043 R42 2.64244 -0.00015 -0.00000 -0.00036 -0.00036 2.64209 R43 2.69785 0.00032 -0.00000 0.00112 0.00112 2.69897 R44 2.61002 0.00027 -0.00000 0.00091 0.00091 2.61092 R45 2.04035 0.00017 0.00000 0.00031 0.00031 2.04066 R46 2.03981 0.00019 0.00000 0.00060 0.00060 2.04041 A1 1.55197 0.00030 -0.00000 0.00288 0.00286 1.55483 A2 1.91242 -0.00061 -0.00000 -0.00331 -0.00331 1.90911 A3 1.78684 0.00065 0.00000 -0.00030 -0.00031 1.78654 A4 1.78294 0.00069 0.00000 -0.00027 -0.00027 1.78267 A5 1.91740 -0.00055 -0.00000 -0.00004 -0.00005 1.91736 A6 2.10697 0.00049 -0.00000 0.00087 0.00087 2.10784 A7 2.25130 0.00006 0.00000 -0.00039 -0.00039 2.25092 A8 1.95477 0.00068 -0.00000 0.00349 0.00348 1.95825 A9 2.01268 -0.00076 -0.00000 0.00038 0.00037 2.01305 A10 2.14967 0.00035 0.00000 -0.00017 -0.00018 2.14949 A11 2.12077 0.00041 0.00000 -0.00012 -0.00013 2.12064 A12 1.92476 -0.00003 -0.00000 0.00024 0.00024 1.92500 A13 2.22017 -0.00003 0.00000 -0.00106 -0.00106 2.21912 A14 2.13822 0.00005 -0.00000 0.00085 0.00084 2.13907 A15 1.93146 0.00003 0.00000 -0.00022 -0.00023 1.93123 A16 1.87815 0.00007 0.00000 0.00006 0.00006 1.87821 A17 1.91707 -0.00004 0.00000 -0.00110 -0.00110 1.91596 A18 1.93081 0.00003 -0.00000 0.00010 0.00010 1.93091 A19 1.88774 -0.00024 -0.00000 -0.00118 -0.00118 1.88657 A20 1.91885 0.00015 -0.00000 0.00238 0.00238 1.92123 A21 1.83026 -0.00059 -0.00000 0.00067 0.00067 1.83093 A22 1.95180 0.00016 -0.00000 -0.00042 -0.00042 1.95138 A23 1.95908 0.00126 0.00000 0.00408 0.00409 1.96317 A24 1.91923 0.00078 -0.00000 0.00041 0.00040 1.91963 A25 1.95533 -0.00021 0.00000 -0.00405 -0.00404 1.95129 A26 1.85018 -0.00135 -0.00000 -0.00077 -0.00078 1.84940 A27 2.08551 0.00292 0.00000 0.00447 0.00447 2.08998 A28 2.12912 -0.00323 -0.00000 -0.00172 -0.00172 2.12739 A29 2.06541 0.00033 0.00000 -0.00237 -0.00238 2.06303 A30 2.06875 -0.00066 0.00000 -0.00334 -0.00337 2.06539 A31 2.13556 0.00079 -0.00000 0.00385 0.00386 2.13943 A32 2.07754 -0.00014 -0.00000 -0.00052 -0.00051 2.07703 A33 2.06179 0.00026 0.00000 0.00007 0.00008 2.06187 A34 2.09167 -0.00049 0.00000 -0.00263 -0.00262 2.08905 A35 2.12864 0.00023 -0.00000 0.00243 0.00240 2.13104 A36 2.07989 0.00036 -0.00001 0.00766 0.00765 2.08755 A37 2.05888 -0.00020 0.00000 -0.00446 -0.00445 2.05443 A38 2.14334 -0.00017 0.00000 -0.00319 -0.00319 2.14016 A39 2.06960 -0.00102 0.00001 -0.01568 -0.01566 2.05394 A40 2.04490 -0.00229 0.00000 -0.00907 -0.00907 2.03583 A41 2.08847 0.00154 0.00001 -0.00302 -0.00302 2.08544 A42 2.14862 0.00078 -0.00001 0.01219 0.01219 2.16081 A43 2.22686 0.00151 0.00000 0.00312 0.00312 2.22999 A44 2.04421 -0.00121 0.00000 -0.00367 -0.00367 2.04053 A45 2.01206 -0.00030 -0.00000 0.00053 0.00053 2.01259 A46 1.97108 -0.00083 0.00000 -0.00418 -0.00418 1.96690 A47 2.19039 0.00104 0.00000 0.00405 0.00405 2.19444 A48 2.12012 -0.00021 -0.00000 0.00039 0.00039 2.12051 A49 1.95292 -0.00022 -0.00000 -0.00080 -0.00082 1.95211 A50 2.09779 0.00040 0.00000 0.00243 0.00244 2.10022 A51 2.23247 -0.00017 0.00000 -0.00165 -0.00165 2.23082 A52 1.99401 0.00007 0.00000 -0.00135 -0.00136 1.99265 A53 2.09986 0.00001 -0.00000 0.00181 0.00182 2.10167 A54 2.18924 -0.00008 0.00000 -0.00043 -0.00043 2.18882 A55 2.11882 0.00034 0.00000 0.00171 0.00171 2.12053 A56 2.08032 -0.00018 0.00000 -0.00139 -0.00139 2.07893 A57 2.08404 -0.00016 -0.00000 -0.00032 -0.00032 2.08373 A58 2.10308 0.00013 0.00000 0.00025 0.00025 2.10333 A59 2.10809 -0.00015 -0.00000 -0.00035 -0.00035 2.10774 A60 2.07199 0.00002 0.00000 0.00010 0.00010 2.07210 A61 2.08769 0.00018 0.00000 0.00058 0.00058 2.08827 A62 2.09934 0.00008 0.00000 0.00077 0.00077 2.10011 A63 2.09616 -0.00027 -0.00000 -0.00135 -0.00135 2.09481 A64 2.10040 -0.00038 -0.00000 -0.00124 -0.00124 2.09916 A65 2.09107 0.00002 0.00000 0.00010 0.00010 2.09117 A66 2.09172 0.00036 0.00000 0.00113 0.00113 2.09285 A67 2.08658 0.00028 0.00000 0.00105 0.00105 2.08763 A68 2.09568 -0.00029 -0.00000 -0.00142 -0.00142 2.09425 A69 2.10092 0.00002 0.00000 0.00038 0.00038 2.10130 A70 2.10457 -0.00005 0.00000 -0.00032 -0.00032 2.10425 A71 2.08062 -0.00018 -0.00000 -0.00073 -0.00074 2.07988 A72 2.09800 0.00023 0.00000 0.00105 0.00105 2.09905 A73 3.13515 0.00059 0.00000 0.03488 0.03489 3.17004 A74 3.14097 0.00002 0.00000 0.00108 0.00108 3.14206 D1 0.00039 -0.00022 -0.00000 -0.00868 -0.00868 -0.00829 D2 3.08171 -0.00012 -0.00000 -0.00363 -0.00363 3.07808 D3 -0.00462 0.00024 0.00000 0.00928 0.00929 0.00467 D4 3.13317 0.00008 -0.00000 0.00449 0.00449 3.13766 D5 -2.87807 -0.00003 0.00000 0.01484 0.01484 -2.86323 D6 -0.79878 0.00064 -0.00000 0.01551 0.01551 -0.78327 D7 1.27817 -0.00011 -0.00000 0.01703 0.01702 1.29519 D8 0.00622 -0.00023 -0.00000 -0.00752 -0.00752 -0.00130 D9 3.13668 0.00001 -0.00000 0.00155 0.00155 3.13823 D10 -0.01365 0.00014 0.00000 0.00433 0.00433 -0.00932 D11 3.13599 -0.00002 -0.00000 -0.00089 -0.00088 3.13510 D12 -0.01204 -0.00012 -0.00000 -0.00412 -0.00412 -0.01616 D13 -3.03364 -0.00013 0.00000 -0.00761 -0.00760 -3.04124 D14 0.00354 0.00023 0.00000 0.00733 0.00733 0.01087 D15 -3.12712 -0.00001 0.00000 -0.00158 -0.00158 -3.12870 D16 0.01706 -0.00002 0.00000 -0.00022 -0.00022 0.01685 D17 -3.13213 0.00013 0.00000 0.00470 0.00471 -3.12742 D18 3.02587 0.00002 -0.00000 0.00375 0.00374 3.02961 D19 -0.12332 0.00016 -0.00000 0.00867 0.00867 -0.11466 D20 1.75408 0.00017 -0.00000 0.00623 0.00623 1.76031 D21 -0.35742 0.00006 -0.00000 0.00621 0.00620 -0.35122 D22 -2.44599 -0.00014 -0.00000 0.00393 0.00393 -2.44206 D23 -1.24215 0.00020 0.00000 0.00196 0.00196 -1.24018 D24 2.92954 0.00009 0.00000 0.00194 0.00194 2.93148 D25 0.84097 -0.00010 0.00000 -0.00034 -0.00034 0.84063 D26 0.00417 0.00014 0.00000 0.00553 0.00553 0.00969 D27 -3.07990 -0.00000 0.00000 0.00056 0.00057 -3.07933 D28 -0.00785 0.00004 0.00000 0.00167 0.00167 -0.00618 D29 -3.13673 -0.00003 -0.00000 -0.00118 -0.00118 -3.13791 D30 1.23508 -0.00048 -0.00001 -0.04259 -0.04260 1.19248 D31 -0.86597 -0.00074 -0.00001 -0.04269 -0.04270 -0.90867 D32 -2.91871 0.00056 -0.00001 -0.03948 -0.03948 -2.95819 D33 -2.96812 -0.00035 -0.00001 -0.04260 -0.04261 -3.01073 D34 1.21401 -0.00061 -0.00001 -0.04270 -0.04271 1.17131 D35 -0.83873 0.00069 -0.00001 -0.03948 -0.03949 -0.87822 D36 -0.86562 -0.00030 -0.00001 -0.04036 -0.04037 -0.90599 D37 -2.96667 -0.00056 -0.00001 -0.04047 -0.04047 -3.00714 D38 1.26377 0.00073 -0.00001 -0.03725 -0.03726 1.22651 D39 -0.03728 -0.00016 -0.00000 -0.00945 -0.00945 -0.04673 D40 -3.09221 -0.00039 0.00000 -0.01463 -0.01463 -3.10684 D41 1.98863 -0.00030 -0.00000 -0.00862 -0.00862 1.98000 D42 -1.06630 -0.00053 -0.00000 -0.01380 -0.01380 -1.08011 D43 -2.17759 -0.00092 -0.00000 -0.01372 -0.01372 -2.19131 D44 1.05067 -0.00115 0.00000 -0.01890 -0.01890 1.03177 D45 0.09532 -0.00003 0.00000 0.00124 0.00124 0.09656 D46 -3.03508 0.00002 0.00000 0.00329 0.00329 -3.03179 D47 -1.95863 0.00001 -0.00000 0.00038 0.00038 -1.95825 D48 1.19416 0.00006 -0.00000 0.00243 0.00243 1.19659 D49 2.23100 0.00003 -0.00000 0.00266 0.00266 2.23366 D50 -0.89940 0.00008 0.00000 0.00471 0.00471 -0.89469 D51 -3.08817 0.00015 0.00000 -0.00063 -0.00064 -3.08881 D52 -0.00261 -0.00008 -0.00000 -0.00082 -0.00084 -0.00344 D53 -0.03009 0.00019 -0.00000 0.00438 0.00437 -0.02572 D54 3.05548 -0.00004 -0.00001 0.00419 0.00417 3.05965 D55 0.05233 -0.00054 -0.00000 -0.00330 -0.00331 0.04902 D56 3.14111 0.00016 -0.00000 -0.00132 -0.00135 3.13977 D57 -3.00355 -0.00090 0.00000 -0.00876 -0.00874 -3.01230 D58 0.08523 -0.00020 0.00000 -0.00678 -0.00678 0.07845 D59 3.13169 -0.00001 -0.00000 0.00650 0.00648 3.13817 D60 -0.06006 0.00000 -0.00000 0.00327 0.00325 -0.05681 D61 0.04422 0.00018 0.00000 0.00653 0.00652 0.05075 D62 3.13566 0.00019 0.00000 0.00331 0.00329 3.13895 D63 -3.09362 -0.00014 0.00000 -0.01089 -0.01091 -3.10453 D64 0.09617 -0.00007 0.00001 -0.01109 -0.01110 0.08507 D65 0.09897 -0.00018 0.00000 -0.00769 -0.00771 0.09126 D66 -2.99443 -0.00010 0.00001 -0.00790 -0.00789 -3.00232 D67 -0.04446 0.00015 -0.00000 0.00503 0.00503 -0.03943 D68 3.04649 0.00007 -0.00000 0.00522 0.00521 3.05170 D69 3.04047 0.00063 -0.00000 0.00391 0.00391 3.04437 D70 -0.04705 0.00003 -0.00000 0.00204 0.00204 -0.04501 D71 0.09819 -0.00002 -0.00000 -0.00181 -0.00181 0.09638 D72 -3.10849 0.00008 -0.00000 0.00351 0.00351 -3.10497 D73 -3.05442 -0.00007 -0.00000 -0.00385 -0.00386 -3.05828 D74 0.02209 0.00003 -0.00000 0.00147 0.00147 0.02356 D75 0.00819 -0.00022 -0.00000 -0.00846 -0.00846 -0.00026 D76 3.13631 -0.00014 -0.00000 -0.00541 -0.00542 3.13089 D77 -3.12924 -0.00004 0.00000 -0.00322 -0.00322 -3.13246 D78 -0.00112 0.00004 0.00000 -0.00018 -0.00018 -0.00130 D79 -3.06153 0.00001 0.00000 -0.00285 -0.00285 -3.06437 D80 0.08069 0.00000 0.00000 -0.00300 -0.00300 0.07770 D81 0.09430 -0.00008 0.00000 -0.00604 -0.00604 0.08826 D82 -3.04666 -0.00008 0.00000 -0.00619 -0.00619 -3.05285 D83 -3.13867 0.00001 -0.00000 0.00019 0.00019 -3.13848 D84 0.00907 0.00001 0.00000 0.00010 0.00010 0.00917 D85 0.00229 0.00001 0.00000 0.00034 0.00034 0.00263 D86 -3.13316 0.00001 0.00000 0.00025 0.00025 -3.13291 D87 3.13905 -0.00001 0.00000 -0.00034 -0.00033 3.13872 D88 -0.00093 -0.00001 -0.00000 -0.00009 -0.00009 -0.00102 D89 -0.00192 -0.00001 -0.00000 -0.00048 -0.00048 -0.00241 D90 3.14128 -0.00001 -0.00000 -0.00024 -0.00024 3.14104 D91 -0.00102 -0.00000 -0.00000 0.00006 0.00006 -0.00096 D92 -3.14071 -0.00000 0.00000 -0.00003 -0.00003 -3.14074 D93 3.13455 -0.00000 -0.00000 0.00015 0.00015 3.13470 D94 -0.00514 -0.00000 -0.00000 0.00006 0.00006 -0.00508 D95 -0.00063 -0.00001 -0.00000 -0.00033 -0.00033 -0.00097 D96 3.14146 -0.00000 0.00000 -0.00017 -0.00017 3.14130 D97 3.13906 -0.00001 -0.00000 -0.00024 -0.00024 3.13882 D98 -0.00203 -0.00000 -0.00000 -0.00008 -0.00008 -0.00210 D99 0.00099 0.00001 0.00000 0.00020 0.00020 0.00119 D100 3.14155 0.00001 0.00000 0.00023 0.00023 -3.14140 D101 -3.14110 0.00000 -0.00000 0.00003 0.00003 -3.14107 D102 -0.00054 0.00000 0.00000 0.00006 0.00006 -0.00048 D103 0.00030 0.00000 0.00000 0.00021 0.00021 0.00051 D104 3.14026 0.00000 0.00000 -0.00003 -0.00003 3.14023 D105 -3.14026 0.00000 -0.00000 0.00018 0.00018 -3.14008 D106 -0.00029 0.00000 0.00000 -0.00007 -0.00007 -0.00036 Item Value Threshold Converged? Maximum Force 0.003235 0.000002 NO RMS Force 0.000574 0.000001 NO Maximum Displacement 0.193411 0.000006 NO RMS Displacement 0.033821 0.000004 NO Predicted change in Energy=-1.769547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.241264 5.339693 7.760895 2 9 0 -0.246455 7.390324 1.465951 3 9 0 3.033543 10.103287 4.832204 4 8 0 2.772149 5.901809 5.072038 5 1 0 1.828574 5.708330 5.017635 6 7 0 4.881690 6.198821 1.531519 7 7 0 4.828259 8.217624 2.545908 8 7 0 4.714849 7.223372 3.453351 9 7 0 1.909535 7.711236 8.762450 10 7 0 -0.158088 9.197936 15.900237 11 6 0 4.933069 7.550049 1.415193 12 6 0 4.736244 6.032815 2.830955 13 6 0 4.451862 7.516469 4.837941 14 6 0 2.958572 7.291609 5.168755 15 6 0 2.065545 8.067474 4.154238 16 6 0 1.260363 7.362034 3.260708 17 6 0 0.528412 8.077437 2.331457 18 6 0 0.521868 9.468760 2.307691 19 6 0 1.350476 10.171654 3.166359 20 6 0 2.113605 9.452333 4.042852 21 6 0 2.608762 7.814877 6.498281 22 6 0 2.244467 7.098919 7.618136 23 6 0 1.799237 5.498020 9.370960 24 6 0 1.663605 6.843332 9.745281 25 6 0 1.275824 7.320195 11.077792 26 6 0 1.101760 6.437642 12.146847 27 6 0 0.732474 6.908855 13.393216 28 6 0 0.533486 8.278623 13.583113 29 6 0 0.707402 9.170137 12.520226 30 6 0 1.076261 8.688778 11.278789 31 6 0 0.151638 8.769195 14.868952 32 1 0 5.052785 8.056068 0.471744 33 1 0 4.646521 5.100705 3.360848 34 1 0 1.227241 6.283786 3.235067 35 1 0 -0.177359 9.959116 1.636715 36 1 0 2.624848 8.888505 6.621224 37 1 0 1.646684 4.623672 9.981907 38 1 0 1.257918 5.376627 12.018411 39 1 0 0.599548 6.224220 14.217511 40 1 0 0.552567 10.228001 12.672129 41 1 0 1.212251 9.367680 10.450277 42 1 0 4.730410 8.548357 5.013151 43 1 0 5.041334 6.857631 5.472091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072493 0.000000 3 F 5.647722 5.426805 0.000000 4 O 2.797814 4.932698 4.216428 0.000000 5 H 2.798514 4.444020 4.560919 0.964742 0.000000 6 N 6.820196 5.265154 5.436453 4.132029 4.659947 7 N 6.493930 5.253899 3.464662 3.996490 4.626457 8 N 5.312420 5.347165 3.608593 2.853203 3.615650 9 N 2.595644 7.615128 4.736258 4.199674 4.247567 10 N 9.321579 14.547299 11.554546 11.691905 11.599793 11 C 7.238744 5.182235 4.669389 4.556181 5.099746 12 C 5.568630 5.341662 4.844888 2.982832 3.652589 13 C 4.262482 5.784497 2.950134 2.341658 3.191127 14 C 3.323205 4.898235 2.832741 1.405579 1.951027 15 C 4.525443 3.609815 2.353974 2.455962 2.523325 16 C 5.030279 2.343598 3.623291 2.774648 2.478789 17 C 6.317269 1.349683 4.078417 4.156741 3.810333 18 C 7.052868 2.370389 3.617223 5.042670 4.815819 19 C 6.726895 3.630065 2.369057 4.887162 4.855622 20 C 5.545624 4.057362 1.375901 3.754880 3.879304 21 C 2.802817 5.801452 2.862354 2.391797 2.690454 22 C 1.765011 6.643718 4.172564 2.862540 2.978138 23 C 1.677130 8.381816 6.582728 4.426096 4.358500 24 C 2.555858 8.514390 6.053294 4.894337 4.864779 25 C 3.981993 9.731893 7.059926 6.349794 6.295168 26 C 4.662675 10.807721 8.406708 7.289048 7.203180 27 C 6.038357 11.977052 9.422857 8.626494 8.531884 28 C 6.741813 12.174687 9.282138 9.115879 9.036098 29 C 6.298910 11.237196 8.086247 8.391701 8.338465 30 C 4.994915 9.986358 6.884057 7.011917 6.975033 31 C 8.164098 13.479622 10.527178 10.538904 10.451289 32 H 8.271339 5.432642 5.223223 5.568199 6.047523 33 H 5.020238 5.724875 5.458243 2.661431 3.324903 34 H 4.733146 2.554599 4.516876 2.430455 1.967308 35 H 8.043282 2.575388 4.532309 6.079702 5.789954 36 H 3.747005 6.088167 2.200755 3.367793 3.649529 37 H 2.408134 9.152041 7.646503 5.196837 5.084639 38 H 4.369757 10.847697 8.782695 7.128871 7.031823 39 H 6.720529 12.832686 10.442963 9.405521 9.295933 40 H 7.132143 11.587462 8.224063 9.022408 8.980361 41 H 4.951396 9.314283 5.951551 6.585665 6.579079 42 H 4.903210 6.220358 2.308659 3.292791 4.060348 43 H 3.922136 6.655346 3.869750 2.494562 3.442274 6 7 8 9 10 6 N 0.000000 7 N 2.259957 0.000000 8 N 2.184257 1.350871 0.000000 9 N 7.962881 6.886275 6.024478 0.000000 10 N 15.519476 14.288555 13.511825 7.578480 0.000000 11 C 1.357198 1.317254 2.075674 7.946692 15.441888 12 C 1.318047 2.205247 1.343600 6.781593 14.310088 13 C 3.585160 2.426255 1.439500 4.680078 12.101792 14 C 4.257001 3.351502 2.455968 3.767122 11.336329 15 C 4.277989 3.200291 2.867501 4.624593 12.007955 16 C 4.178178 3.738029 3.462631 5.550904 12.850691 17 C 4.808339 4.307473 4.417502 6.587813 13.632263 18 C 5.504815 4.490779 4.892381 6.832162 13.612238 19 C 5.561077 4.037099 4.482604 6.138603 12.859843 20 C 4.955242 3.336869 3.475953 5.034647 12.075715 21 C 5.696188 4.550783 3.749278 2.371945 9.897732 22 C 6.694179 5.801292 4.843936 1.340360 8.875322 23 C 8.452779 7.946859 6.818778 2.297994 7.755770 24 C 8.845189 7.983401 7.003065 1.334052 6.837120 25 C 10.266016 9.285377 8.364710 2.432141 5.370102 26 C 11.270763 10.451467 9.447151 3.705224 4.826426 27 C 12.586500 11.668437 10.712570 4.844923 3.509722 28 C 12.979729 11.843509 11.009516 5.045218 2.586982 29 C 12.124566 10.834010 10.102364 4.206471 3.489172 30 C 10.755949 9.516443 8.753526 2.825225 4.810473 31 C 14.382883 13.192135 12.390659 6.441960 1.159008 32 H 2.145171 2.092527 3.114091 8.873260 16.324689 33 H 2.146534 3.226816 2.125780 6.594185 14.039511 34 H 4.032902 4.145119 3.618547 5.749357 13.069734 35 H 6.304352 5.377326 5.892212 7.757848 14.283832 36 H 6.183271 4.681166 4.144418 2.546072 9.692294 37 H 9.184521 8.850593 7.667733 3.330048 7.694656 38 H 11.125764 10.514130 9.419188 4.059099 5.628148 39 H 13.389241 12.573066 11.567245 5.803876 3.499795 40 H 12.613040 11.174234 10.551694 4.843661 3.462189 41 H 10.151388 8.767964 8.113151 2.465517 5.622163 42 H 4.202971 2.491234 2.046657 4.766062 11.951904 43 H 3.998452 3.233810 2.077419 4.622042 11.885170 11 12 13 14 15 11 C 0.000000 12 C 2.084496 0.000000 13 C 3.456572 2.511990 0.000000 14 C 4.249077 3.195308 1.545935 0.000000 15 C 3.999099 3.608815 2.542747 1.558431 0.000000 16 C 4.114614 3.746099 3.563310 2.555292 1.394404 17 C 4.529755 4.704872 4.689414 3.817520 2.384410 18 C 4.892515 5.462645 5.065418 4.343179 2.785010 19 C 4.772250 5.357790 4.411665 3.858785 2.432037 20 C 4.297982 4.476610 3.138022 2.578828 1.390162 21 C 5.595562 4.599044 2.498558 1.470991 2.419385 22 C 6.775589 5.501148 3.574413 2.558622 3.601208 23 C 8.793517 7.189136 5.626616 4.713761 5.821271 24 C 8.976592 7.609596 5.684143 4.777288 5.737582 25 C 10.334123 9.035606 7.004390 6.144036 7.008401 26 C 11.449225 10.007956 8.112160 7.271229 8.213831 27 C 12.709412 11.329562 9.348570 8.528995 9.406284 28 C 12.959376 11.760771 9.613146 8.812301 9.554866 29 C 11.991777 10.952458 8.704775 7.914592 8.546939 30 C 10.651863 9.582041 7.365698 6.544286 7.219690 31 C 14.330109 13.168893 10.985555 10.205682 10.906903 32 H 1.077257 3.124040 4.440265 5.199234 4.741782 33 H 3.141173 1.075948 2.838241 3.304204 4.011561 34 H 4.318394 3.541101 3.806165 2.784307 2.174667 35 H 5.654127 6.401995 6.135475 5.424478 3.866116 36 H 5.849967 5.194141 2.898372 2.184288 2.659498 37 H 9.630815 7.916260 6.534346 5.657329 6.782104 38 H 11.430605 9.845744 8.144897 7.312808 8.350936 39 H 13.580743 12.116210 10.221867 9.411923 10.335192 40 H 12.372502 11.487011 9.161408 8.409035 8.916918 41 H 9.938863 9.032935 6.739464 5.937523 6.485271 42 H 3.739384 3.330160 1.083089 2.177852 2.840859 43 H 4.116987 2.783702 1.087976 2.149011 3.472143 16 17 18 19 20 16 C 0.000000 17 C 1.382411 0.000000 18 C 2.427326 1.391542 0.000000 19 C 2.812648 2.399708 1.384905 0.000000 20 C 2.389377 2.707776 2.354715 1.366759 0.000000 21 C 3.536259 4.664677 4.965027 4.270760 2.992586 22 C 4.474916 5.643697 6.065008 5.482632 4.282329 23 C 6.410937 7.604143 8.202940 7.780831 6.642602 24 C 6.517772 7.601083 7.969579 7.379567 6.287057 25 C 7.817212 8.810812 9.060875 8.409945 7.398532 26 C 8.935498 9.967925 10.311787 9.729022 8.705569 27 C 10.156365 11.125184 11.379206 10.752506 9.788059 28 C 10.388481 11.253455 11.338065 10.618842 9.741199 29 C 9.450592 10.248758 10.218585 9.429285 8.597844 30 C 8.129192 8.984911 9.021991 8.251402 7.349686 31 C 11.745668 12.562216 12.586173 11.847143 11.023631 32 H 4.758410 4.891721 5.088773 5.044179 4.831267 33 H 4.073046 5.184534 6.099328 6.051137 5.081088 34 H 1.079061 2.126513 3.391407 3.890428 3.387898 35 H 3.383671 2.126381 1.086083 2.172386 3.360780 36 H 3.935099 4.843034 4.833818 3.899563 2.688359 37 H 7.267901 8.468081 9.145145 8.793154 7.668530 38 H 8.979934 10.082838 10.563400 10.067755 8.997395 39 H 11.035526 12.029869 12.344104 11.759001 10.781316 40 H 9.863548 10.561960 10.392255 9.539366 8.803574 41 H 7.464237 8.249096 8.172426 7.329457 6.471066 42 H 4.064437 5.006998 5.087090 4.179676 2.933653 43 H 4.409125 5.631871 6.103851 5.470063 4.164949 21 22 23 24 25 21 C 0.000000 22 C 1.378181 0.000000 23 C 3.778286 2.415263 0.000000 24 C 3.518556 2.219791 1.402989 0.000000 25 C 4.795139 3.599507 2.550992 1.467432 0.000000 26 C 6.006174 4.717232 3.012459 2.499554 1.397167 27 C 7.202878 5.972754 4.393971 3.765464 2.413631 28 C 7.397072 6.316653 5.203471 4.250433 2.783214 29 C 6.458771 5.539224 4.959277 3.745486 2.413712 30 C 5.095637 4.158453 3.787274 2.470281 1.397585 31 C 8.775894 7.729430 6.606291 5.678644 4.211447 32 H 6.507731 7.737810 9.814542 9.947651 11.282518 33 H 4.621978 5.280836 6.662307 7.259169 8.708557 34 H 3.860233 4.572798 6.212390 6.548770 7.911058 35 H 5.999588 7.058567 9.144772 8.879533 9.910075 36 H 1.080764 2.083541 4.442754 3.855704 4.913294 37 H 4.821311 3.474421 1.077503 2.232301 2.934236 38 H 6.183986 4.827213 2.704951 2.735493 2.159291 39 H 8.133489 6.857303 5.045362 4.638573 3.393574 40 H 6.940281 6.180333 5.901239 4.610512 3.394163 41 H 4.469867 3.772766 4.060018 2.659525 2.142432 42 H 2.691653 3.881589 6.073453 5.891134 7.086778 43 H 2.808344 3.533582 5.249849 5.446964 6.768820 26 27 28 29 30 26 C 0.000000 27 C 1.382697 0.000000 28 C 2.403125 1.397111 0.000000 29 C 2.785940 2.424074 1.398132 0.000000 30 C 2.412838 2.785159 2.402653 1.381641 0.000000 31 C 3.707928 2.444592 1.428233 2.446659 3.708189 32 H 12.431328 13.672806 13.870169 12.856494 11.532791 33 H 9.567994 10.919596 11.467821 10.768990 9.397596 34 H 8.913991 10.189381 10.561379 9.737322 8.396918 35 H 11.157948 12.179787 12.084940 10.947882 9.805861 36 H 6.233701 7.304790 7.294768 6.209198 4.912323 37 H 2.876525 4.206527 5.250387 5.291093 4.304924 38 H 1.080108 2.124595 3.375600 3.865955 3.398585 39 H 2.141359 1.079749 2.151138 3.401593 3.864892 40 H 3.865793 3.401332 2.151820 1.079872 2.141228 41 H 3.387578 3.864828 3.385473 2.139763 1.079738 42 H 8.277187 9.428517 9.546265 8.539753 7.254704 43 H 7.762023 9.017379 9.387683 8.591093 7.265855 31 32 33 34 35 31 C 0.000000 32 H 15.225288 0.000000 33 H 12.887911 4.152847 0.000000 34 H 11.944934 5.041005 3.620356 0.000000 35 H 13.289705 5.686225 7.060213 4.246844 0.000000 36 H 8.611388 6.663628 5.391164 4.494878 5.817552 37 H 6.580557 10.668930 7.284573 6.960729 10.071560 38 H 4.567161 12.446121 9.301192 8.830119 11.438481 39 H 2.664938 14.564790 11.640765 11.000528 13.146462 40 H 2.667375 13.184030 11.390767 10.250373 11.062796 41 H 4.583424 10.772239 8.958866 7.846647 8.942018 42 H 10.869716 4.579373 3.824062 4.534541 6.121826 43 H 10.764024 5.141969 2.774890 4.458798 7.180813 36 37 38 39 40 36 H 0.000000 37 H 5.517227 0.000000 38 H 6.582659 2.205772 0.000000 39 H 8.300833 4.647429 2.447020 0.000000 40 H 6.534680 6.312122 4.945775 4.291931 0.000000 41 H 4.109340 4.786828 4.288314 4.944573 2.472238 42 H 2.671141 7.042802 8.437520 10.353061 8.884566 43 H 3.359221 6.070640 7.704669 9.829194 9.129566 41 42 43 41 H 0.000000 42 H 6.527715 0.000000 43 H 6.763472 1.779285 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3320311 0.0585956 0.0556957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2821.0567570365 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.0216223103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-108671.chk" B after Tr= -0.028439 0.016266 -0.007397 Rot= 1.000000 -0.000328 0.000022 0.000934 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3177 1044. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 3278 1763. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80593864 A.U. after 12 cycles NFock= 12 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 0.000449933 -0.000797375 -0.000783637 2 9 0.000504064 0.000420077 0.000339930 3 9 -0.000072157 0.000011931 0.000758880 4 8 -0.000149559 -0.000956636 0.001025342 5 1 -0.000149300 0.000003139 0.000000394 6 7 0.000474524 0.000606440 0.000779779 7 7 0.000578689 -0.000666983 -0.000527841 8 7 -0.000894258 -0.000194523 0.001360344 9 7 0.000084516 0.000127465 0.000321775 10 7 0.000007203 -0.001062686 0.000344177 11 6 -0.000621876 0.000732178 -0.001237804 12 6 0.000055121 -0.000534042 -0.000316450 13 6 0.000490176 -0.000324039 0.000013458 14 6 0.000356039 0.001390206 -0.001298499 15 6 -0.000059116 -0.001107013 0.000175760 16 6 0.000009852 0.000112939 0.000239275 17 6 -0.000582065 -0.000738531 -0.000046269 18 6 -0.000139284 0.000938508 0.000055718 19 6 0.000092585 -0.001133555 -0.000020576 20 6 0.000009602 0.000866623 -0.000715564 21 6 -0.000258475 0.000058382 0.000667929 22 6 -0.000321676 0.000551076 0.000142840 23 6 -0.000259528 0.000129456 0.000153610 24 6 0.000310766 0.000179642 -0.000771190 25 6 0.000083678 -0.000330826 0.000002187 26 6 -0.000100103 0.000045807 0.000238421 27 6 0.000176145 -0.000188825 -0.000608176 28 6 -0.000063226 -0.001049809 0.000665150 29 6 0.000052951 0.000009691 -0.000223984 30 6 -0.000158484 0.000489454 0.000416642 31 6 0.000034398 0.002211673 -0.000879258 32 1 0.000074931 0.000053235 -0.000081341 33 1 -0.000025630 0.000072144 0.000019048 34 1 0.000058880 -0.000045486 -0.000272673 35 1 0.000101658 0.000045957 -0.000050336 36 1 -0.000021217 0.000180530 -0.000046694 37 1 -0.000030379 0.000061324 -0.000000448 38 1 0.000010378 -0.000059136 -0.000020686 39 1 0.000007467 -0.000047799 0.000005557 40 1 -0.000011007 0.000073057 0.000028740 41 1 0.000013878 -0.000039644 0.000028616 42 1 -0.000182985 -0.000069400 0.000143917 43 1 0.000062891 -0.000024627 -0.000026061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211673 RMS 0.000512347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436293 RMS 0.000342579 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 DE= -9.98D-05 DEPred=-1.77D-04 R= 5.64D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.8332D-01 4.3402D-01 Trust test= 5.64D-01 RLast= 1.45D-01 DXMaxT set to 1.83D-01 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00273 0.00895 0.01165 0.01202 0.01212 Eigenvalues --- 0.01382 0.01482 0.01601 0.01633 0.01715 Eigenvalues --- 0.01756 0.01841 0.01872 0.01968 0.02090 Eigenvalues --- 0.02111 0.02122 0.02125 0.02184 0.02192 Eigenvalues --- 0.02217 0.02225 0.02225 0.02240 0.02255 Eigenvalues --- 0.02256 0.02259 0.02266 0.02285 0.02336 Eigenvalues --- 0.02357 0.02435 0.02498 0.02541 0.02563 Eigenvalues --- 0.02895 0.03766 0.04753 0.05517 0.06853 Eigenvalues --- 0.06895 0.08027 0.09220 0.11395 0.12665 Eigenvalues --- 0.15945 0.15987 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16012 0.16045 Eigenvalues --- 0.16173 0.17176 0.19176 0.22001 0.22050 Eigenvalues --- 0.22847 0.22977 0.23466 0.23536 0.23731 Eigenvalues --- 0.23779 0.23935 0.24526 0.24876 0.24946 Eigenvalues --- 0.24960 0.24992 0.24999 0.24999 0.26048 Eigenvalues --- 0.27289 0.27649 0.28120 0.28565 0.34142 Eigenvalues --- 0.34776 0.34915 0.35441 0.35497 0.35775 Eigenvalues --- 0.35866 0.35884 0.35941 0.35950 0.35982 Eigenvalues --- 0.36032 0.36294 0.36310 0.36388 0.37873 Eigenvalues --- 0.40105 0.41264 0.42146 0.42911 0.42966 Eigenvalues --- 0.43912 0.44361 0.44974 0.46075 0.46266 Eigenvalues --- 0.46578 0.47015 0.47280 0.47317 0.48709 Eigenvalues --- 0.48983 0.49358 0.52032 0.52218 0.52805 Eigenvalues --- 0.53806 0.54242 0.54610 0.56343 0.57289 Eigenvalues --- 0.59994 0.63599 1.28744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.12142012D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.88648 0.11352 Iteration 1 RMS(Cart)= 0.01040004 RMS(Int)= 0.00026369 Iteration 2 RMS(Cart)= 0.00026415 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33539 0.00043 0.00001 0.00165 0.00166 3.33704 R2 3.16932 0.00021 0.00036 -0.00068 -0.00031 3.16900 R3 2.55053 -0.00072 -0.00021 -0.00018 -0.00039 2.55015 R4 2.60008 0.00039 -0.00086 0.00397 0.00311 2.60319 R5 1.82310 0.00014 -0.00015 0.00107 0.00092 1.82401 R6 2.65616 0.00091 0.00026 0.00076 0.00102 2.65718 R7 2.56473 -0.00003 0.00011 -0.00058 -0.00047 2.56426 R8 2.49075 0.00023 0.00001 0.00047 0.00048 2.49123 R9 2.55278 0.00080 0.00009 0.00098 0.00107 2.55384 R10 2.48925 -0.00014 -0.00007 0.00022 0.00015 2.48940 R11 2.53904 0.00016 -0.00001 0.00004 0.00003 2.53907 R12 2.72026 -0.00008 0.00006 -0.00049 -0.00044 2.71982 R13 2.53291 -0.00035 -0.00041 0.00122 0.00081 2.53373 R14 2.52099 -0.00068 0.00042 -0.00257 -0.00216 2.51884 R15 2.19021 -0.00009 0.00004 -0.00027 -0.00022 2.18999 R16 2.03572 0.00010 -0.00004 0.00050 0.00046 2.03618 R17 2.03325 -0.00005 -0.00008 0.00044 0.00036 2.03361 R18 2.92139 -0.00005 -0.00008 -0.00022 -0.00030 2.92109 R19 2.04674 -0.00009 -0.00009 0.00062 0.00053 2.04727 R20 2.05598 0.00003 -0.00010 0.00047 0.00037 2.05635 R21 2.94501 -0.00058 0.00114 -0.00654 -0.00540 2.93961 R22 2.77977 -0.00009 -0.00056 0.00306 0.00250 2.78227 R23 2.63504 -0.00002 -0.00019 0.00080 0.00061 2.63565 R24 2.62703 0.00025 0.00034 -0.00105 -0.00071 2.62632 R25 2.61238 0.00015 -0.00001 0.00040 0.00039 2.61277 R26 2.03913 0.00005 -0.00003 0.00037 0.00033 2.03946 R27 2.62963 0.00045 0.00049 -0.00130 -0.00082 2.62882 R28 2.61709 -0.00048 -0.00064 0.00181 0.00117 2.61826 R29 2.05240 -0.00001 -0.00009 0.00039 0.00030 2.05270 R30 2.58280 -0.00057 -0.00042 0.00093 0.00051 2.58331 R31 2.60439 -0.00100 0.00013 -0.00160 -0.00146 2.60292 R32 2.04235 0.00017 -0.00003 0.00018 0.00015 2.04250 R33 2.65126 0.00010 -0.00049 0.00199 0.00150 2.65276 R34 2.03619 -0.00005 -0.00007 0.00024 0.00017 2.03636 R35 2.77305 0.00000 0.00008 -0.00038 -0.00030 2.77275 R36 2.64026 -0.00009 0.00008 -0.00051 -0.00043 2.63984 R37 2.64105 0.00040 0.00011 0.00013 0.00024 2.64130 R38 2.61292 -0.00032 -0.00010 -0.00007 -0.00017 2.61274 R39 2.04111 0.00006 -0.00008 0.00052 0.00045 2.04156 R40 2.64016 0.00029 0.00013 -0.00012 0.00001 2.64017 R41 2.04043 0.00003 -0.00005 0.00033 0.00028 2.04071 R42 2.64209 -0.00002 0.00004 -0.00019 -0.00015 2.64194 R43 2.69897 -0.00010 -0.00013 0.00039 0.00027 2.69924 R44 2.61092 -0.00035 -0.00010 -0.00004 -0.00014 2.61078 R45 2.04066 0.00008 -0.00004 0.00034 0.00031 2.04097 R46 2.04041 -0.00004 -0.00007 0.00023 0.00016 2.04057 A1 1.55483 -0.00073 -0.00032 -0.00029 -0.00061 1.55422 A2 1.90911 -0.00006 0.00038 -0.00219 -0.00181 1.90730 A3 1.78654 0.00087 0.00003 0.00320 0.00324 1.78978 A4 1.78267 0.00091 0.00003 0.00374 0.00377 1.78644 A5 1.91736 -0.00062 0.00001 -0.00213 -0.00212 1.91523 A6 2.10784 -0.00014 -0.00010 0.00098 0.00088 2.10872 A7 2.25092 0.00078 0.00004 0.00164 0.00169 2.25260 A8 1.95825 -0.00055 -0.00040 0.00020 -0.00020 1.95805 A9 2.01305 -0.00095 -0.00004 -0.00419 -0.00423 2.00882 A10 2.14949 0.00048 0.00002 0.00205 0.00206 2.15156 A11 2.12064 0.00047 0.00002 0.00214 0.00215 2.12279 A12 1.92500 -0.00020 -0.00003 -0.00061 -0.00063 1.92437 A13 2.21912 0.00016 0.00012 0.00032 0.00044 2.21956 A14 2.13907 0.00004 -0.00010 0.00029 0.00019 2.13926 A15 1.93123 -0.00008 0.00003 -0.00068 -0.00065 1.93058 A16 1.87821 0.00002 -0.00001 0.00021 0.00020 1.87841 A17 1.91596 0.00012 0.00013 0.00084 0.00096 1.91693 A18 1.93091 -0.00023 -0.00001 -0.00202 -0.00203 1.92888 A19 1.88657 0.00016 0.00013 0.00026 0.00039 1.88696 A20 1.92123 -0.00000 -0.00027 0.00142 0.00115 1.92238 A21 1.83093 0.00015 -0.00008 0.00149 0.00142 1.83235 A22 1.95138 0.00036 0.00005 0.00023 0.00027 1.95166 A23 1.96317 -0.00043 -0.00046 -0.00007 -0.00053 1.96264 A24 1.91963 -0.00001 -0.00005 -0.00015 -0.00020 1.91943 A25 1.95129 0.00011 0.00046 -0.00199 -0.00153 1.94976 A26 1.84940 -0.00016 0.00009 0.00042 0.00051 1.84991 A27 2.08998 0.00093 -0.00051 0.00326 0.00275 2.09274 A28 2.12739 -0.00096 0.00020 -0.00237 -0.00218 2.12521 A29 2.06303 0.00003 0.00027 -0.00091 -0.00064 2.06239 A30 2.06539 -0.00017 0.00038 -0.00182 -0.00144 2.06395 A31 2.13943 0.00025 -0.00044 0.00217 0.00173 2.14115 A32 2.07703 -0.00009 0.00006 -0.00050 -0.00044 2.07659 A33 2.06187 0.00004 -0.00001 0.00029 0.00027 2.06215 A34 2.08905 -0.00012 0.00030 -0.00161 -0.00132 2.08773 A35 2.13104 0.00009 -0.00027 0.00153 0.00126 2.13230 A36 2.08755 -0.00030 -0.00087 0.00234 0.00147 2.08902 A37 2.05443 0.00021 0.00051 -0.00111 -0.00061 2.05382 A38 2.14016 0.00010 0.00036 -0.00106 -0.00070 2.13946 A39 2.05394 0.00046 0.00178 -0.00554 -0.00376 2.05018 A40 2.03583 -0.00029 0.00103 -0.00437 -0.00335 2.03248 A41 2.08544 0.00040 0.00034 -0.00018 0.00016 2.08560 A42 2.16081 -0.00009 -0.00138 0.00480 0.00341 2.16422 A43 2.22999 -0.00113 -0.00035 -0.00084 -0.00120 2.22879 A44 2.04053 0.00050 0.00042 -0.00030 0.00012 2.04065 A45 2.01259 0.00062 -0.00006 0.00114 0.00108 2.01368 A46 1.96690 0.00076 0.00047 -0.00033 0.00015 1.96705 A47 2.19444 -0.00093 -0.00046 0.00047 0.00001 2.19445 A48 2.12051 0.00016 -0.00004 -0.00008 -0.00012 2.12039 A49 1.95211 0.00017 0.00009 0.00003 0.00012 1.95223 A50 2.10022 -0.00004 -0.00028 0.00127 0.00100 2.10122 A51 2.23082 -0.00013 0.00019 -0.00132 -0.00113 2.22969 A52 1.99265 0.00035 0.00015 0.00037 0.00052 1.99317 A53 2.10167 -0.00020 -0.00021 0.00028 0.00008 2.10175 A54 2.18882 -0.00015 0.00005 -0.00063 -0.00059 2.18823 A55 2.12053 -0.00006 -0.00019 0.00059 0.00039 2.12092 A56 2.07893 0.00005 0.00016 -0.00044 -0.00028 2.07865 A57 2.08373 0.00001 0.00004 -0.00015 -0.00011 2.08362 A58 2.10333 -0.00009 -0.00003 -0.00008 -0.00010 2.10323 A59 2.10774 0.00003 0.00004 -0.00018 -0.00014 2.10760 A60 2.07210 0.00006 -0.00001 0.00026 0.00025 2.07234 A61 2.08827 0.00010 -0.00007 0.00059 0.00052 2.08879 A62 2.10011 -0.00009 -0.00009 0.00013 0.00004 2.10015 A63 2.09481 -0.00002 0.00015 -0.00072 -0.00056 2.09425 A64 2.09916 -0.00001 0.00014 -0.00074 -0.00060 2.09856 A65 2.09117 0.00050 -0.00001 0.00112 0.00111 2.09229 A66 2.09285 -0.00048 -0.00013 -0.00038 -0.00051 2.09234 A67 2.08763 -0.00006 -0.00012 0.00043 0.00031 2.08794 A68 2.09425 0.00001 0.00016 -0.00077 -0.00061 2.09365 A69 2.10130 0.00005 -0.00004 0.00034 0.00030 2.10160 A70 2.10425 0.00005 0.00004 -0.00005 -0.00002 2.10423 A71 2.07988 -0.00004 0.00008 -0.00060 -0.00052 2.07937 A72 2.09905 -0.00001 -0.00012 0.00065 0.00053 2.09958 A73 3.17004 -0.00244 -0.00396 -0.05789 -0.06185 3.10819 A74 3.14206 -0.00005 -0.00012 -0.00076 -0.00088 3.14117 D1 -0.00829 0.00015 0.00099 -0.00282 -0.00183 -0.01012 D2 3.07808 0.00010 0.00041 -0.00147 -0.00106 3.07702 D3 0.00467 -0.00015 -0.00106 0.00347 0.00241 0.00708 D4 3.13766 -0.00005 -0.00051 0.00173 0.00122 3.13888 D5 -2.86323 -0.00010 -0.00168 0.01060 0.00892 -2.85431 D6 -0.78327 0.00017 -0.00176 0.01145 0.00969 -0.77358 D7 1.29519 -0.00008 -0.00193 0.01210 0.01017 1.30536 D8 -0.00130 0.00034 0.00085 0.00189 0.00275 0.00145 D9 3.13823 -0.00006 -0.00018 -0.00110 -0.00128 3.13695 D10 -0.00932 -0.00019 -0.00049 -0.00070 -0.00119 -0.01051 D11 3.13510 -0.00010 0.00010 -0.00241 -0.00231 3.13280 D12 -0.01616 0.00019 0.00047 0.00163 0.00210 -0.01406 D13 -3.04124 0.00001 0.00086 -0.00256 -0.00169 -3.04293 D14 0.01087 -0.00034 -0.00083 -0.00221 -0.00304 0.00783 D15 -3.12870 0.00006 0.00018 0.00073 0.00091 -3.12779 D16 0.01685 -0.00001 0.00002 -0.00064 -0.00061 0.01624 D17 -3.12742 -0.00009 -0.00053 0.00098 0.00044 -3.12697 D18 3.02961 0.00010 -0.00043 0.00390 0.00348 3.03309 D19 -0.11466 0.00002 -0.00098 0.00552 0.00453 -0.11013 D20 1.76031 -0.00017 -0.00071 0.00174 0.00104 1.76135 D21 -0.35122 0.00014 -0.00070 0.00449 0.00379 -0.34743 D22 -2.44206 0.00006 -0.00045 0.00217 0.00173 -2.44033 D23 -1.24018 -0.00027 -0.00022 -0.00304 -0.00326 -1.24344 D24 2.93148 0.00004 -0.00022 -0.00029 -0.00051 2.93097 D25 0.84063 -0.00004 0.00004 -0.00261 -0.00257 0.83806 D26 0.00969 -0.00011 -0.00063 0.00132 0.00069 0.01039 D27 -3.07933 -0.00002 -0.00006 0.00002 -0.00005 -3.07937 D28 -0.00618 0.00000 -0.00019 0.00137 0.00118 -0.00500 D29 -3.13791 0.00002 0.00013 -0.00073 -0.00060 -3.13851 D30 1.19248 0.00055 0.00484 0.00078 0.00562 1.19810 D31 -0.90867 0.00005 0.00485 -0.00027 0.00458 -0.90409 D32 -2.95819 0.00019 0.00448 0.00054 0.00502 -2.95318 D33 -3.01073 0.00038 0.00484 -0.00069 0.00415 -3.00658 D34 1.17131 -0.00012 0.00485 -0.00174 0.00311 1.17442 D35 -0.87822 0.00002 0.00448 -0.00094 0.00355 -0.87468 D36 -0.90599 0.00035 0.00458 0.00000 0.00459 -0.90141 D37 -3.00714 -0.00016 0.00459 -0.00105 0.00355 -3.00360 D38 1.22651 -0.00002 0.00423 -0.00025 0.00398 1.23050 D39 -0.04673 -0.00053 0.00107 -0.00439 -0.00332 -0.05005 D40 -3.10684 -0.00057 0.00166 -0.00403 -0.00236 -3.10920 D41 1.98000 -0.00014 0.00098 -0.00251 -0.00153 1.97847 D42 -1.08011 -0.00018 0.00157 -0.00214 -0.00058 -1.08068 D43 -2.19131 -0.00011 0.00156 -0.00473 -0.00317 -2.19448 D44 1.03177 -0.00015 0.00215 -0.00436 -0.00221 1.02956 D45 0.09656 -0.00008 -0.00014 0.00117 0.00103 0.09759 D46 -3.03179 -0.00007 -0.00037 0.00129 0.00091 -3.03088 D47 -1.95825 -0.00005 -0.00004 0.00066 0.00062 -1.95763 D48 1.19659 -0.00004 -0.00028 0.00078 0.00050 1.19709 D49 2.23366 0.00000 -0.00030 0.00169 0.00139 2.23505 D50 -0.89469 0.00001 -0.00053 0.00181 0.00127 -0.89342 D51 -3.08881 0.00003 0.00007 0.00022 0.00029 -3.08852 D52 -0.00344 -0.00012 0.00009 -0.00291 -0.00281 -0.00626 D53 -0.02572 0.00002 -0.00050 -0.00022 -0.00071 -0.02643 D54 3.05965 -0.00013 -0.00047 -0.00334 -0.00382 3.05583 D55 0.04902 -0.00041 0.00038 -0.00790 -0.00752 0.04150 D56 3.13977 0.00004 0.00015 -0.00229 -0.00214 3.13763 D57 -3.01230 -0.00050 0.00099 -0.00772 -0.00673 -3.01903 D58 0.07845 -0.00004 0.00077 -0.00212 -0.00135 0.07710 D59 3.13817 -0.00014 -0.00074 -0.00079 -0.00153 3.13664 D60 -0.05681 0.00003 -0.00037 0.00370 0.00334 -0.05348 D61 0.05075 -0.00002 -0.00074 0.00213 0.00139 0.05213 D62 3.13895 0.00016 -0.00037 0.00662 0.00625 -3.13799 D63 -3.10453 0.00012 0.00124 0.00008 0.00131 -3.10321 D64 0.08507 0.00006 0.00126 -0.00374 -0.00248 0.08259 D65 0.09126 -0.00007 0.00087 -0.00454 -0.00367 0.08759 D66 -3.00232 -0.00013 0.00090 -0.00836 -0.00746 -3.00979 D67 -0.03943 0.00005 -0.00057 0.00204 0.00147 -0.03795 D68 3.05170 0.00011 -0.00059 0.00606 0.00547 3.05717 D69 3.04437 0.00046 -0.00044 0.00687 0.00643 3.05080 D70 -0.04501 0.00001 -0.00023 0.00122 0.00099 -0.04402 D71 0.09638 -0.00007 0.00021 -0.00340 -0.00319 0.09319 D72 -3.10497 -0.00011 -0.00040 -0.00194 -0.00234 -3.10732 D73 -3.05828 -0.00008 0.00044 -0.00352 -0.00308 -3.06136 D74 0.02356 -0.00012 -0.00017 -0.00207 -0.00223 0.02132 D75 -0.00026 0.00012 0.00096 -0.00358 -0.00262 -0.00288 D76 3.13089 0.00009 0.00061 -0.00135 -0.00073 3.13016 D77 -3.13246 0.00001 0.00037 -0.00170 -0.00133 -3.13379 D78 -0.00130 -0.00001 0.00002 0.00053 0.00055 -0.00075 D79 -3.06437 -0.00004 0.00032 -0.00255 -0.00223 -3.06660 D80 0.07770 -0.00004 0.00034 -0.00272 -0.00238 0.07532 D81 0.08826 -0.00002 0.00069 -0.00491 -0.00422 0.08404 D82 -3.05285 -0.00001 0.00070 -0.00508 -0.00437 -3.05722 D83 -3.13848 -0.00000 -0.00002 -0.00008 -0.00010 -3.13858 D84 0.00917 0.00000 -0.00001 0.00001 -0.00000 0.00916 D85 0.00263 -0.00001 -0.00004 0.00009 0.00005 0.00268 D86 -3.13291 -0.00000 -0.00003 0.00017 0.00015 -3.13276 D87 3.13872 -0.00000 0.00004 0.00002 0.00005 3.13877 D88 -0.00102 -0.00001 0.00001 -0.00017 -0.00016 -0.00118 D89 -0.00241 0.00000 0.00005 -0.00015 -0.00009 -0.00250 D90 3.14104 -0.00000 0.00003 -0.00034 -0.00031 3.14073 D91 -0.00096 0.00000 -0.00001 0.00004 0.00003 -0.00093 D92 -3.14074 0.00000 0.00000 0.00009 0.00010 -3.14064 D93 3.13470 0.00000 -0.00002 -0.00005 -0.00007 3.13463 D94 -0.00508 0.00000 -0.00001 0.00001 0.00000 -0.00508 D95 -0.00097 0.00000 0.00004 -0.00010 -0.00007 -0.00103 D96 3.14130 0.00000 0.00002 -0.00002 -0.00001 3.14129 D97 3.13882 0.00000 0.00003 -0.00016 -0.00013 3.13868 D98 -0.00210 -0.00000 0.00001 -0.00008 -0.00007 -0.00218 D99 0.00119 -0.00000 -0.00002 0.00005 0.00002 0.00121 D100 -3.14140 -0.00000 -0.00003 0.00016 0.00014 -3.14127 D101 -3.14107 -0.00000 -0.00000 -0.00003 -0.00004 -3.14111 D102 -0.00048 0.00000 -0.00001 0.00008 0.00008 -0.00040 D103 0.00051 0.00000 -0.00002 0.00008 0.00006 0.00057 D104 3.14023 0.00001 0.00000 0.00027 0.00027 3.14050 D105 -3.14008 -0.00000 -0.00002 -0.00004 -0.00006 -3.14014 D106 -0.00036 0.00000 0.00001 0.00015 0.00016 -0.00020 Item Value Threshold Converged? Maximum Force 0.002436 0.000002 NO RMS Force 0.000343 0.000001 NO Maximum Displacement 0.102440 0.000006 NO RMS Displacement 0.010409 0.000004 NO Predicted change in Energy=-1.066071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.235115 5.340081 7.762183 2 9 0 -0.239249 7.388589 1.456022 3 9 0 3.026238 10.092363 4.843199 4 8 0 2.768009 5.897210 5.075930 5 1 0 1.824135 5.705550 5.012430 6 7 0 4.885888 6.208388 1.529948 7 7 0 4.826270 8.220917 2.549376 8 7 0 4.711178 7.224618 3.455201 9 7 0 1.906052 7.713799 8.762649 10 7 0 -0.150408 9.143727 15.925847 11 6 0 4.933698 7.559623 1.415129 12 6 0 4.736835 6.036408 2.828456 13 6 0 4.447586 7.514029 4.840212 14 6 0 2.954168 7.287853 5.168801 15 6 0 2.063793 8.059544 4.153154 16 6 0 1.261043 7.354786 3.256396 17 6 0 0.532240 8.072885 2.326445 18 6 0 0.528852 9.463774 2.301876 19 6 0 1.354512 10.167415 3.163760 20 6 0 2.112070 9.444053 4.042179 21 6 0 2.603073 7.814603 6.498075 22 6 0 2.239829 7.100086 7.618241 23 6 0 1.797214 5.500888 9.372957 24 6 0 1.660973 6.847452 9.745519 25 6 0 1.275321 7.325301 11.078121 26 6 0 1.099367 6.443774 12.147418 27 6 0 0.732237 6.916600 13.393712 28 6 0 0.537189 8.286913 13.583802 29 6 0 0.713147 9.177305 12.520416 30 6 0 1.079875 8.694636 11.278941 31 6 0 0.157502 8.780016 14.869469 32 1 0 5.055960 8.068966 0.473519 33 1 0 4.646451 5.101926 3.354426 34 1 0 1.229010 6.276445 3.226235 35 1 0 -0.163845 9.954711 1.624331 36 1 0 2.617812 8.888630 6.618382 37 1 0 1.645922 4.628043 9.986521 38 1 0 1.252510 5.382064 12.019106 39 1 0 0.597852 6.232678 14.218558 40 1 0 0.561458 10.235761 12.672530 41 1 0 1.217730 9.372595 10.449853 42 1 0 4.723291 8.546570 5.017806 43 1 0 5.037098 6.854429 5.473873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.077184 0.000000 3 F 5.632985 5.426488 0.000000 4 O 2.794696 4.936754 4.209531 0.000000 5 H 2.804213 4.442771 4.551683 0.965227 0.000000 6 N 6.827979 5.259788 5.433341 4.142008 4.664210 7 N 6.495126 5.248589 3.464686 4.002440 4.626719 8 N 5.313422 5.341379 3.604098 2.857390 3.614906 9 N 2.596874 7.621999 4.719583 4.199389 4.254870 10 N 9.316858 14.576153 11.567889 11.695201 11.611311 11 C 7.245261 5.175936 4.669565 4.566759 5.103679 12 C 5.575405 5.336045 4.841085 2.991119 3.655548 13 C 4.261337 5.782292 2.944154 2.343213 3.191042 14 C 3.322120 4.898243 2.824267 1.406118 1.950669 15 C 4.522159 3.609529 2.352619 2.454205 2.517356 16 C 5.030902 2.343793 3.623283 2.776000 2.474007 17 C 6.317851 1.349479 4.078280 4.158351 3.806282 18 C 7.052030 2.368933 3.618064 5.042774 4.811352 19 C 6.724887 3.630196 2.370825 4.887639 4.852460 20 C 5.540411 4.054854 1.377549 3.752197 3.873073 21 C 2.802966 5.803669 2.847081 2.392926 2.694808 22 C 1.765888 6.648458 4.156081 2.861683 2.984591 23 C 1.676964 8.389783 6.565885 4.423116 4.365410 24 C 2.556448 8.521704 6.035406 4.892193 4.871621 25 C 3.982179 9.740776 7.042485 6.347745 6.302174 26 C 4.662441 10.816216 8.389079 7.286223 7.209599 27 C 6.038060 11.986450 9.405273 8.623747 8.538429 28 C 6.742256 12.185766 9.265698 9.114336 9.043676 29 C 6.299322 11.248439 8.070153 8.390581 8.346091 30 C 4.995518 9.996778 6.867367 7.010901 6.982672 31 C 8.164750 13.491258 10.510851 10.537491 10.459026 32 H 8.278200 5.428395 5.225707 5.579734 6.052449 33 H 5.029869 5.718639 5.453989 2.669194 3.328484 34 H 4.739605 2.554662 4.517281 2.435921 1.967382 35 H 8.045064 2.572741 4.533949 6.080511 5.786766 36 H 3.747924 6.087930 2.183360 3.369022 3.652534 37 H 2.408698 9.162090 7.630060 5.194591 5.092579 38 H 4.369058 10.854963 8.765082 7.125293 7.037393 39 H 6.720278 12.842086 10.425525 9.402647 9.302388 40 H 7.133044 11.599895 8.209392 9.022207 8.988564 41 H 4.951748 9.324595 5.934925 6.584885 6.586389 42 H 4.899408 6.217237 2.302163 3.293268 4.059129 43 H 3.921827 6.653442 3.863356 2.494673 3.443252 6 7 8 9 10 6 N 0.000000 7 N 2.256781 0.000000 8 N 2.183997 1.351436 0.000000 9 N 7.966031 6.884011 6.023042 0.000000 10 N 15.531336 14.302059 13.521650 7.588486 0.000000 11 C 1.356947 1.317333 2.079336 7.948362 15.456987 12 C 1.318300 2.204079 1.343618 6.785398 14.320692 13 C 3.585339 2.427143 1.439269 4.678121 12.111513 14 C 4.258877 3.352128 2.455098 3.767721 11.348863 15 C 4.274600 3.198347 2.862322 4.625134 12.028069 16 C 4.175446 3.736429 3.458308 5.555515 12.872742 17 C 4.802605 4.302361 4.411028 6.590980 13.658566 18 C 5.493376 4.480374 4.882195 6.833789 13.644648 19 C 5.551023 4.027335 4.473500 6.137750 12.891221 20 C 4.947211 3.330376 3.467823 5.031804 12.100849 21 C 5.698548 4.549717 3.748502 2.371560 9.911161 22 C 6.698064 5.799943 4.842930 1.340791 8.882906 23 C 8.458915 7.945753 6.817790 2.298108 7.746217 24 C 8.848959 7.980601 7.001007 1.332912 6.837429 25 C 10.268948 9.281749 8.362067 2.431083 5.370272 26 C 11.274920 10.448467 9.445080 3.704102 4.809179 27 C 12.589808 11.664560 10.709848 4.843564 3.485809 28 C 12.981789 11.838882 11.006326 5.044379 2.586908 29 C 12.125041 10.828393 10.098285 4.205435 3.513376 30 C 10.756859 9.511319 8.749755 2.824240 4.827941 31 C 14.384496 13.186913 12.387120 6.441079 1.158891 32 H 2.146327 2.094046 3.118049 8.874556 16.341231 33 H 2.147163 3.226229 2.126068 6.601556 14.049435 34 H 4.031722 4.144803 3.616207 5.759883 13.092144 35 H 6.288374 5.363115 5.879740 7.762844 14.324498 36 H 6.182235 4.677600 4.142081 2.546509 9.713754 37 H 9.192850 8.850677 7.667864 3.329778 7.674229 38 H 11.131337 10.512214 9.417954 4.058154 5.601867 39 H 13.393605 12.569901 11.565174 5.802762 3.456723 40 H 12.612595 11.168100 10.547337 4.843076 3.504763 41 H 10.150482 8.761590 8.108215 2.464152 5.648955 42 H 4.202224 2.491947 2.046812 4.759642 11.962228 43 H 3.999346 3.234875 2.078052 4.621474 11.890957 11 12 13 14 15 11 C 0.000000 12 C 2.087206 0.000000 13 C 3.459708 2.512806 0.000000 14 C 4.252346 3.197066 1.545776 0.000000 15 C 3.997881 3.604588 2.540099 1.555575 0.000000 16 C 4.113467 3.741976 3.562006 2.555082 1.394728 17 C 4.524022 4.698710 4.686286 3.815887 2.383840 18 C 4.880039 5.452636 5.059756 4.340052 2.784804 19 C 4.761183 5.349556 4.406592 3.856289 2.434153 20 C 4.291160 4.469290 3.133126 2.574413 1.389788 21 C 5.597603 4.602284 2.498216 1.472312 2.418569 22 C 6.778399 5.505315 3.572532 2.558377 3.599774 23 C 8.797894 7.194348 5.623431 4.712400 5.819289 24 C 8.978491 7.613441 5.680807 4.776260 5.736373 25 C 10.334991 9.038822 7.000742 6.143289 7.008279 26 C 11.451168 10.012002 8.108716 7.270066 8.212740 27 C 12.710318 11.332968 9.344682 8.527835 9.405704 28 C 12.958968 11.763472 9.609314 8.812046 9.556116 29 C 11.989885 10.953967 8.700463 7.914446 8.548960 30 C 10.650586 9.583852 7.361558 6.544144 7.221377 31 C 14.329015 13.171320 10.981509 10.205433 10.908366 32 H 1.077501 3.127117 4.443657 5.203205 4.742664 33 H 3.143829 1.076138 2.839956 3.306668 4.006943 34 H 4.318723 3.538458 3.807331 2.787953 2.176116 35 H 5.636059 6.389028 6.128957 5.421938 3.866391 36 H 5.848370 5.195091 2.898187 2.185614 2.659262 37 H 9.637032 7.923076 6.531672 5.656547 6.780707 38 H 11.434038 9.850722 8.141885 7.311248 8.348669 39 H 13.582641 12.120401 10.218399 9.410830 10.334349 40 H 12.369611 11.487999 9.157238 8.409588 8.920353 41 H 9.935871 9.033268 6.734561 5.937245 6.487554 42 H 3.741339 3.330818 1.083371 2.176457 2.838618 43 H 4.120848 2.785237 1.088174 2.149307 3.469459 16 17 18 19 20 16 C 0.000000 17 C 1.382616 0.000000 18 C 2.427971 1.391110 0.000000 19 C 2.815706 2.400893 1.385522 0.000000 20 C 2.388878 2.705496 2.352791 1.367028 0.000000 21 C 3.538497 4.664499 4.962886 4.267585 2.987911 22 C 4.477565 5.644935 6.064503 5.480391 4.277700 23 C 6.413793 7.607145 8.204474 7.779883 6.638138 24 C 6.521200 7.603839 7.970863 7.378049 6.282826 25 C 7.821794 8.814924 9.063816 8.409577 7.395521 26 C 8.939036 9.971316 10.314097 9.728140 8.701847 27 C 10.160552 11.129302 11.382367 10.752066 9.784841 28 C 10.394621 11.259392 11.343145 10.619867 9.739702 29 C 9.457475 10.255219 10.224216 9.430730 8.597013 30 C 8.135678 8.990754 9.026788 8.252312 7.348317 31 C 11.752130 12.568528 12.591657 11.848262 11.022317 32 H 4.759816 4.888497 5.077705 5.034045 4.826250 33 H 4.067674 5.177844 6.090008 6.044203 5.074461 34 H 1.079238 2.126571 3.391714 3.893494 3.388111 35 H 3.384310 2.125740 1.086239 2.172670 3.359546 36 H 3.936554 4.841051 4.829780 3.894308 2.683485 37 H 7.271715 8.472542 9.148000 8.793157 7.664623 38 H 8.982026 10.084987 10.564497 10.066138 8.992772 39 H 11.039382 12.033827 12.347147 11.758538 10.777962 40 H 9.871830 10.569785 10.399399 9.542028 8.804212 41 H 7.471229 8.255235 8.177555 7.330593 6.470181 42 H 4.063259 5.003270 5.080439 4.172924 2.928447 43 H 4.407511 5.628915 6.098731 5.465705 4.160731 21 22 23 24 25 21 C 0.000000 22 C 1.377408 0.000000 23 C 3.777252 2.415030 0.000000 24 C 3.516934 2.219056 1.403781 0.000000 25 C 4.793659 3.598857 2.551165 1.467275 0.000000 26 C 6.004614 4.716445 3.012252 2.499496 1.396942 27 C 7.201128 5.971814 4.393733 3.765188 2.413283 28 C 7.395842 6.316285 5.203923 4.250571 2.783518 29 C 6.457350 5.538675 4.959612 3.745216 2.413747 30 C 5.094239 4.157981 3.787793 2.470049 1.397714 31 C 8.774570 7.729072 6.607041 5.678917 4.211892 32 H 6.509734 7.740567 9.819086 9.949272 11.282901 33 H 4.627801 5.288156 6.670834 7.266774 8.715697 34 H 3.867676 4.581469 6.221458 6.558484 7.921765 35 H 5.999107 7.060700 9.150055 8.884746 9.917618 36 H 1.080845 2.083621 4.442731 3.854988 4.912794 37 H 4.820742 3.474546 1.077594 2.232507 2.933281 38 H 6.182479 4.826387 2.704242 2.735581 2.159200 39 H 8.131989 6.856578 5.045180 4.638561 3.393395 40 H 6.939315 6.180228 5.901974 4.610527 3.394483 41 H 4.468005 3.771871 4.060249 2.658739 2.142300 42 H 2.687433 3.875844 6.066749 5.883542 7.078659 43 H 2.809876 3.533182 5.247073 5.444743 6.766113 26 27 28 29 30 26 C 0.000000 27 C 1.382604 0.000000 28 C 2.403414 1.397117 0.000000 29 C 2.785764 2.423592 1.398052 0.000000 30 C 2.412677 2.784694 2.402734 1.381564 0.000000 31 C 3.708732 2.445506 1.428374 2.446350 3.708093 32 H 12.432852 13.673109 13.868898 12.853644 11.530735 33 H 9.575963 10.927093 11.474768 10.774737 9.403508 34 H 8.923695 10.199714 10.573542 9.750021 8.409278 35 H 11.165024 12.188167 12.095535 10.958930 9.815606 36 H 6.233236 7.304066 7.294390 6.208469 4.911587 37 H 2.874905 4.204909 5.249481 5.290225 4.304409 38 H 1.080345 2.124859 3.376108 3.866016 3.398643 39 H 2.141424 1.079898 2.150924 3.401148 3.864573 40 H 3.865779 3.400896 2.151515 1.080035 2.141474 41 H 3.387289 3.864443 3.385776 2.140087 1.079823 42 H 8.269580 9.420250 9.537671 8.530430 7.245565 43 H 7.759548 9.014407 9.384676 8.587554 7.262561 31 32 33 34 35 31 C 0.000000 32 H 15.223136 0.000000 33 H 12.894775 4.155797 0.000000 34 H 11.957462 5.043424 3.615914 0.000000 35 H 13.301010 5.668048 7.048525 4.246855 0.000000 36 H 8.610770 6.661513 5.395175 4.500994 5.815041 37 H 6.580080 10.675463 7.294684 6.970833 10.078436 38 H 4.568336 12.449347 9.309886 8.838272 11.444060 39 H 2.665806 14.566152 11.648996 11.010515 13.154781 40 H 2.666254 13.179963 11.396073 10.264224 11.075548 41 H 4.583474 10.768412 8.963249 7.859194 8.951953 42 H 10.860764 4.581410 3.826005 4.535769 6.114134 43 H 10.760835 5.145774 2.777756 4.459538 7.174993 36 37 38 39 40 36 H 0.000000 37 H 5.517384 0.000000 38 H 6.582391 2.203343 0.000000 39 H 8.300421 4.645798 2.447389 0.000000 40 H 6.534222 6.311672 4.945997 4.291409 0.000000 41 H 4.107873 4.786313 4.288134 4.944336 2.473063 42 H 2.666813 7.036561 8.430814 10.345394 8.875191 43 H 3.361669 6.068020 7.702665 9.826647 9.126085 41 42 43 41 H 0.000000 42 H 6.517546 0.000000 43 H 6.759372 1.780396 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3334292 0.0585382 0.0556756 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2821.5101837965 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.4750299358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.001370 0.000723 -0.002091 Rot= 1.000000 -0.000129 -0.000027 -0.000096 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2413 2020. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3263 3162. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80594789 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 0.000556769 -0.000424843 -0.000495899 2 9 0.000293486 0.000132721 0.000281277 3 9 -0.000330771 0.000209827 -0.000066725 4 8 -0.000519277 -0.000722457 0.000921531 5 1 0.000316281 -0.000006725 0.000062172 6 7 0.000157488 -0.000580575 0.000229969 7 7 0.000251842 0.000678696 0.000080334 8 7 -0.000292773 0.000067022 -0.000353711 9 7 0.000184339 0.000235392 -0.000345270 10 7 -0.000064267 0.001317407 -0.000270960 11 6 -0.000354130 -0.000114779 0.000855372 12 6 0.000044751 -0.000269989 -0.000764074 13 6 0.000413513 -0.000139416 0.000098807 14 6 0.000356694 0.001020424 -0.000449462 15 6 -0.000645311 -0.000881944 -0.000503075 16 6 0.000131352 0.000298992 0.000183928 17 6 -0.000256641 -0.000825933 -0.000182149 18 6 0.000058010 0.001300888 0.000006088 19 6 0.000146319 -0.001299898 0.000110738 20 6 0.000025359 0.001367959 -0.000074564 21 6 -0.000138997 -0.000294697 0.000220008 22 6 -0.000431175 0.000340682 0.000293972 23 6 -0.000452272 0.000307022 0.000065317 24 6 0.000416840 -0.000416210 -0.000212540 25 6 0.000040506 0.000006681 0.000017962 26 6 -0.000082107 -0.000057984 0.000254107 27 6 0.000001762 -0.000422595 0.000216818 28 6 -0.000040379 0.001704865 -0.000496133 29 6 0.000114671 -0.000121252 -0.000404621 30 6 -0.000099788 0.000491039 0.000166296 31 6 0.000133889 -0.002836512 0.000633624 32 1 -0.000017842 -0.000036012 0.000163445 33 1 0.000057442 0.000142928 -0.000117183 34 1 0.000043111 0.000034569 -0.000081536 35 1 0.000045873 -0.000011226 0.000091191 36 1 -0.000012897 -0.000045478 0.000021811 37 1 -0.000027743 0.000057842 -0.000115365 38 1 -0.000054835 0.000110390 0.000094513 39 1 0.000020713 -0.000005912 -0.000074083 40 1 0.000025803 -0.000021085 -0.000067949 41 1 -0.000012531 -0.000056402 0.000087728 42 1 -0.000047875 -0.000320017 0.000082894 43 1 0.000044797 0.000086594 -0.000164599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002836512 RMS 0.000487845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002924450 RMS 0.000324346 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 DE= -9.25D-06 DEPred=-1.07D-04 R= 8.67D-02 Trust test= 8.67D-02 RLast= 7.12D-02 DXMaxT set to 9.17D-02 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00305 0.00915 0.01106 0.01205 0.01218 Eigenvalues --- 0.01296 0.01471 0.01629 0.01666 0.01716 Eigenvalues --- 0.01785 0.01841 0.01872 0.02003 0.02074 Eigenvalues --- 0.02095 0.02122 0.02125 0.02184 0.02192 Eigenvalues --- 0.02194 0.02225 0.02225 0.02250 0.02255 Eigenvalues --- 0.02256 0.02259 0.02281 0.02298 0.02343 Eigenvalues --- 0.02359 0.02497 0.02516 0.02549 0.02628 Eigenvalues --- 0.03231 0.04558 0.05496 0.06228 0.06897 Eigenvalues --- 0.07388 0.08005 0.09202 0.11527 0.12684 Eigenvalues --- 0.15692 0.15986 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16016 0.16035 Eigenvalues --- 0.16184 0.17180 0.19033 0.21829 0.22060 Eigenvalues --- 0.22221 0.22987 0.23455 0.23492 0.23600 Eigenvalues --- 0.23779 0.23943 0.24362 0.24885 0.24927 Eigenvalues --- 0.24964 0.24995 0.24999 0.25621 0.25790 Eigenvalues --- 0.27361 0.27697 0.28145 0.29235 0.33871 Eigenvalues --- 0.34711 0.34878 0.35439 0.35531 0.35770 Eigenvalues --- 0.35832 0.35881 0.35912 0.35946 0.35980 Eigenvalues --- 0.36030 0.36301 0.36321 0.36423 0.37465 Eigenvalues --- 0.40098 0.41269 0.42149 0.42913 0.42999 Eigenvalues --- 0.43771 0.43959 0.44779 0.46090 0.46177 Eigenvalues --- 0.46593 0.47019 0.47289 0.47317 0.48709 Eigenvalues --- 0.49004 0.50346 0.51907 0.52212 0.53198 Eigenvalues --- 0.53756 0.54252 0.54857 0.56564 0.57143 Eigenvalues --- 0.60012 0.64040 1.28737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.62286994D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63513 0.24566 0.11921 Iteration 1 RMS(Cart)= 0.01301119 RMS(Int)= 0.00011335 Iteration 2 RMS(Cart)= 0.00013557 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33704 0.00013 -0.00059 0.00169 0.00110 3.33814 R2 3.16900 0.00009 0.00050 0.00021 0.00071 3.16971 R3 2.55015 -0.00042 -0.00008 -0.00074 -0.00081 2.54933 R4 2.60319 -0.00016 -0.00204 0.00204 0.00000 2.60319 R5 1.82401 -0.00031 -0.00049 0.00061 0.00012 1.82413 R6 2.65718 0.00068 -0.00010 0.00151 0.00141 2.65858 R7 2.56426 0.00026 0.00029 -0.00022 0.00007 2.56433 R8 2.49123 -0.00074 -0.00016 -0.00008 -0.00024 2.49099 R9 2.55384 -0.00025 -0.00029 0.00072 0.00043 2.55427 R10 2.48940 -0.00025 -0.00013 -0.00003 -0.00016 2.48924 R11 2.53907 0.00043 -0.00002 0.00034 0.00032 2.53939 R12 2.71982 -0.00010 0.00022 -0.00051 -0.00029 2.71954 R13 2.53373 -0.00045 -0.00072 0.00027 -0.00046 2.53327 R14 2.51884 0.00001 0.00123 -0.00152 -0.00029 2.51855 R15 2.18999 0.00018 0.00013 -0.00013 -0.00001 2.18998 R16 2.03618 -0.00016 -0.00021 0.00022 0.00001 2.03619 R17 2.03361 -0.00019 -0.00022 0.00015 -0.00007 2.03354 R18 2.92109 0.00017 0.00003 -0.00014 -0.00011 2.92098 R19 2.04727 -0.00030 -0.00029 0.00022 -0.00006 2.04721 R20 2.05635 -0.00012 -0.00024 0.00019 -0.00005 2.05630 R21 2.93961 0.00059 0.00317 -0.00335 -0.00018 2.93943 R22 2.78227 -0.00043 -0.00150 0.00167 0.00017 2.78244 R23 2.63565 -0.00026 -0.00042 0.00030 -0.00012 2.63554 R24 2.62632 0.00094 0.00062 0.00017 0.00079 2.62711 R25 2.61277 -0.00002 -0.00016 0.00033 0.00017 2.61294 R26 2.03946 -0.00003 -0.00016 0.00026 0.00011 2.03957 R27 2.62882 0.00061 0.00081 -0.00011 0.00070 2.62952 R28 2.61826 -0.00058 -0.00110 0.00022 -0.00088 2.61737 R29 2.05270 -0.00009 -0.00021 0.00012 -0.00008 2.05261 R30 2.58331 -0.00071 -0.00063 -0.00021 -0.00084 2.58247 R31 2.60292 -0.00070 0.00067 -0.00145 -0.00078 2.60215 R32 2.04250 -0.00004 -0.00009 0.00001 -0.00008 2.04242 R33 2.65276 -0.00012 -0.00106 0.00084 -0.00023 2.65253 R34 2.03636 -0.00011 -0.00014 0.00004 -0.00010 2.03626 R35 2.77275 0.00019 0.00019 -0.00004 0.00015 2.77289 R36 2.63984 0.00021 0.00024 -0.00018 0.00006 2.63990 R37 2.64130 0.00027 0.00003 0.00038 0.00041 2.64171 R38 2.61274 -0.00030 -0.00005 -0.00036 -0.00041 2.61234 R39 2.04156 -0.00013 -0.00024 0.00026 0.00002 2.04157 R40 2.64017 0.00015 0.00013 0.00010 0.00023 2.64040 R41 2.04071 -0.00006 -0.00016 0.00019 0.00003 2.04074 R42 2.64194 0.00019 0.00010 0.00003 0.00013 2.64206 R43 2.69924 -0.00022 -0.00023 0.00003 -0.00020 2.69904 R44 2.61078 -0.00030 -0.00006 -0.00031 -0.00036 2.61042 R45 2.04097 -0.00003 -0.00015 0.00023 0.00008 2.04105 R46 2.04057 -0.00010 -0.00013 0.00004 -0.00009 2.04048 A1 1.55422 -0.00046 -0.00012 -0.00105 -0.00117 1.55305 A2 1.90730 0.00013 0.00106 -0.00139 -0.00034 1.90696 A3 1.78978 -0.00037 -0.00115 0.00202 0.00088 1.79066 A4 1.78644 -0.00064 -0.00134 0.00213 0.00079 1.78723 A5 1.91523 0.00032 0.00078 -0.00125 -0.00046 1.91477 A6 2.10872 -0.00058 -0.00042 -0.00003 -0.00045 2.10827 A7 2.25260 0.00027 -0.00057 0.00168 0.00112 2.25372 A8 1.95805 -0.00041 -0.00034 -0.00065 -0.00099 1.95706 A9 2.00882 0.00067 0.00150 -0.00243 -0.00093 2.00789 A10 2.15156 -0.00029 -0.00073 0.00126 0.00052 2.15208 A11 2.12279 -0.00038 -0.00077 0.00115 0.00038 2.12317 A12 1.92437 0.00002 0.00020 -0.00046 -0.00026 1.92411 A13 2.21956 -0.00005 -0.00003 0.00027 0.00023 2.21979 A14 2.13926 0.00002 -0.00017 0.00020 0.00003 2.13929 A15 1.93058 -0.00004 0.00026 -0.00052 -0.00026 1.93033 A16 1.87841 0.00000 -0.00008 0.00015 0.00007 1.87849 A17 1.91693 -0.00000 -0.00022 0.00082 0.00060 1.91753 A18 1.92888 -0.00005 0.00073 -0.00184 -0.00111 1.92777 A19 1.88696 0.00015 -0.00000 0.00068 0.00068 1.88764 A20 1.92238 -0.00005 -0.00070 0.00071 0.00001 1.92239 A21 1.83235 -0.00001 -0.00060 0.00081 0.00021 1.83256 A22 1.95166 0.00028 -0.00005 0.00047 0.00042 1.95207 A23 1.96264 -0.00058 -0.00029 -0.00275 -0.00305 1.95959 A24 1.91943 0.00010 0.00002 0.00074 0.00076 1.92019 A25 1.94976 0.00020 0.00104 -0.00056 0.00048 1.95024 A26 1.84991 0.00003 -0.00009 0.00130 0.00120 1.85111 A27 2.09274 -0.00007 -0.00154 0.00170 0.00016 2.09289 A28 2.12521 0.00023 0.00100 -0.00123 -0.00023 2.12499 A29 2.06239 -0.00016 0.00052 -0.00056 -0.00004 2.06236 A30 2.06395 0.00017 0.00093 -0.00062 0.00031 2.06426 A31 2.14115 -0.00005 -0.00109 0.00106 -0.00003 2.14112 A32 2.07659 -0.00012 0.00022 -0.00061 -0.00039 2.07620 A33 2.06215 -0.00009 -0.00011 0.00017 0.00006 2.06221 A34 2.08773 0.00015 0.00079 -0.00082 -0.00003 2.08770 A35 2.13230 -0.00006 -0.00074 0.00083 0.00009 2.13238 A36 2.08902 -0.00034 -0.00145 0.00018 -0.00127 2.08775 A37 2.05382 0.00020 0.00075 0.00009 0.00085 2.05467 A38 2.13946 0.00014 0.00063 -0.00017 0.00047 2.13992 A39 2.05018 0.00069 0.00324 -0.00113 0.00210 2.05228 A40 2.03248 0.00055 0.00230 -0.00143 0.00088 2.03336 A41 2.08560 -0.00024 0.00030 0.00007 0.00037 2.08598 A42 2.16422 -0.00030 -0.00270 0.00152 -0.00118 2.16304 A43 2.22879 -0.00107 0.00006 -0.00236 -0.00229 2.22650 A44 2.04065 0.00056 0.00040 0.00103 0.00142 2.04207 A45 2.01368 0.00050 -0.00046 0.00133 0.00088 2.01455 A46 1.96705 0.00058 0.00045 0.00077 0.00121 1.96826 A47 2.19445 -0.00085 -0.00049 -0.00096 -0.00145 2.19300 A48 2.12039 0.00026 -0.00000 0.00018 0.00018 2.12056 A49 1.95223 0.00018 0.00005 0.00032 0.00037 1.95260 A50 2.10122 -0.00014 -0.00065 0.00061 -0.00005 2.10117 A51 2.22969 -0.00004 0.00061 -0.00091 -0.00030 2.22938 A52 1.99317 0.00011 -0.00003 0.00064 0.00061 1.99378 A53 2.10175 -0.00006 -0.00024 -0.00013 -0.00038 2.10138 A54 2.18823 -0.00005 0.00026 -0.00051 -0.00024 2.18799 A55 2.12092 -0.00009 -0.00035 0.00022 -0.00013 2.12079 A56 2.07865 0.00006 0.00027 -0.00011 0.00016 2.07881 A57 2.08362 0.00002 0.00008 -0.00010 -0.00003 2.08359 A58 2.10323 0.00006 0.00001 0.00009 0.00010 2.10333 A59 2.10760 0.00006 0.00009 -0.00004 0.00006 2.10765 A60 2.07234 -0.00012 -0.00010 -0.00005 -0.00016 2.07219 A61 2.08879 -0.00013 -0.00026 0.00022 -0.00004 2.08875 A62 2.10015 0.00001 -0.00011 0.00007 -0.00004 2.10011 A63 2.09425 0.00012 0.00037 -0.00028 0.00008 2.09433 A64 2.09856 0.00013 0.00037 -0.00038 -0.00001 2.09855 A65 2.09229 -0.00069 -0.00042 -0.00022 -0.00064 2.09165 A66 2.09234 0.00056 0.00005 0.00060 0.00065 2.09299 A67 2.08794 -0.00001 -0.00024 0.00032 0.00008 2.08802 A68 2.09365 0.00007 0.00039 -0.00040 -0.00001 2.09364 A69 2.10160 -0.00007 -0.00015 0.00008 -0.00008 2.10152 A70 2.10423 -0.00008 0.00004 -0.00014 -0.00010 2.10413 A71 2.07937 0.00005 0.00028 -0.00040 -0.00012 2.07924 A72 2.09958 0.00003 -0.00032 0.00054 0.00022 2.09981 A73 3.10819 0.00292 0.01841 0.02119 0.03960 3.14779 A74 3.14117 0.00001 0.00019 -0.00036 -0.00017 3.14101 D1 -0.01012 0.00023 0.00170 0.00233 0.00403 -0.00609 D2 3.07702 0.00016 0.00082 0.00198 0.00280 3.07982 D3 0.00708 -0.00025 -0.00199 -0.00220 -0.00419 0.00290 D4 3.13888 -0.00008 -0.00098 -0.00057 -0.00155 3.13734 D5 -2.85431 -0.00015 -0.00502 0.00646 0.00144 -2.85288 D6 -0.77358 0.00012 -0.00538 0.00809 0.00271 -0.77088 D7 1.30536 -0.00005 -0.00574 0.00818 0.00244 1.30780 D8 0.00145 0.00013 -0.00010 0.00299 0.00288 0.00433 D9 3.13695 -0.00000 0.00028 -0.00111 -0.00082 3.13613 D10 -0.01051 -0.00007 -0.00008 -0.00123 -0.00132 -0.01183 D11 3.13280 -0.00001 0.00095 -0.00170 -0.00076 3.13204 D12 -0.01406 0.00008 -0.00027 0.00240 0.00213 -0.01194 D13 -3.04293 -0.00001 0.00152 -0.00117 0.00035 -3.04257 D14 0.00783 -0.00013 0.00024 -0.00338 -0.00314 0.00469 D15 -3.12779 0.00000 -0.00014 0.00064 0.00050 -3.12729 D16 0.01624 -0.00000 0.00025 -0.00076 -0.00051 0.01573 D17 -3.12697 -0.00006 -0.00072 -0.00032 -0.00104 -3.12802 D18 3.03309 0.00003 -0.00171 0.00302 0.00130 3.03439 D19 -0.11013 -0.00003 -0.00269 0.00346 0.00078 -0.10935 D20 1.76135 -0.00005 -0.00112 0.00066 -0.00047 1.76088 D21 -0.34743 0.00004 -0.00212 0.00312 0.00099 -0.34643 D22 -2.44033 0.00010 -0.00110 0.00170 0.00060 -2.43974 D23 -1.24344 -0.00014 0.00096 -0.00343 -0.00247 -1.24592 D24 2.93097 -0.00005 -0.00004 -0.00097 -0.00101 2.92995 D25 0.83806 0.00001 0.00098 -0.00239 -0.00141 0.83665 D26 0.01039 -0.00014 -0.00091 -0.00179 -0.00270 0.00769 D27 -3.07937 -0.00004 -0.00005 -0.00142 -0.00147 -3.08084 D28 -0.00500 -0.00004 -0.00063 0.00010 -0.00053 -0.00553 D29 -3.13851 0.00004 0.00036 0.00016 0.00052 -3.13798 D30 1.19810 0.00045 0.00303 0.01340 0.01643 1.21454 D31 -0.90409 0.00008 0.00342 0.01199 0.01541 -0.88867 D32 -2.95318 -0.00015 0.00288 0.01026 0.01313 -2.94004 D33 -3.00658 0.00040 0.00357 0.01209 0.01565 -2.99093 D34 1.17442 0.00002 0.00396 0.01068 0.01463 1.18905 D35 -0.87468 -0.00020 0.00341 0.00894 0.01235 -0.86232 D36 -0.90141 0.00039 0.00314 0.01228 0.01542 -0.88598 D37 -3.00360 0.00002 0.00353 0.01087 0.01440 -2.98919 D38 1.23050 -0.00021 0.00299 0.00914 0.01213 1.24262 D39 -0.05005 -0.00042 0.00234 -0.01219 -0.00985 -0.05990 D40 -3.10920 -0.00044 0.00261 -0.01095 -0.00834 -3.11754 D41 1.97847 -0.00020 0.00159 -0.01044 -0.00885 1.96962 D42 -1.08068 -0.00022 0.00186 -0.00920 -0.00735 -1.08803 D43 -2.19448 0.00011 0.00279 -0.00993 -0.00714 -2.20161 D44 1.02956 0.00009 0.00306 -0.00869 -0.00563 1.02393 D45 0.09759 -0.00012 -0.00052 0.00019 -0.00034 0.09725 D46 -3.03088 -0.00012 -0.00073 -0.00006 -0.00079 -3.03167 D47 -1.95763 0.00014 -0.00027 0.00137 0.00110 -1.95653 D48 1.19709 0.00014 -0.00047 0.00112 0.00065 1.19774 D49 2.23505 -0.00011 -0.00082 -0.00002 -0.00085 2.23420 D50 -0.89342 -0.00011 -0.00103 -0.00027 -0.00130 -0.89472 D51 -3.08852 -0.00000 -0.00003 0.00057 0.00054 -3.08798 D52 -0.00626 -0.00006 0.00113 -0.00276 -0.00162 -0.00788 D53 -0.02643 0.00003 -0.00026 -0.00066 -0.00092 -0.02735 D54 3.05583 -0.00003 0.00090 -0.00399 -0.00308 3.05275 D55 0.04150 -0.00014 0.00314 -0.00632 -0.00318 0.03832 D56 3.13763 -0.00001 0.00094 -0.00219 -0.00125 3.13638 D57 -3.01903 -0.00016 0.00350 -0.00521 -0.00171 -3.02074 D58 0.07710 -0.00004 0.00130 -0.00108 0.00022 0.07732 D59 3.13664 -0.00004 -0.00021 -0.00158 -0.00179 3.13485 D60 -0.05348 -0.00001 -0.00160 0.00263 0.00103 -0.05244 D61 0.05213 0.00001 -0.00128 0.00156 0.00028 0.05242 D62 -3.13799 0.00005 -0.00267 0.00577 0.00311 -3.13488 D63 -3.10321 0.00001 0.00082 0.00150 0.00233 -3.10089 D64 0.08259 0.00004 0.00223 -0.00111 0.00112 0.08371 D65 0.08759 -0.00002 0.00226 -0.00280 -0.00054 0.08705 D66 -3.00979 0.00001 0.00366 -0.00541 -0.00175 -3.01154 D67 -0.03795 0.00003 -0.00114 0.00099 -0.00015 -0.03810 D68 3.05717 -0.00001 -0.00262 0.00375 0.00113 3.05830 D69 3.05080 0.00016 -0.00281 0.00513 0.00231 3.05312 D70 -0.04402 0.00001 -0.00060 0.00092 0.00031 -0.04371 D71 0.09319 -0.00002 0.00138 -0.00286 -0.00148 0.09171 D72 -3.10732 -0.00009 0.00044 -0.00322 -0.00279 -3.11010 D73 -3.06136 -0.00002 0.00158 -0.00262 -0.00103 -3.06239 D74 0.02132 -0.00009 0.00064 -0.00298 -0.00234 0.01898 D75 -0.00288 0.00022 0.00196 0.00172 0.00368 0.00080 D76 3.13016 0.00014 0.00091 0.00165 0.00257 3.13273 D77 -3.13379 0.00005 0.00087 -0.00007 0.00080 -3.13299 D78 -0.00075 -0.00004 -0.00018 -0.00014 -0.00032 -0.00107 D79 -3.06660 -0.00007 0.00115 -0.00322 -0.00207 -3.06867 D80 0.07532 -0.00006 0.00122 -0.00317 -0.00194 0.07338 D81 0.08404 0.00001 0.00226 -0.00315 -0.00089 0.08315 D82 -3.05722 0.00003 0.00233 -0.00310 -0.00076 -3.05799 D83 -3.13858 0.00000 0.00001 -0.00004 -0.00003 -3.13861 D84 0.00916 -0.00000 -0.00001 -0.00002 -0.00003 0.00914 D85 0.00268 -0.00001 -0.00006 -0.00010 -0.00016 0.00253 D86 -3.13276 -0.00001 -0.00008 -0.00007 -0.00015 -3.13291 D87 3.13877 -0.00000 0.00002 -0.00000 0.00002 3.13879 D88 -0.00118 -0.00001 0.00007 -0.00023 -0.00016 -0.00134 D89 -0.00250 0.00001 0.00009 0.00005 0.00014 -0.00236 D90 3.14073 0.00001 0.00014 -0.00018 -0.00004 3.14070 D91 -0.00093 0.00000 -0.00002 0.00009 0.00007 -0.00086 D92 -3.14064 -0.00000 -0.00003 0.00008 0.00005 -3.14059 D93 3.13463 0.00001 0.00001 0.00006 0.00007 3.13470 D94 -0.00508 0.00000 -0.00001 0.00005 0.00004 -0.00503 D95 -0.00103 0.00000 0.00006 -0.00004 0.00003 -0.00100 D96 3.14129 -0.00001 0.00002 -0.00010 -0.00008 3.14121 D97 3.13868 0.00001 0.00008 -0.00002 0.00005 3.13874 D98 -0.00218 -0.00000 0.00004 -0.00009 -0.00005 -0.00223 D99 0.00121 -0.00000 -0.00003 -0.00001 -0.00004 0.00117 D100 -3.14127 -0.00000 -0.00008 0.00007 -0.00000 -3.14127 D101 -3.14111 0.00000 0.00001 0.00005 0.00006 -3.14105 D102 -0.00040 0.00000 -0.00004 0.00014 0.00010 -0.00030 D103 0.00057 -0.00000 -0.00005 0.00001 -0.00004 0.00053 D104 3.14050 0.00000 -0.00010 0.00023 0.00014 3.14064 D105 -3.14014 -0.00000 -0.00000 -0.00008 -0.00008 -3.14022 D106 -0.00020 0.00000 -0.00005 0.00015 0.00010 -0.00011 Item Value Threshold Converged? Maximum Force 0.002924 0.000002 NO RMS Force 0.000324 0.000001 NO Maximum Displacement 0.072508 0.000006 NO RMS Displacement 0.013016 0.000004 NO Predicted change in Energy=-8.111168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230579 5.340011 7.761776 2 9 0 -0.221382 7.374373 1.444255 3 9 0 3.015928 10.089974 4.849336 4 8 0 2.764089 5.892439 5.087331 5 1 0 1.819771 5.703010 5.022820 6 7 0 4.876131 6.233141 1.519487 7 7 0 4.825671 8.234079 2.560439 8 7 0 4.707113 7.228558 3.455908 9 7 0 1.907654 7.714711 8.765389 10 7 0 -0.143985 9.182096 15.915113 11 6 0 4.927175 7.585398 1.418486 12 6 0 4.727756 6.047091 2.816001 13 6 0 4.447636 7.505060 4.844172 14 6 0 2.953526 7.283870 5.172724 15 6 0 2.064737 8.052641 4.153626 16 6 0 1.268709 7.345515 3.252847 17 6 0 0.541636 8.061150 2.319513 18 6 0 0.534172 9.452382 2.294276 19 6 0 1.353959 10.157149 3.160088 20 6 0 2.109620 9.437683 4.042637 21 6 0 2.602765 7.814470 6.500655 22 6 0 2.238332 7.100801 7.620470 23 6 0 1.788803 5.501031 9.371862 24 6 0 1.659224 6.847554 9.746493 25 6 0 1.275334 7.324905 11.079868 26 6 0 1.093497 6.442045 12.147121 27 6 0 0.728278 6.914050 13.394046 28 6 0 0.540922 8.285149 13.587088 29 6 0 0.722682 9.176921 12.525748 30 6 0 1.087467 8.695095 11.283586 31 6 0 0.163113 8.776648 14.873805 32 1 0 5.050613 8.104548 0.482393 33 1 0 4.634932 5.107206 3.331748 34 1 0 1.242030 6.267025 3.220838 35 1 0 -0.155654 9.941716 1.612725 36 1 0 2.619218 8.888544 6.619931 37 1 0 1.632999 4.628220 9.984251 38 1 0 1.240563 5.379731 12.016637 39 1 0 0.589410 6.228986 14.217223 40 1 0 0.576936 10.235928 12.680128 41 1 0 1.229898 9.373960 10.456075 42 1 0 4.728096 8.534531 5.031666 43 1 0 5.035047 6.836612 5.470425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075437 0.000000 3 F 5.626830 5.426716 0.000000 4 O 2.782528 4.937729 4.211812 0.000000 5 H 2.793279 4.445884 4.550422 0.965289 0.000000 6 N 6.838333 5.224242 5.424335 4.160086 4.679287 7 N 6.493383 5.240009 3.458116 4.014795 4.637355 8 N 5.314163 5.325230 3.604088 2.867420 3.622051 9 N 2.598215 7.632013 4.712283 4.193121 4.249881 10 N 9.320787 14.583538 11.543860 11.684160 11.601828 11 C 7.249188 5.152944 4.657950 4.583173 5.117673 12 C 5.585386 5.304463 4.838358 3.006467 3.666718 13 C 4.256194 5.777218 2.954927 2.343929 3.191391 14 C 3.317292 4.897929 2.825366 1.406861 1.951151 15 C 4.517146 3.609305 2.353615 2.455071 2.517196 16 C 5.027691 2.343546 3.624032 2.777215 2.476751 17 C 6.314693 1.349050 4.079002 4.159738 3.808191 18 C 7.048612 2.368865 3.618559 5.044489 4.812016 19 C 6.719286 3.628998 2.370699 4.887789 4.850371 20 C 5.535118 4.054924 1.377549 3.753461 3.872022 21 C 2.802123 5.808328 2.841738 2.391174 2.693574 22 C 1.766468 6.653620 4.149577 2.855407 2.979395 23 C 1.677340 8.390304 6.558771 4.411529 4.353840 24 C 2.556997 8.528855 6.027941 4.882700 4.863007 25 C 3.982717 9.751290 7.035254 6.338679 6.294028 26 C 4.662476 10.823561 8.382171 7.275546 7.199257 27 C 6.037961 11.996302 9.398505 8.613346 8.528505 28 C 6.742629 12.200780 9.259123 9.105680 9.036016 29 C 6.300084 11.266762 8.063494 8.383628 8.340599 30 C 4.996643 10.013483 6.860337 7.004250 6.977538 31 C 8.164916 13.508036 10.504920 10.528951 10.451491 32 H 8.281586 5.408536 5.210763 5.597059 6.068048 33 H 5.045816 5.682118 5.454560 2.683043 3.337640 34 H 4.738850 2.554220 4.518148 2.437370 1.974598 35 H 8.042427 2.573705 4.533935 6.082305 5.787719 36 H 3.747924 6.095026 2.176194 3.368456 3.652055 37 H 2.408972 9.160329 7.623031 5.182416 5.079946 38 H 4.368701 10.857769 8.758339 7.113317 7.025202 39 H 6.719859 12.849825 10.418854 9.391348 9.291258 40 H 7.134053 11.621990 8.203126 9.016656 8.984784 41 H 4.953115 9.344381 5.927739 6.580132 6.583622 42 H 4.888358 6.221962 2.320380 3.292578 4.059056 43 H 3.918564 6.642987 3.879041 2.489071 3.438518 6 7 8 9 10 6 N 0.000000 7 N 2.256076 0.000000 8 N 2.183838 1.351663 0.000000 9 N 7.969317 6.876479 6.021952 0.000000 10 N 15.528424 14.280880 13.512263 7.581622 0.000000 11 C 1.356984 1.317250 2.080109 7.944257 15.440800 12 C 1.318173 2.204045 1.343789 6.791844 14.323018 13 C 3.585376 2.426894 1.439118 4.676687 12.102114 14 C 4.259881 3.351396 2.454707 3.766525 11.340051 15 C 4.260658 3.192791 2.854484 4.626794 12.020262 16 C 4.153963 3.731079 3.446381 5.561715 12.872518 17 C 4.771741 4.294288 4.397250 6.598132 13.658951 18 C 5.460441 4.469011 4.869109 6.839682 13.640386 19 C 5.522237 4.013796 4.461816 6.139338 12.879644 20 C 4.928383 3.320016 3.459980 5.031283 12.087173 21 C 5.699196 4.543422 3.747273 2.371108 9.901871 22 C 6.703194 5.795045 4.843013 1.340550 8.877406 23 C 8.469202 7.942770 6.819046 2.298329 7.752422 24 C 8.854921 7.974221 7.000446 1.332758 6.837655 25 C 10.274171 9.274274 8.361289 2.430760 5.370588 26 C 11.282667 10.442460 9.445316 3.703869 4.820478 27 C 12.596567 11.657536 10.709652 4.843187 3.501521 28 C 12.985830 11.829990 11.005196 5.044020 2.587143 29 C 12.126614 10.818080 10.096228 4.205058 3.498418 30 C 10.758849 9.501579 8.747863 2.824035 4.817124 31 C 14.388182 13.177739 12.385996 6.440798 1.158887 32 H 2.146665 2.094195 3.118837 8.867818 16.319124 33 H 2.147137 3.226242 2.126208 6.615254 14.063565 34 H 4.012784 4.141003 3.603693 5.768960 13.098217 35 H 6.251487 5.350494 5.865583 7.770289 14.322551 36 H 6.177326 4.666501 4.138346 2.546997 9.701642 37 H 9.205754 8.849201 7.670150 3.329789 7.685739 38 H 11.141626 10.508091 9.419194 4.058049 5.618992 39 H 13.401810 12.563714 11.565488 5.802382 3.484474 40 H 12.612109 11.156489 10.544613 4.842780 3.477847 41 H 10.149993 8.750427 8.105314 2.463915 5.632536 42 H 4.201632 2.491336 2.046709 4.750546 11.941773 43 H 3.999918 3.234929 2.078326 4.626925 11.891812 11 12 13 14 15 11 C 0.000000 12 C 2.087871 0.000000 13 C 3.460020 2.513487 0.000000 14 C 4.252119 3.198696 1.545715 0.000000 15 C 3.986585 3.592094 2.540651 1.555479 0.000000 16 C 4.099610 3.720449 3.558560 2.555061 1.394666 17 C 4.502349 4.671888 4.684013 3.816044 2.384089 18 C 4.852949 5.427186 5.060556 4.340642 2.785513 19 C 4.734443 5.328553 4.409144 3.855521 2.433367 20 C 4.272675 4.455938 3.137484 2.574526 1.390206 21 C 5.593192 4.606070 2.498643 1.472403 2.419658 22 C 6.777117 5.512753 3.571033 2.556653 3.599325 23 C 8.800577 7.205202 5.620098 4.708275 5.815225 24 C 8.976615 7.621571 5.678055 4.773359 5.735576 25 C 10.331801 9.046741 6.998561 6.141039 7.008965 26 C 11.450238 10.021657 8.106374 7.267089 8.211777 27 C 12.708088 11.342067 9.342551 8.525177 9.405736 28 C 12.953909 11.770930 9.607785 8.810491 9.558571 29 C 11.982570 10.959728 8.699253 7.913739 8.553218 30 C 10.644012 9.589766 7.360229 6.543422 7.225243 31 C 14.323442 13.178660 10.980328 10.204203 10.911581 32 H 1.077508 3.127794 4.443882 5.202931 4.732452 33 H 3.144426 1.076102 2.841164 3.309711 3.994619 34 H 4.308930 3.516042 3.800507 2.788019 2.176089 35 H 5.605811 6.361106 6.129423 5.422614 3.867159 36 H 5.837799 5.195158 2.900079 2.186584 2.662488 37 H 9.642035 7.935649 6.528308 5.652173 6.775636 38 H 11.435772 9.861926 8.139201 7.307471 8.345697 39 H 13.581743 12.130410 10.216083 9.407698 10.333358 40 H 12.360197 11.492460 9.156536 8.409752 8.926451 41 H 9.927075 9.037355 6.733503 5.937437 6.493358 42 H 3.741063 3.331145 1.083337 2.175579 2.845461 43 H 4.121957 2.786348 1.088149 2.149743 3.469211 16 17 18 19 20 16 C 0.000000 17 C 1.382708 0.000000 18 C 2.428433 1.391481 0.000000 19 C 2.814455 2.399927 1.385055 0.000000 20 C 2.389156 2.706026 2.353511 1.366582 0.000000 21 C 3.542299 4.668089 4.965426 4.266971 2.986614 22 C 4.480646 5.648114 6.066500 5.478903 4.275332 23 C 6.412095 7.605607 8.202408 7.775259 6.633309 24 C 6.524409 7.608012 7.974108 7.377488 6.280573 25 C 7.827051 8.821802 9.069846 8.411344 7.394761 26 C 8.941760 9.975366 10.317631 9.728134 8.699943 27 C 10.164751 11.135347 11.387963 10.753746 9.783950 28 C 10.402362 11.269802 11.352977 10.624864 9.740929 29 C 9.467782 10.268640 10.236915 9.437952 8.599696 30 C 8.145366 9.003023 9.038103 8.258319 7.350345 31 C 11.760832 12.580360 12.603128 11.854748 11.024521 32 H 4.749142 4.869063 5.049536 5.004845 4.806457 33 H 4.043231 5.148348 6.064086 6.024631 5.063161 34 H 1.079294 2.126458 3.392060 3.892207 3.388382 35 H 3.385125 2.126569 1.086196 2.172482 3.360058 36 H 3.942343 4.847115 4.834937 3.896248 2.683969 37 H 7.268301 8.469019 9.144160 8.787270 7.659039 38 H 8.981599 10.085272 10.564552 10.063550 8.989266 39 H 11.041994 12.038048 12.351113 11.759049 10.776315 40 H 9.884668 10.586465 10.415454 9.552022 8.808664 41 H 7.483488 8.270478 8.191772 7.338950 6.473805 42 H 4.067593 5.010620 5.091635 4.185748 2.941135 43 H 4.400220 5.623032 6.098200 5.469372 4.166806 21 22 23 24 25 21 C 0.000000 22 C 1.376997 0.000000 23 C 3.776025 2.414274 0.000000 24 C 3.515773 2.217989 1.403661 0.000000 25 C 4.792801 3.597920 2.550971 1.467353 0.000000 26 C 6.003667 4.715419 3.011813 2.499500 1.396973 27 C 7.200229 5.970706 4.393097 3.765067 2.413191 28 C 7.395287 6.315411 5.203523 4.250582 2.783448 29 C 6.456991 5.537980 4.959413 3.745306 2.413702 30 C 5.093924 4.157485 3.787956 2.470419 1.397933 31 C 8.774243 7.728251 6.606354 5.678827 4.211716 32 H 6.503505 7.737478 9.820405 9.945104 11.276837 33 H 4.636912 5.302004 6.688686 7.282349 8.731464 34 H 3.873420 4.587435 6.222604 6.564696 7.929979 35 H 6.002159 7.063637 9.149034 8.889646 9.925837 36 H 1.080802 2.083789 4.442742 3.855206 4.913454 37 H 4.819552 3.473838 1.077541 2.232188 2.932646 38 H 6.181392 4.825341 2.703723 2.735569 2.159270 39 H 8.130977 6.855375 5.044402 4.638379 3.393306 40 H 6.939260 6.179757 5.901906 4.610709 3.394502 41 H 4.467899 3.771584 4.060477 2.659051 2.142384 42 H 2.682060 3.867351 6.056308 5.873113 7.068629 43 H 2.816661 3.537528 5.248151 5.448033 6.770504 26 27 28 29 30 26 C 0.000000 27 C 1.382388 0.000000 28 C 2.403305 1.397240 0.000000 29 C 2.785751 2.423748 1.398119 0.000000 30 C 2.412874 2.784812 2.402684 1.381373 0.000000 31 C 3.708206 2.445070 1.428269 2.446775 3.708201 32 H 12.429343 13.667870 13.860122 12.842250 11.520462 33 H 9.593454 10.944244 11.490529 10.788787 9.417494 34 H 8.929234 10.206701 10.584116 9.763123 8.421836 35 H 11.170568 12.196214 12.108461 10.974993 9.829801 36 H 6.234020 7.304992 7.295524 6.209564 4.912572 37 H 2.873853 4.203599 5.248447 5.289477 4.304109 38 H 1.080355 2.124577 3.375984 3.866012 3.398888 39 H 2.141220 1.079915 2.151099 3.401348 3.864709 40 H 3.865809 3.401096 2.151607 1.080079 2.141293 41 H 3.387384 3.864512 3.385771 2.140010 1.079778 42 H 8.259449 9.410309 9.528372 8.521577 7.236468 43 H 7.763361 9.018760 9.390189 8.593668 7.268438 31 32 33 34 35 31 C 0.000000 32 H 15.213550 0.000000 33 H 12.910502 4.156402 0.000000 34 H 11.968873 5.037944 3.587376 0.000000 35 H 13.315977 5.635429 7.019776 4.247694 0.000000 36 H 8.612282 6.647985 5.401275 4.508086 5.820756 37 H 6.578584 10.679431 7.314153 6.970100 10.075464 38 H 4.567642 12.449092 9.328628 8.840440 11.445633 39 H 2.665223 14.562473 11.666971 11.015800 13.161036 40 H 2.667014 13.165914 11.408914 10.279723 11.095524 41 H 4.583792 10.755631 8.975271 7.874125 8.969222 42 H 10.851976 4.580915 3.826873 4.535783 6.125385 43 H 10.766756 5.146685 2.779366 4.446577 7.174044 36 37 38 39 40 36 H 0.000000 37 H 5.517394 0.000000 38 H 6.583076 2.202128 0.000000 39 H 8.301338 4.644307 2.447001 0.000000 40 H 6.535468 6.311055 4.946036 4.291666 0.000000 41 H 4.108751 4.786143 4.288279 4.944424 2.473006 42 H 2.663696 7.026165 8.420538 10.335314 8.867122 43 H 3.371650 6.068406 7.705421 9.830533 9.132903 41 42 43 41 H 0.000000 42 H 6.508935 0.000000 43 H 6.765648 1.780353 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3346921 0.0585055 0.0557004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.3065105968 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.2713240059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.014106 -0.009605 0.007313 Rot= 1.000000 0.000252 -0.000012 -0.000511 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1688 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1214 916. Error on total polarization charges = 0.01001 SCF Done: E(RPW6B95D3) = -1756.80602085 A.U. after 11 cycles NFock= 11 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 0.000092424 -0.000100274 0.000035620 2 9 0.000038800 -0.000050735 0.000153431 3 9 -0.000114973 0.000024188 -0.000327000 4 8 -0.000340376 -0.000453562 0.000214174 5 1 0.000286932 0.000015678 -0.000074737 6 7 -0.000165499 -0.000789529 -0.000112937 7 7 -0.000129251 0.000843069 0.000312064 8 7 0.000208289 0.000148116 -0.000841795 9 7 0.000049553 0.000059176 -0.000405806 10 7 -0.000028735 -0.000160438 0.000234997 11 6 0.000083914 -0.000435597 0.001288497 12 6 0.000029921 0.000030843 -0.000585782 13 6 0.000085949 0.000083124 -0.000013547 14 6 0.000056704 0.000650577 0.000027111 15 6 -0.000459907 -0.000384890 -0.000416085 16 6 0.000128182 0.000248240 0.000076608 17 6 0.000012282 -0.000397999 -0.000230076 18 6 0.000126147 0.000731570 -0.000030026 19 6 0.000091164 -0.000696679 0.000164036 20 6 -0.000071499 0.000800570 0.000208027 21 6 0.000013387 -0.000247026 0.000074664 22 6 -0.000015374 0.000186797 0.000078414 23 6 -0.000099170 0.000186030 0.000042011 24 6 0.000117374 -0.000404936 0.000151821 25 6 0.000000572 0.000019500 0.000060422 26 6 -0.000003062 -0.000200674 0.000065594 27 6 0.000006150 -0.000171989 0.000080908 28 6 -0.000008765 -0.000220079 0.000169543 29 6 0.000000182 0.000227194 -0.000073412 30 6 -0.000032844 0.000149389 0.000113527 31 6 0.000072105 0.000342596 -0.000499002 32 1 -0.000057824 -0.000059320 0.000176741 33 1 0.000048893 0.000080165 -0.000098507 34 1 0.000044904 0.000037059 0.000057824 35 1 0.000001309 -0.000036161 0.000101440 36 1 -0.000046278 -0.000095447 0.000002285 37 1 -0.000016500 0.000035630 -0.000079897 38 1 -0.000041996 0.000121062 0.000052751 39 1 0.000020835 0.000007772 -0.000082766 40 1 0.000021809 -0.000049132 -0.000044909 41 1 -0.000024838 -0.000011279 0.000087078 42 1 0.000040713 -0.000171391 -0.000003037 43 1 -0.000021604 0.000108789 -0.000110266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288497 RMS 0.000271996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000999374 RMS 0.000182830 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 DE= -7.30D-05 DEPred=-8.11D-05 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 1.5416D-01 1.9226D-01 Trust test= 9.00D-01 RLast= 6.41D-02 DXMaxT set to 1.54D-01 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00322 0.00818 0.01125 0.01206 0.01220 Eigenvalues --- 0.01338 0.01464 0.01629 0.01690 0.01716 Eigenvalues --- 0.01787 0.01841 0.01874 0.02012 0.02090 Eigenvalues --- 0.02121 0.02125 0.02131 0.02180 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02246 0.02253 Eigenvalues --- 0.02256 0.02259 0.02282 0.02296 0.02355 Eigenvalues --- 0.02372 0.02497 0.02517 0.02550 0.02658 Eigenvalues --- 0.03299 0.04761 0.05517 0.06756 0.06821 Eigenvalues --- 0.07938 0.08369 0.09196 0.12242 0.12655 Eigenvalues --- 0.15742 0.15987 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16021 0.16048 Eigenvalues --- 0.16178 0.17257 0.18716 0.21977 0.22053 Eigenvalues --- 0.22590 0.22980 0.23475 0.23525 0.23574 Eigenvalues --- 0.23767 0.24025 0.24564 0.24902 0.24961 Eigenvalues --- 0.24990 0.24997 0.25173 0.25297 0.25882 Eigenvalues --- 0.26941 0.28120 0.28446 0.30725 0.34626 Eigenvalues --- 0.34679 0.34860 0.35436 0.35541 0.35769 Eigenvalues --- 0.35826 0.35880 0.35925 0.35947 0.36019 Eigenvalues --- 0.36034 0.36299 0.36344 0.36424 0.37725 Eigenvalues --- 0.40105 0.41294 0.42150 0.42778 0.42953 Eigenvalues --- 0.43562 0.43677 0.44933 0.46092 0.46125 Eigenvalues --- 0.46934 0.47142 0.47294 0.47397 0.48660 Eigenvalues --- 0.49013 0.50006 0.51808 0.52306 0.52833 Eigenvalues --- 0.53939 0.54298 0.54448 0.56362 0.56948 Eigenvalues --- 0.60452 0.65817 1.28768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-2.73470433D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94815 0.07991 0.06683 -0.09489 Iteration 1 RMS(Cart)= 0.00702990 RMS(Int)= 0.00001123 Iteration 2 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00006 -0.00002 0.00047 0.00045 3.33859 R2 3.16971 0.00000 -0.00035 0.00099 0.00064 3.17035 R3 2.54933 -0.00009 0.00020 -0.00068 -0.00048 2.54885 R4 2.60319 -0.00026 0.00081 -0.00196 -0.00116 2.60204 R5 1.82413 -0.00028 0.00014 -0.00048 -0.00033 1.82380 R6 2.65858 0.00043 -0.00026 0.00133 0.00107 2.65965 R7 2.56433 0.00024 -0.00011 0.00044 0.00033 2.56466 R8 2.49099 -0.00079 0.00002 -0.00079 -0.00078 2.49021 R9 2.55427 -0.00060 -0.00007 -0.00041 -0.00048 2.55379 R10 2.48924 -0.00016 0.00007 -0.00029 -0.00022 2.48902 R11 2.53939 0.00031 -0.00001 0.00040 0.00039 2.53978 R12 2.71954 -0.00010 -0.00005 -0.00015 -0.00020 2.71934 R13 2.53327 -0.00016 0.00039 -0.00096 -0.00057 2.53270 R14 2.51855 0.00031 -0.00040 0.00112 0.00073 2.51927 R15 2.18998 0.00016 -0.00004 0.00014 0.00009 2.19007 R16 2.03619 -0.00019 0.00005 -0.00036 -0.00031 2.03588 R17 2.03354 -0.00012 0.00008 -0.00030 -0.00022 2.03332 R18 2.92098 0.00011 0.00006 0.00002 0.00008 2.92106 R19 2.04721 -0.00015 0.00009 -0.00035 -0.00026 2.04695 R20 2.05630 -0.00014 0.00010 -0.00039 -0.00030 2.05601 R21 2.93943 0.00040 -0.00109 0.00267 0.00158 2.94101 R22 2.78244 -0.00007 0.00053 -0.00096 -0.00043 2.78201 R23 2.63554 -0.00029 0.00018 -0.00067 -0.00049 2.63504 R24 2.62711 0.00045 -0.00035 0.00112 0.00078 2.62789 R25 2.61294 -0.00005 0.00001 -0.00003 -0.00001 2.61292 R26 2.03957 -0.00004 0.00003 -0.00009 -0.00006 2.03951 R27 2.62952 0.00036 -0.00047 0.00144 0.00097 2.63049 R28 2.61737 -0.00026 0.00062 -0.00169 -0.00107 2.61630 R29 2.05261 -0.00008 0.00009 -0.00031 -0.00022 2.05239 R30 2.58247 -0.00044 0.00041 -0.00142 -0.00100 2.58146 R31 2.60215 -0.00005 -0.00011 0.00024 0.00013 2.60228 R32 2.04242 -0.00010 0.00003 -0.00019 -0.00016 2.04226 R33 2.65253 -0.00018 0.00046 -0.00126 -0.00080 2.65174 R34 2.03626 -0.00007 0.00007 -0.00024 -0.00017 2.03609 R35 2.77289 0.00018 -0.00008 0.00044 0.00036 2.77326 R36 2.63990 0.00012 -0.00008 0.00030 0.00022 2.64012 R37 2.64171 0.00016 -0.00011 0.00042 0.00031 2.64202 R38 2.61234 -0.00006 0.00010 -0.00031 -0.00020 2.61213 R39 2.04157 -0.00013 0.00008 -0.00031 -0.00024 2.04134 R40 2.64040 0.00012 -0.00012 0.00038 0.00026 2.64066 R41 2.04074 -0.00007 0.00005 -0.00018 -0.00013 2.04062 R42 2.64206 0.00007 -0.00004 0.00017 0.00012 2.64219 R43 2.69904 -0.00019 0.00012 -0.00050 -0.00037 2.69867 R44 2.61042 -0.00016 0.00010 -0.00039 -0.00029 2.61013 R45 2.04105 -0.00006 0.00003 -0.00012 -0.00009 2.04097 R46 2.04048 -0.00008 0.00007 -0.00023 -0.00017 2.04032 A1 1.55305 0.00001 0.00031 -0.00067 -0.00036 1.55269 A2 1.90696 0.00008 -0.00035 0.00071 0.00036 1.90733 A3 1.79066 -0.00071 0.00002 -0.00157 -0.00155 1.78910 A4 1.78723 -0.00096 0.00004 -0.00213 -0.00209 1.78514 A5 1.91477 0.00054 -0.00004 0.00115 0.00110 1.91587 A6 2.10827 -0.00039 0.00013 -0.00106 -0.00093 2.10734 A7 2.25372 -0.00016 -0.00005 -0.00023 -0.00028 2.25344 A8 1.95706 0.00003 0.00038 -0.00056 -0.00019 1.95687 A9 2.00789 0.00100 -0.00004 0.00232 0.00228 2.01017 A10 2.15208 -0.00046 0.00001 -0.00102 -0.00100 2.15108 A11 2.12317 -0.00054 0.00003 -0.00129 -0.00126 2.12191 A12 1.92411 0.00012 0.00002 0.00023 0.00025 1.92436 A13 2.21979 -0.00011 -0.00010 -0.00010 -0.00020 2.21959 A14 2.13929 -0.00001 0.00008 -0.00013 -0.00005 2.13924 A15 1.93033 -0.00004 -0.00003 -0.00003 -0.00006 1.93027 A16 1.87849 0.00003 0.00001 0.00063 0.00064 1.87912 A17 1.91753 -0.00006 -0.00011 -0.00053 -0.00064 1.91689 A18 1.92777 0.00007 0.00001 0.00063 0.00064 1.92841 A19 1.88764 0.00003 -0.00014 -0.00002 -0.00015 1.88749 A20 1.92239 -0.00005 0.00026 -0.00070 -0.00045 1.92194 A21 1.83256 -0.00008 0.00009 -0.00103 -0.00094 1.83162 A22 1.95207 0.00003 -0.00005 0.00002 -0.00004 1.95204 A23 1.95959 -0.00015 0.00053 -0.00179 -0.00126 1.95833 A24 1.92019 0.00005 -0.00001 0.00066 0.00066 1.92085 A25 1.95024 0.00005 -0.00045 0.00122 0.00077 1.95101 A26 1.85111 0.00010 -0.00012 0.00097 0.00084 1.85196 A27 2.09289 -0.00021 0.00049 -0.00108 -0.00059 2.09230 A28 2.12499 0.00025 -0.00021 0.00044 0.00023 2.12522 A29 2.06236 -0.00004 -0.00024 0.00053 0.00028 2.06264 A30 2.06426 0.00016 -0.00038 0.00120 0.00082 2.06509 A31 2.14112 -0.00015 0.00042 -0.00124 -0.00083 2.14030 A32 2.07620 -0.00001 -0.00004 0.00002 -0.00002 2.07618 A33 2.06221 -0.00009 0.00001 -0.00019 -0.00018 2.06203 A34 2.08770 0.00022 -0.00028 0.00095 0.00067 2.08837 A35 2.13238 -0.00013 0.00026 -0.00079 -0.00054 2.13185 A36 2.08775 -0.00016 0.00083 -0.00233 -0.00149 2.08626 A37 2.05467 0.00008 -0.00048 0.00129 0.00081 2.05548 A38 2.13992 0.00008 -0.00035 0.00098 0.00063 2.14055 A39 2.05228 0.00036 -0.00170 0.00471 0.00301 2.05529 A40 2.03336 0.00033 -0.00100 0.00262 0.00161 2.03497 A41 2.08598 -0.00014 -0.00030 0.00075 0.00044 2.08642 A42 2.16304 -0.00019 0.00131 -0.00348 -0.00217 2.16087 A43 2.22650 -0.00002 0.00038 -0.00049 -0.00011 2.22638 A44 2.04207 0.00004 -0.00042 0.00077 0.00035 2.04242 A45 2.01455 -0.00001 0.00004 -0.00026 -0.00023 2.01432 A46 1.96826 -0.00002 -0.00046 0.00075 0.00029 1.96855 A47 2.19300 -0.00000 0.00046 -0.00072 -0.00026 2.19274 A48 2.12056 0.00002 0.00002 -0.00010 -0.00008 2.12049 A49 1.95260 0.00006 -0.00009 0.00027 0.00017 1.95278 A50 2.10117 -0.00007 0.00026 -0.00060 -0.00034 2.10083 A51 2.22938 0.00001 -0.00017 0.00034 0.00017 2.22956 A52 1.99378 -0.00007 -0.00015 0.00023 0.00008 1.99386 A53 2.10138 0.00004 0.00019 -0.00037 -0.00018 2.10119 A54 2.18799 0.00003 -0.00004 0.00013 0.00009 2.18808 A55 2.12079 -0.00002 0.00018 -0.00034 -0.00016 2.12063 A56 2.07881 0.00001 -0.00015 0.00032 0.00017 2.07898 A57 2.08359 0.00000 -0.00003 0.00003 -0.00001 2.08358 A58 2.10333 -0.00003 0.00002 -0.00002 -0.00000 2.10332 A59 2.10765 0.00006 -0.00004 0.00020 0.00016 2.10781 A60 2.07219 -0.00003 0.00002 -0.00018 -0.00016 2.07203 A61 2.08875 -0.00005 0.00007 -0.00023 -0.00016 2.08859 A62 2.10011 -0.00002 0.00008 -0.00022 -0.00014 2.09996 A63 2.09433 0.00007 -0.00015 0.00045 0.00030 2.09463 A64 2.09855 0.00011 -0.00013 0.00042 0.00028 2.09883 A65 2.09165 0.00005 0.00007 -0.00016 -0.00009 2.09156 A66 2.09299 -0.00016 0.00006 -0.00026 -0.00020 2.09279 A67 2.08802 -0.00008 0.00010 -0.00033 -0.00022 2.08780 A68 2.09364 0.00008 -0.00015 0.00046 0.00031 2.09395 A69 2.10152 -0.00000 0.00005 -0.00013 -0.00009 2.10144 A70 2.10413 0.00004 -0.00003 0.00013 0.00011 2.10424 A71 2.07924 0.00003 -0.00008 0.00019 0.00011 2.07936 A72 2.09981 -0.00007 0.00010 -0.00032 -0.00022 2.09959 A73 3.14779 -0.00051 -0.00048 -0.00519 -0.00567 3.14212 A74 3.14101 0.00002 0.00009 0.00057 0.00066 3.14166 D1 -0.00609 0.00005 -0.00108 0.00302 0.00194 -0.00416 D2 3.07982 0.00003 -0.00052 0.00164 0.00112 3.08094 D3 0.00290 -0.00006 0.00117 -0.00354 -0.00237 0.00053 D4 3.13734 -0.00003 0.00054 -0.00189 -0.00135 3.13599 D5 -2.85288 0.00002 0.00158 -0.00038 0.00120 -2.85167 D6 -0.77088 0.00004 0.00160 -0.00021 0.00140 -0.76948 D7 1.30780 0.00009 0.00177 -0.00019 0.00158 1.30939 D8 0.00433 -0.00009 -0.00079 -0.00127 -0.00205 0.00228 D9 3.13613 0.00003 0.00015 0.00034 0.00049 3.13662 D10 -0.01183 0.00006 0.00045 0.00078 0.00123 -0.01060 D11 3.13204 0.00005 -0.00011 0.00120 0.00109 3.13313 D12 -0.01194 -0.00005 -0.00044 -0.00062 -0.00106 -0.01300 D13 -3.04257 -0.00002 -0.00079 0.00068 -0.00011 -3.04268 D14 0.00469 0.00009 0.00077 0.00119 0.00196 0.00665 D15 -3.12729 -0.00003 -0.00015 -0.00039 -0.00054 -3.12783 D16 0.01573 0.00000 -0.00001 -0.00010 -0.00011 0.01562 D17 -3.12802 0.00001 0.00051 -0.00050 0.00002 -3.12800 D18 3.03439 -0.00004 0.00039 -0.00160 -0.00121 3.03318 D19 -0.10935 -0.00003 0.00091 -0.00199 -0.00108 -0.11043 D20 1.76088 0.00005 0.00064 -0.00010 0.00055 1.76143 D21 -0.34643 -0.00003 0.00064 -0.00125 -0.00060 -0.34703 D22 -2.43974 0.00003 0.00039 -0.00047 -0.00008 -2.43982 D23 -1.24592 0.00004 0.00022 0.00140 0.00163 -1.24429 D24 2.92995 -0.00004 0.00022 0.00025 0.00048 2.93043 D25 0.83665 0.00002 -0.00003 0.00103 0.00100 0.83765 D26 0.00769 -0.00002 0.00068 -0.00160 -0.00092 0.00677 D27 -3.08084 -0.00000 0.00013 -0.00026 -0.00013 -3.08097 D28 -0.00553 -0.00003 0.00022 -0.00115 -0.00093 -0.00646 D29 -3.13798 0.00001 -0.00016 0.00048 0.00033 -3.13766 D30 1.21454 0.00001 -0.00474 -0.00059 -0.00532 1.20921 D31 -0.88867 -0.00001 -0.00472 -0.00035 -0.00508 -0.89375 D32 -2.94004 -0.00020 -0.00429 -0.00273 -0.00702 -2.94706 D33 -2.99093 0.00007 -0.00474 0.00058 -0.00416 -2.99508 D34 1.18905 0.00005 -0.00472 0.00082 -0.00391 1.18514 D35 -0.86232 -0.00013 -0.00429 -0.00157 -0.00585 -0.86817 D36 -0.88598 0.00008 -0.00450 0.00009 -0.00441 -0.89040 D37 -2.98919 0.00006 -0.00449 0.00032 -0.00417 -2.99336 D38 1.24262 -0.00012 -0.00405 -0.00206 -0.00611 1.23651 D39 -0.05990 -0.00004 -0.00048 -0.00551 -0.00599 -0.06588 D40 -3.11754 -0.00002 -0.00102 -0.00385 -0.00487 -3.12241 D41 1.96962 -0.00009 -0.00040 -0.00636 -0.00676 1.96285 D42 -1.08803 -0.00007 -0.00095 -0.00470 -0.00565 -1.09368 D43 -2.20161 0.00006 -0.00102 -0.00395 -0.00497 -2.20658 D44 1.02393 0.00007 -0.00156 -0.00229 -0.00385 1.02007 D45 0.09725 -0.00002 0.00016 0.00158 0.00174 0.09899 D46 -3.03167 -0.00003 0.00038 0.00070 0.00107 -3.03059 D47 -1.95653 0.00015 -0.00000 0.00326 0.00326 -1.95327 D48 1.19774 0.00013 0.00021 0.00238 0.00259 1.20033 D49 2.23420 -0.00000 0.00033 0.00117 0.00150 2.23570 D50 -0.89472 -0.00002 0.00055 0.00028 0.00083 -0.89388 D51 -3.08798 0.00001 -0.00008 0.00088 0.00080 -3.08718 D52 -0.00788 0.00002 -0.00007 0.00048 0.00040 -0.00748 D53 -0.02735 0.00001 0.00044 -0.00072 -0.00028 -0.02763 D54 3.05275 0.00002 0.00045 -0.00112 -0.00068 3.05207 D55 0.03832 0.00010 -0.00036 0.00263 0.00227 0.04059 D56 3.13638 -0.00003 -0.00012 -0.00050 -0.00063 3.13575 D57 -3.02074 0.00013 -0.00093 0.00433 0.00341 -3.01733 D58 0.07732 -0.00000 -0.00069 0.00120 0.00051 0.07783 D59 3.13485 0.00005 0.00066 -0.00014 0.00052 3.13538 D60 -0.05244 -0.00001 0.00035 -0.00089 -0.00055 -0.05299 D61 0.05242 0.00004 0.00064 0.00030 0.00094 0.05335 D62 -3.13488 -0.00001 0.00033 -0.00045 -0.00013 -3.13501 D63 -3.10089 -0.00006 -0.00112 0.00099 -0.00013 -3.10102 D64 0.08371 -0.00000 -0.00118 0.00240 0.00122 0.08493 D65 0.08705 0.00001 -0.00081 0.00179 0.00098 0.08803 D66 -3.01154 0.00007 -0.00087 0.00320 0.00233 -3.00920 D67 -0.03810 -0.00001 0.00053 -0.00121 -0.00068 -0.03878 D68 3.05830 -0.00006 0.00059 -0.00269 -0.00210 3.05620 D69 3.05312 -0.00012 0.00043 -0.00342 -0.00298 3.05013 D70 -0.04371 0.00001 0.00021 -0.00024 -0.00003 -0.04374 D71 0.09171 0.00000 -0.00018 0.00018 -0.00000 0.09170 D72 -3.11010 -0.00002 0.00041 -0.00129 -0.00088 -3.11098 D73 -3.06239 0.00002 -0.00040 0.00106 0.00066 -3.06173 D74 0.01898 -0.00000 0.00020 -0.00041 -0.00021 0.01877 D75 0.00080 0.00007 -0.00107 0.00351 0.00244 0.00325 D76 3.13273 0.00003 -0.00067 0.00178 0.00111 3.13384 D77 -3.13299 0.00003 -0.00038 0.00171 0.00133 -3.13166 D78 -0.00107 -0.00000 0.00001 -0.00001 0.00000 -0.00106 D79 -3.06867 -0.00004 -0.00023 -0.00119 -0.00141 -3.07008 D80 0.07338 -0.00003 -0.00025 -0.00094 -0.00119 0.07219 D81 0.08315 -0.00000 -0.00065 0.00063 -0.00001 0.08314 D82 -3.05799 0.00001 -0.00067 0.00088 0.00021 -3.05777 D83 -3.13861 0.00000 0.00002 0.00009 0.00011 -3.13850 D84 0.00914 -0.00000 0.00001 -0.00006 -0.00005 0.00909 D85 0.00253 -0.00000 0.00004 -0.00016 -0.00012 0.00241 D86 -3.13291 -0.00001 0.00004 -0.00032 -0.00028 -3.13319 D87 3.13879 -0.00000 -0.00003 -0.00006 -0.00009 3.13869 D88 -0.00134 -0.00000 -0.00000 -0.00007 -0.00007 -0.00141 D89 -0.00236 0.00000 -0.00006 0.00018 0.00013 -0.00223 D90 3.14070 0.00001 -0.00003 0.00018 0.00015 3.14085 D91 -0.00086 0.00000 0.00000 0.00005 0.00005 -0.00081 D92 -3.14059 -0.00000 -0.00000 -0.00006 -0.00006 -3.14066 D93 3.13470 0.00001 0.00001 0.00020 0.00021 3.13492 D94 -0.00503 0.00000 0.00000 0.00009 0.00010 -0.00493 D95 -0.00100 -0.00000 -0.00003 0.00004 0.00000 -0.00100 D96 3.14121 -0.00001 -0.00001 -0.00013 -0.00014 3.14107 D97 3.13874 0.00000 -0.00003 0.00015 0.00012 3.13885 D98 -0.00223 -0.00000 -0.00001 -0.00002 -0.00003 -0.00226 D99 0.00117 0.00000 0.00002 -0.00001 0.00001 0.00118 D100 -3.14127 -0.00000 0.00003 -0.00009 -0.00006 -3.14133 D101 -3.14105 0.00001 -0.00000 0.00016 0.00016 -3.14089 D102 -0.00030 0.00000 0.00000 0.00008 0.00008 -0.00022 D103 0.00053 -0.00000 0.00002 -0.00010 -0.00008 0.00045 D104 3.14064 -0.00000 -0.00000 -0.00010 -0.00010 3.14054 D105 -3.14022 0.00000 0.00002 -0.00002 -0.00000 -3.14022 D106 -0.00011 -0.00000 -0.00001 -0.00002 -0.00003 -0.00013 Item Value Threshold Converged? Maximum Force 0.000999 0.000002 NO RMS Force 0.000183 0.000001 NO Maximum Displacement 0.039741 0.000006 NO RMS Displacement 0.007030 0.000004 NO Predicted change in Energy=-1.363256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234125 5.343505 7.760285 2 9 0 -0.211711 7.374601 1.434086 3 9 0 3.005166 10.099719 4.851171 4 8 0 2.762263 5.898096 5.087544 5 1 0 1.818314 5.708188 5.021675 6 7 0 4.875618 6.217930 1.527574 7 7 0 4.826296 8.226403 2.557672 8 7 0 4.706840 7.225468 3.457766 9 7 0 1.907265 7.717301 8.765332 10 7 0 -0.142476 9.170571 15.919597 11 6 0 4.928988 7.569804 1.420493 12 6 0 4.726877 6.040039 2.824775 13 6 0 4.445866 7.510059 4.844004 14 6 0 2.951457 7.290173 5.172278 15 6 0 2.062205 8.058576 4.152031 16 6 0 1.272395 7.350160 3.247206 17 6 0 0.545352 8.063722 2.312275 18 6 0 0.531575 9.455468 2.289837 19 6 0 1.346056 10.160139 3.159815 20 6 0 2.102407 9.444407 4.043984 21 6 0 2.600162 7.819566 6.500298 22 6 0 2.237769 7.104633 7.620053 23 6 0 1.790779 5.503096 9.370432 24 6 0 1.660807 6.848806 9.746272 25 6 0 1.276908 7.324913 11.080300 26 6 0 1.095557 6.440799 12.146750 27 6 0 0.730270 6.911323 13.394096 28 6 0 0.542284 8.282303 13.588352 29 6 0 0.723447 9.175414 12.527949 30 6 0 1.088279 8.694954 11.285443 31 6 0 0.164253 8.772323 14.875350 32 1 0 5.052974 8.083518 0.481667 33 1 0 4.633221 5.103415 3.346035 34 1 0 1.251050 6.271637 3.213417 35 1 0 -0.159116 9.943768 1.608608 36 1 0 2.614830 8.893493 6.620382 37 1 0 1.635439 4.629601 9.981805 38 1 0 1.242888 5.378767 12.015306 39 1 0 0.591776 6.225271 14.216424 40 1 0 0.577186 10.234174 12.683205 41 1 0 1.230147 9.374763 10.458725 42 1 0 4.726593 8.540193 5.026599 43 1 0 5.032619 6.844944 5.474138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080132 0.000000 3 F 5.628412 5.426881 0.000000 4 O 2.780296 4.936836 4.215271 0.000000 5 H 2.793900 4.446204 4.552277 0.965114 0.000000 6 N 6.825599 5.218002 5.441798 4.152343 4.670727 7 N 6.488269 5.231589 3.476487 4.010174 4.632566 8 N 5.307333 5.320683 3.619198 2.863472 3.618223 9 N 2.598435 7.639023 4.711896 4.191259 4.249636 10 N 9.320356 14.596587 11.544740 11.682464 11.601616 11 C 7.239590 5.144422 4.676656 4.575650 5.109836 12 C 5.572991 5.301388 4.852995 2.999997 3.660087 13 C 4.253287 5.773986 2.963445 2.343556 3.190977 14 C 3.316906 4.897636 2.828347 1.407427 1.951761 15 C 4.518923 3.609119 2.354620 2.456205 2.517953 16 C 5.031846 2.343197 3.624262 2.777596 2.478475 17 C 6.319205 1.348795 4.079456 4.160138 3.809176 18 C 7.052143 2.369554 3.618583 5.045595 4.812560 19 C 6.719595 3.628223 2.370017 4.887412 4.848651 20 C 5.535851 4.055959 1.376938 3.755096 3.872456 21 C 2.802219 5.811293 2.843017 2.390439 2.693609 22 C 1.766707 6.658756 4.150439 2.853844 2.979525 23 C 1.677677 8.396314 6.559528 4.409415 4.353678 24 C 2.557102 8.536699 6.028081 4.880656 4.862883 25 C 3.983057 9.760528 7.034805 6.336814 6.293953 26 C 4.662774 10.832456 8.382110 7.273570 7.199012 27 C 6.038167 12.005990 9.398010 8.611297 8.528118 28 C 6.742791 12.211414 9.257814 9.103653 9.035611 29 C 6.300500 11.277910 8.061855 8.381957 8.340535 30 C 4.997190 10.024098 6.859131 7.002756 6.977715 31 C 8.164883 13.518971 10.503187 10.526727 10.450825 32 H 8.272356 5.396904 5.229833 5.589055 6.059447 33 H 5.029802 5.682183 5.466173 2.676725 3.331250 34 H 4.743614 2.553863 4.518116 2.436319 1.977134 35 H 8.045692 2.575625 4.533345 6.083167 5.787866 36 H 3.747898 6.098691 2.176568 3.368046 3.651913 37 H 2.408990 9.165724 7.623762 5.180019 5.079339 38 H 4.369095 10.865608 8.758872 7.111405 7.024991 39 H 6.719862 12.859033 10.418434 9.389063 9.290596 40 H 7.134370 11.633667 8.200850 9.014999 8.984653 41 H 4.953846 9.355411 5.926290 6.579071 6.584164 42 H 4.889198 6.217041 2.329422 3.292868 4.059355 43 H 3.913101 6.641201 3.884870 2.490079 3.439287 6 7 8 9 10 6 N 0.000000 7 N 2.257763 0.000000 8 N 2.183863 1.351410 0.000000 9 N 7.965197 6.878588 6.020779 0.000000 10 N 15.525131 14.287099 13.512828 7.582674 0.000000 11 C 1.357158 1.317135 2.078076 7.943502 15.443647 12 C 1.317763 2.204861 1.343994 6.786283 14.317304 13 C 3.585107 2.425941 1.439012 4.675923 12.102848 14 C 4.258634 3.350778 2.454610 3.766007 11.340775 15 C 4.265097 3.195363 2.858351 4.628500 12.023841 16 C 4.149975 3.724710 3.443152 5.566647 12.880421 17 C 4.772202 4.291056 4.396908 6.604298 13.669581 18 C 5.471143 4.475149 4.875428 6.844398 13.649391 19 C 5.537421 4.026659 4.471682 6.140377 12.884371 20 C 4.942992 3.333500 3.471370 5.031113 12.089031 21 C 5.698327 4.545931 3.748073 2.370852 9.903053 22 C 6.697969 5.795389 4.841027 1.340245 8.877843 23 C 8.457993 7.940055 6.813927 2.298351 7.751090 24 C 8.847600 7.974589 6.997536 1.333142 6.837570 25 C 10.267945 9.276100 8.359267 2.431131 5.370280 26 C 11.274104 10.443046 9.442220 3.704364 4.818585 27 C 12.588846 11.659114 10.707122 4.843591 3.499149 28 C 12.980824 11.833503 11.004054 5.044197 2.587009 29 C 12.124170 10.823143 10.096432 4.205331 3.500446 30 C 10.756188 9.506119 8.747909 2.824448 4.818335 31 C 14.383498 13.181725 12.385035 6.440768 1.158937 32 H 2.146111 2.093226 3.116604 8.868411 16.324953 33 H 2.146556 3.226739 2.126267 6.605453 14.051459 34 H 3.997805 4.127165 3.593325 5.774454 13.106973 35 H 6.263943 5.357648 5.872484 7.774689 14.331871 36 H 6.181140 4.673457 4.142578 2.546544 9.703346 37 H 9.192148 8.845129 7.663884 3.329802 7.683668 38 H 11.130743 10.506982 9.414922 4.058629 5.616093 39 H 13.392471 12.564322 11.562131 5.802678 3.480620 40 H 12.611695 11.162997 10.545857 4.842881 3.481867 41 H 10.149902 8.756578 8.106805 2.464397 5.634440 42 H 4.202176 2.490784 2.046980 4.754354 11.948331 43 H 3.999145 3.233693 2.077664 4.621775 11.886874 11 12 13 14 15 11 C 0.000000 12 C 2.086393 0.000000 13 C 3.457948 2.513406 0.000000 14 C 4.250261 3.197768 1.545759 0.000000 15 C 3.989818 3.596745 2.541955 1.556315 0.000000 16 C 4.093385 3.718643 3.556156 2.555142 1.394404 17 C 4.500611 4.673660 4.682969 3.816718 2.384444 18 C 4.862996 5.436163 5.062613 4.341981 2.786019 19 C 4.751051 5.340170 4.412283 3.855390 2.431857 20 C 4.287937 4.468112 3.142217 2.575783 1.390617 21 C 5.593768 4.604248 2.499145 1.472177 2.420926 22 C 6.774481 5.506697 3.570225 2.556439 3.601112 23 C 8.793247 7.194068 5.618357 4.708006 5.816860 24 C 8.973263 7.613279 5.676799 4.773050 5.737612 25 C 10.330031 9.039186 6.997711 6.140851 7.011124 26 C 11.446503 10.012308 8.105429 7.266984 8.213838 27 C 12.705511 11.333250 9.341745 8.524992 9.407763 28 C 12.954059 11.764062 9.607181 8.810150 9.560563 29 C 11.984997 10.954890 8.699013 7.913537 8.555443 30 C 10.645856 9.584929 7.359993 6.543365 7.227660 31 C 14.324174 13.171912 10.979682 10.203670 10.913351 32 H 1.077343 3.126068 4.441556 5.200731 4.734649 33 H 3.142971 1.075987 2.840941 3.308383 3.999092 34 H 4.292674 3.505147 3.794647 2.786743 2.175344 35 H 5.617819 6.371113 6.131605 5.423742 3.867456 36 H 5.843486 5.197073 2.902085 2.186541 2.663688 37 H 9.632670 7.922715 6.526296 5.651734 6.776892 38 H 11.429700 9.850955 8.138122 7.307510 8.347679 39 H 13.577741 12.120356 10.215035 9.407374 10.335142 40 H 12.364698 11.489097 9.156449 8.409420 8.928574 41 H 9.931211 9.034638 6.733725 5.937588 6.496080 42 H 3.739869 3.331485 1.083201 2.175978 2.845309 43 H 4.119248 2.785763 1.087992 2.149554 3.470480 16 17 18 19 20 16 C 0.000000 17 C 1.382700 0.000000 18 C 2.428516 1.391994 0.000000 19 C 2.812303 2.398836 1.384487 0.000000 20 C 2.389486 2.707310 2.354712 1.366051 0.000000 21 C 3.544843 4.671337 4.968220 4.267305 2.986862 22 C 4.484866 5.653020 6.070315 5.479507 4.275644 23 C 6.416718 7.610879 8.206197 7.775448 6.633407 24 C 6.529937 7.614760 7.979240 7.378713 6.280784 25 C 7.833136 8.829455 9.075628 8.412929 7.394826 26 C 8.947630 9.982660 10.323034 9.729401 8.700013 27 C 10.170833 11.143113 11.393714 10.755208 9.783858 28 C 10.408711 11.278196 11.359264 10.626698 9.740608 29 C 9.474444 10.277528 10.243739 9.440300 8.599509 30 C 8.152032 9.011713 9.044845 8.260693 7.350433 31 C 11.767084 12.588813 12.609391 11.856494 11.023912 32 H 4.741181 4.865201 5.059128 5.022557 4.821614 33 H 4.043857 5.151966 6.072842 6.034119 5.073101 34 H 1.079262 2.126414 3.392259 3.890031 3.388379 35 H 3.385415 2.127439 1.086078 2.172234 3.360789 36 H 3.944911 4.850881 4.838325 3.897397 2.684010 37 H 7.272418 8.473675 9.147343 8.786930 7.658860 38 H 8.987037 10.091796 10.569304 10.064387 8.989448 39 H 11.047731 12.045365 12.356426 11.760133 10.776056 40 H 9.891357 10.595663 10.422599 9.554664 8.808302 41 H 7.490448 8.279639 8.199100 7.341957 6.474148 42 H 4.063730 5.007729 5.091735 4.187736 2.944399 43 H 4.399290 5.623021 6.100328 5.471504 4.169975 21 22 23 24 25 21 C 0.000000 22 C 1.377065 0.000000 23 C 3.776083 2.414239 0.000000 24 C 3.515837 2.217914 1.403240 0.000000 25 C 4.792922 3.597928 2.550828 1.467544 0.000000 26 C 6.003936 4.715539 3.011737 2.499654 1.397090 27 C 7.200406 5.970720 4.392909 3.765159 2.413197 28 C 7.395235 6.315234 5.203228 4.250598 2.783271 29 C 6.457009 5.537937 4.959337 3.745594 2.413786 30 C 5.094085 4.157587 3.787971 2.470849 1.398098 31 C 8.773990 7.727871 6.605872 5.678647 4.211342 32 H 6.504605 7.735642 9.813799 9.943049 11.276754 33 H 4.632514 5.292475 6.673274 7.269434 8.718873 34 H 3.875535 4.591943 6.228226 6.571090 7.937122 35 H 6.004538 7.067052 9.152463 8.894520 9.931441 36 H 1.080720 2.083636 4.442593 3.855139 4.913385 37 H 4.819487 3.473681 1.077451 2.231813 2.932565 38 H 6.181828 4.825624 2.703886 2.735724 2.159369 39 H 8.131051 6.855267 5.044083 4.638306 3.393213 40 H 6.939100 6.179569 5.901726 4.610914 3.394513 41 H 4.468190 3.771850 4.060602 2.659608 2.142529 42 H 2.685666 3.870540 6.059031 5.876662 7.072802 43 H 2.814204 3.533210 5.243205 5.442450 6.764968 26 27 28 29 30 26 C 0.000000 27 C 1.382281 0.000000 28 C 2.403220 1.397376 0.000000 29 C 2.786018 2.424121 1.398185 0.000000 30 C 2.413113 2.784946 2.402453 1.381219 0.000000 31 C 3.707910 2.444956 1.428072 2.446522 3.707728 32 H 12.427141 13.667137 13.862577 12.847177 11.524506 33 H 9.578948 10.930009 11.478073 10.778453 9.407442 34 H 8.936287 10.214041 10.591714 9.770916 8.429505 35 H 11.175752 12.201822 12.114731 10.981863 9.836497 36 H 6.234151 7.305051 7.295315 6.209361 4.912491 37 H 2.873829 4.203488 5.248276 5.289517 4.304178 38 H 1.080229 2.124281 3.375773 3.866154 3.399073 39 H 2.140981 1.079848 2.151350 3.401709 3.864777 40 H 3.866030 3.401490 2.151815 1.080033 2.141064 41 H 3.387578 3.864559 3.385438 2.139667 1.079690 42 H 8.263681 9.414819 9.533025 8.526367 7.241161 43 H 7.758063 9.013343 9.384540 8.588149 7.263031 31 32 33 34 35 31 C 0.000000 32 H 15.216838 0.000000 33 H 12.897972 4.154733 0.000000 34 H 11.976445 5.019960 3.580700 0.000000 35 H 13.322286 5.647690 7.029521 4.248356 0.000000 36 H 8.611882 6.654655 5.399995 4.510148 5.823722 37 H 6.578246 10.670601 7.296893 6.975322 10.078256 38 H 4.567224 12.444166 9.312703 8.847063 11.450075 39 H 2.665415 14.560183 11.651489 11.022838 13.166172 40 H 2.667024 13.173289 11.399950 10.287501 11.102846 41 H 4.583191 10.762110 8.967479 7.881898 8.976547 42 H 10.856645 4.579463 3.826807 4.529169 6.125588 43 H 10.760974 5.143856 2.778716 4.442950 7.176291 36 37 38 39 40 36 H 0.000000 37 H 5.517169 0.000000 38 H 6.583368 2.202378 0.000000 39 H 8.301326 4.644070 2.446515 0.000000 40 H 6.535079 6.310998 4.946132 4.292118 0.000000 41 H 4.108752 4.786259 4.288483 4.944403 2.472501 42 H 2.669177 7.028658 8.424538 10.339655 8.871910 43 H 3.369886 6.063632 7.700559 9.825103 9.127345 41 42 43 41 H 0.000000 42 H 6.513803 0.000000 43 H 6.760539 1.779835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3346835 0.0585054 0.0556705 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0245682888 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.9893907342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-108671.chk" B after Tr= 0.001530 0.000903 -0.001433 Rot= 1.000000 -0.000039 0.000004 -0.000047 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= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 761 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2664 585. Error on total polarization charges = 0.01001 SCF Done: E(RPW6B95D3) = -1756.80603365 A.U. after 11 cycles NFock= 11 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 -0.000154469 0.000021409 0.000100416 2 9 -0.000014094 -0.000044355 0.000029824 3 9 0.000049796 -0.000030543 -0.000077601 4 8 -0.000142347 -0.000179927 0.000121053 5 1 0.000093521 0.000029806 -0.000059504 6 7 0.000113729 -0.000110507 -0.000060762 7 7 0.000059556 0.000034393 0.000022501 8 7 -0.000010697 0.000050054 -0.000083239 9 7 -0.000022459 -0.000036639 -0.000098916 10 7 -0.000026850 0.000010727 0.000057198 11 6 -0.000133148 0.000030748 0.000112423 12 6 -0.000070142 0.000012053 -0.000055373 13 6 -0.000031465 -0.000091904 0.000030635 14 6 -0.000188753 0.000381640 -0.000048557 15 6 0.000024940 -0.000155347 -0.000094656 16 6 0.000082316 0.000116603 0.000012042 17 6 -0.000010924 -0.000001694 -0.000104527 18 6 0.000028654 0.000101741 0.000007684 19 6 0.000032632 -0.000142495 0.000107139 20 6 -0.000007630 0.000111373 -0.000051282 21 6 0.000071214 -0.000141970 0.000069506 22 6 0.000171232 0.000048174 -0.000078539 23 6 0.000127562 0.000037962 -0.000037043 24 6 -0.000081193 -0.000082255 0.000130235 25 6 -0.000005794 0.000028221 0.000015959 26 6 0.000016671 -0.000059457 -0.000043250 27 6 -0.000023737 -0.000002190 0.000098006 28 6 -0.000014918 -0.000028368 0.000017290 29 6 -0.000009328 0.000074056 0.000009951 30 6 0.000030703 -0.000036842 -0.000013403 31 6 0.000059774 -0.000018204 -0.000094566 32 1 -0.000008691 -0.000015133 0.000015382 33 1 0.000021171 0.000044650 -0.000016757 34 1 0.000024761 0.000006190 0.000058453 35 1 0.000003936 -0.000021804 0.000022139 36 1 -0.000062616 -0.000028136 -0.000006367 37 1 -0.000000105 -0.000001795 -0.000014373 38 1 -0.000013140 0.000038955 0.000017184 39 1 0.000005621 0.000011027 -0.000023196 40 1 0.000010190 -0.000026103 -0.000010592 41 1 -0.000004584 0.000001391 0.000015449 42 1 -0.000007954 0.000009300 -0.000008980 43 1 0.000017060 0.000055195 0.000011015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381640 RMS 0.000074811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241471 RMS 0.000051890 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 DE= -1.28D-05 DEPred=-1.36D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 2.5926D-01 7.5550D-02 Trust test= 9.38D-01 RLast= 2.52D-02 DXMaxT set to 1.54D-01 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00353 0.00777 0.01099 0.01202 0.01229 Eigenvalues --- 0.01328 0.01467 0.01629 0.01711 0.01733 Eigenvalues --- 0.01813 0.01843 0.01873 0.02059 0.02088 Eigenvalues --- 0.02121 0.02123 0.02125 0.02184 0.02188 Eigenvalues --- 0.02192 0.02225 0.02225 0.02248 0.02256 Eigenvalues --- 0.02259 0.02259 0.02289 0.02295 0.02356 Eigenvalues --- 0.02369 0.02497 0.02521 0.02550 0.02797 Eigenvalues --- 0.03391 0.04976 0.05511 0.06624 0.06860 Eigenvalues --- 0.08090 0.08348 0.09197 0.11689 0.12593 Eigenvalues --- 0.15762 0.15977 0.15990 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16024 0.16051 Eigenvalues --- 0.16144 0.17303 0.18884 0.22003 0.22043 Eigenvalues --- 0.22724 0.22963 0.23473 0.23502 0.23542 Eigenvalues --- 0.23762 0.24009 0.24406 0.24927 0.24952 Eigenvalues --- 0.24989 0.24996 0.25283 0.25685 0.25868 Eigenvalues --- 0.27860 0.28118 0.28941 0.30891 0.34555 Eigenvalues --- 0.34824 0.34921 0.35429 0.35575 0.35711 Eigenvalues --- 0.35814 0.35880 0.35923 0.35949 0.35992 Eigenvalues --- 0.36037 0.36302 0.36364 0.36387 0.37332 Eigenvalues --- 0.40135 0.41240 0.42146 0.42265 0.42931 Eigenvalues --- 0.43603 0.43765 0.44906 0.46097 0.46155 Eigenvalues --- 0.46847 0.47117 0.47293 0.47358 0.48701 Eigenvalues --- 0.48989 0.50206 0.51844 0.52314 0.52382 Eigenvalues --- 0.53697 0.54190 0.54640 0.56460 0.56991 Eigenvalues --- 0.60457 0.65371 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-6.36881370D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03287 0.12496 -0.07822 -0.13780 0.05819 Iteration 1 RMS(Cart)= 0.00591547 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33859 0.00000 0.00032 0.00001 0.00034 3.33893 R2 3.17035 -0.00005 0.00029 -0.00016 0.00014 3.17049 R3 2.54885 0.00001 -0.00028 0.00006 -0.00022 2.54863 R4 2.60204 -0.00003 -0.00023 -0.00003 -0.00026 2.60177 R5 1.82380 -0.00010 0.00000 -0.00019 -0.00018 1.82362 R6 2.65965 0.00015 0.00047 0.00032 0.00079 2.66045 R7 2.56466 0.00004 0.00004 0.00010 0.00014 2.56480 R8 2.49021 -0.00002 -0.00002 -0.00025 -0.00027 2.48995 R9 2.55379 -0.00005 0.00018 -0.00034 -0.00016 2.55364 R10 2.48902 -0.00004 -0.00006 -0.00006 -0.00011 2.48891 R11 2.53978 0.00003 0.00006 0.00012 0.00019 2.53997 R12 2.71934 0.00004 -0.00006 0.00003 -0.00003 2.71931 R13 2.53270 0.00002 -0.00023 0.00013 -0.00011 2.53259 R14 2.51927 0.00013 0.00002 0.00028 0.00030 2.51957 R15 2.19007 0.00006 0.00001 0.00005 0.00005 2.19013 R16 2.03588 -0.00002 0.00001 -0.00013 -0.00012 2.03576 R17 2.03332 -0.00005 -0.00003 -0.00012 -0.00015 2.03317 R18 2.92106 -0.00002 -0.00008 0.00002 -0.00006 2.92100 R19 2.04695 0.00001 -0.00002 -0.00002 -0.00004 2.04691 R20 2.05601 -0.00002 -0.00004 -0.00007 -0.00011 2.05590 R21 2.94101 -0.00010 0.00018 -0.00055 -0.00037 2.94064 R22 2.78201 0.00002 -0.00008 0.00015 0.00007 2.78208 R23 2.63504 -0.00015 -0.00008 -0.00030 -0.00038 2.63466 R24 2.62789 -0.00002 0.00027 -0.00022 0.00005 2.62794 R25 2.61292 0.00001 0.00005 0.00001 0.00006 2.61298 R26 2.03951 -0.00001 0.00002 -0.00004 -0.00002 2.03949 R27 2.63049 0.00003 0.00033 0.00005 0.00038 2.63086 R28 2.61630 -0.00001 -0.00041 0.00008 -0.00034 2.61596 R29 2.05239 -0.00003 -0.00004 -0.00008 -0.00012 2.05227 R30 2.58146 -0.00013 -0.00034 -0.00022 -0.00057 2.58090 R31 2.60228 0.00003 -0.00017 0.00018 0.00001 2.60229 R32 2.04226 -0.00003 -0.00002 -0.00002 -0.00004 2.04223 R33 2.65174 -0.00004 -0.00019 -0.00008 -0.00027 2.65147 R34 2.03609 -0.00001 -0.00004 -0.00002 -0.00006 2.03603 R35 2.77326 0.00004 0.00005 0.00014 0.00019 2.77345 R36 2.64012 0.00003 0.00002 0.00008 0.00010 2.64022 R37 2.64202 -0.00002 0.00015 -0.00007 0.00009 2.64211 R38 2.61213 0.00005 -0.00014 0.00014 0.00000 2.61214 R39 2.04134 -0.00004 -0.00001 -0.00013 -0.00014 2.04120 R40 2.64066 -0.00001 0.00011 -0.00004 0.00007 2.64073 R41 2.04062 -0.00003 -0.00000 -0.00007 -0.00008 2.04054 R42 2.64219 0.00002 0.00003 0.00004 0.00007 2.64226 R43 2.69867 -0.00004 -0.00009 -0.00011 -0.00020 2.69847 R44 2.61013 0.00001 -0.00013 0.00003 -0.00010 2.61002 R45 2.04097 -0.00003 0.00002 -0.00008 -0.00007 2.04090 R46 2.04032 -0.00001 -0.00004 -0.00003 -0.00007 2.04025 A1 1.55269 0.00008 -0.00041 0.00047 0.00005 1.55275 A2 1.90733 -0.00001 0.00001 -0.00013 -0.00012 1.90720 A3 1.78910 -0.00009 0.00036 -0.00093 -0.00056 1.78854 A4 1.78514 -0.00004 0.00037 -0.00095 -0.00058 1.78457 A5 1.91587 0.00001 -0.00020 0.00043 0.00023 1.91610 A6 2.10734 -0.00010 -0.00008 -0.00049 -0.00057 2.10677 A7 2.25344 0.00008 0.00032 -0.00000 0.00032 2.25376 A8 1.95687 0.00009 -0.00038 0.00068 0.00029 1.95717 A9 2.01017 0.00008 -0.00043 0.00116 0.00073 2.01091 A10 2.15108 -0.00005 0.00022 -0.00058 -0.00036 2.15072 A11 2.12191 -0.00004 0.00020 -0.00058 -0.00038 2.12153 A12 1.92436 0.00003 -0.00010 0.00027 0.00018 1.92454 A13 2.21959 -0.00001 0.00013 -0.00019 -0.00007 2.21952 A14 2.13924 -0.00002 -0.00003 -0.00008 -0.00011 2.13912 A15 1.93027 -0.00002 -0.00008 -0.00001 -0.00010 1.93017 A16 1.87912 -0.00003 0.00004 -0.00052 -0.00048 1.87865 A17 1.91689 0.00005 0.00021 0.00044 0.00066 1.91754 A18 1.92841 -0.00003 -0.00032 -0.00018 -0.00050 1.92790 A19 1.88749 0.00005 0.00020 0.00044 0.00064 1.88813 A20 1.92194 -0.00002 -0.00006 -0.00016 -0.00022 1.92172 A21 1.83162 0.00014 0.00008 0.00003 0.00011 1.83172 A22 1.95204 -0.00001 0.00011 0.00020 0.00031 1.95234 A23 1.95833 -0.00013 -0.00080 0.00019 -0.00061 1.95772 A24 1.92085 -0.00023 0.00010 -0.00094 -0.00084 1.92001 A25 1.95101 -0.00004 0.00021 -0.00038 -0.00017 1.95084 A26 1.85196 0.00024 0.00030 0.00084 0.00115 1.85310 A27 2.09230 -0.00002 -0.00004 0.00046 0.00042 2.09272 A28 2.12522 -0.00000 -0.00010 -0.00056 -0.00066 2.12455 A29 2.06264 0.00002 0.00009 0.00004 0.00013 2.06277 A30 2.06509 0.00005 0.00016 0.00016 0.00032 2.06540 A31 2.14030 -0.00009 -0.00012 -0.00033 -0.00045 2.13984 A32 2.07618 0.00004 -0.00007 0.00021 0.00014 2.07632 A33 2.06203 -0.00003 0.00002 -0.00016 -0.00014 2.06189 A34 2.08837 0.00010 0.00007 0.00035 0.00042 2.08879 A35 2.13185 -0.00007 -0.00004 -0.00028 -0.00032 2.13153 A36 2.08626 -0.00003 -0.00058 0.00006 -0.00052 2.08574 A37 2.05548 -0.00000 0.00037 -0.00016 0.00021 2.05569 A38 2.14055 0.00003 0.00022 0.00006 0.00029 2.14084 A39 2.05529 0.00005 0.00104 -0.00003 0.00101 2.05630 A40 2.03497 0.00000 0.00045 -0.00037 0.00009 2.03506 A41 2.08642 0.00003 0.00026 0.00031 0.00058 2.08700 A42 2.16087 -0.00003 -0.00069 -0.00001 -0.00070 2.16017 A43 2.22638 0.00009 -0.00064 0.00105 0.00040 2.22679 A44 2.04242 -0.00003 0.00046 -0.00063 -0.00017 2.04225 A45 2.01432 -0.00006 0.00019 -0.00042 -0.00023 2.01409 A46 1.96855 -0.00012 0.00046 -0.00075 -0.00029 1.96826 A47 2.19274 0.00012 -0.00047 0.00086 0.00039 2.19313 A48 2.12049 -0.00000 -0.00001 -0.00005 -0.00006 2.12043 A49 1.95278 0.00002 0.00012 -0.00003 0.00009 1.95287 A50 2.10083 -0.00002 -0.00008 -0.00002 -0.00010 2.10073 A51 2.22956 0.00000 -0.00004 0.00004 0.00000 2.22956 A52 1.99386 -0.00007 0.00022 -0.00038 -0.00016 1.99370 A53 2.10119 0.00002 -0.00016 0.00017 0.00001 2.10120 A54 2.18808 0.00005 -0.00006 0.00021 0.00016 2.18824 A55 2.12063 0.00003 -0.00009 0.00019 0.00010 2.12073 A56 2.07898 -0.00003 0.00009 -0.00015 -0.00006 2.07892 A57 2.08358 -0.00000 0.00001 -0.00005 -0.00004 2.08354 A58 2.10332 -0.00000 -0.00001 0.00003 0.00002 2.10335 A59 2.10781 0.00002 0.00002 0.00008 0.00011 2.10792 A60 2.07203 -0.00001 -0.00002 -0.00011 -0.00013 2.07190 A61 2.08859 -0.00002 -0.00000 -0.00007 -0.00007 2.08851 A62 2.09996 0.00000 -0.00005 0.00002 -0.00003 2.09993 A63 2.09463 0.00001 0.00006 0.00005 0.00011 2.09474 A64 2.09883 0.00002 0.00003 0.00007 0.00010 2.09893 A65 2.09156 -0.00001 -0.00002 -0.00006 -0.00008 2.09149 A66 2.09279 -0.00001 -0.00001 -0.00001 -0.00002 2.09277 A67 2.08780 -0.00001 -0.00003 -0.00005 -0.00008 2.08772 A68 2.09395 0.00002 0.00004 0.00007 0.00011 2.09406 A69 2.10144 -0.00000 -0.00001 -0.00002 -0.00003 2.10141 A70 2.10424 0.00002 0.00000 0.00007 0.00008 2.10432 A71 2.07936 0.00000 -0.00001 0.00003 0.00001 2.07937 A72 2.09959 -0.00002 0.00001 -0.00010 -0.00009 2.09950 A73 3.14212 -0.00002 -0.00089 0.00068 -0.00021 3.14191 A74 3.14166 -0.00003 -0.00014 -0.00097 -0.00111 3.14056 D1 -0.00416 -0.00006 0.00106 -0.00344 -0.00238 -0.00654 D2 3.08094 -0.00003 0.00061 -0.00225 -0.00164 3.07930 D3 0.00053 0.00005 -0.00109 0.00326 0.00217 0.00270 D4 3.13599 0.00001 -0.00045 0.00083 0.00038 3.13637 D5 -2.85167 0.00009 0.00011 0.00325 0.00336 -2.84831 D6 -0.76948 -0.00010 0.00034 0.00224 0.00258 -0.76690 D7 1.30939 0.00012 0.00026 0.00359 0.00384 1.31323 D8 0.00228 0.00007 0.00104 0.00044 0.00148 0.00376 D9 3.13662 0.00001 -0.00031 0.00066 0.00036 3.13698 D10 -0.01060 -0.00005 -0.00051 -0.00056 -0.00107 -0.01167 D11 3.13313 -0.00001 -0.00022 0.00021 -0.00001 3.13312 D12 -0.01300 0.00002 0.00071 -0.00023 0.00048 -0.01253 D13 -3.04268 0.00002 0.00036 0.00023 0.00059 -3.04209 D14 0.00665 -0.00006 -0.00110 -0.00013 -0.00123 0.00542 D15 -3.12783 0.00000 0.00022 -0.00036 -0.00013 -3.12796 D16 0.01562 0.00002 -0.00012 0.00054 0.00042 0.01603 D17 -3.12800 -0.00002 -0.00040 -0.00019 -0.00059 -3.12859 D18 3.03318 0.00001 0.00022 -0.00001 0.00022 3.03340 D19 -0.11043 -0.00003 -0.00006 -0.00073 -0.00079 -0.11123 D20 1.76143 -0.00007 -0.00034 -0.00127 -0.00161 1.75982 D21 -0.34703 0.00000 0.00008 -0.00071 -0.00063 -0.34767 D22 -2.43982 0.00002 0.00000 -0.00046 -0.00046 -2.44027 D23 -1.24429 -0.00007 -0.00071 -0.00073 -0.00144 -1.24574 D24 2.93043 0.00000 -0.00030 -0.00017 -0.00047 2.92996 D25 0.83765 0.00002 -0.00038 0.00008 -0.00029 0.83735 D26 0.00677 0.00004 -0.00072 0.00264 0.00191 0.00868 D27 -3.08097 0.00002 -0.00027 0.00146 0.00119 -3.07978 D28 -0.00646 -0.00000 -0.00012 -0.00012 -0.00024 -0.00670 D29 -3.13766 -0.00002 0.00011 -0.00080 -0.00069 -3.13834 D30 1.20921 0.00009 0.00535 0.00071 0.00605 1.21527 D31 -0.89375 0.00013 0.00512 0.00095 0.00607 -0.88768 D32 -2.94706 -0.00000 0.00454 0.00074 0.00528 -2.94178 D33 -2.99508 0.00001 0.00514 -0.00007 0.00508 -2.99001 D34 1.18514 0.00006 0.00491 0.00018 0.00509 1.19023 D35 -0.86817 -0.00008 0.00434 -0.00003 0.00431 -0.86387 D36 -0.89040 0.00001 0.00500 -0.00010 0.00490 -0.88549 D37 -2.99336 0.00005 0.00477 0.00015 0.00492 -2.98844 D38 1.23651 -0.00008 0.00420 -0.00006 0.00414 1.24065 D39 -0.06588 0.00002 -0.00147 0.00076 -0.00071 -0.06659 D40 -3.12241 0.00006 -0.00081 0.00173 0.00092 -3.12150 D41 1.96285 0.00005 -0.00124 0.00032 -0.00092 1.96194 D42 -1.09368 0.00009 -0.00059 0.00130 0.00071 -1.09297 D43 -2.20658 0.00003 -0.00074 -0.00015 -0.00090 -2.20748 D44 1.02007 0.00006 -0.00009 0.00082 0.00073 1.02080 D45 0.09899 0.00003 0.00001 0.00235 0.00237 0.10136 D46 -3.03059 0.00002 -0.00021 0.00201 0.00180 -3.02879 D47 -1.95327 -0.00004 0.00031 0.00244 0.00275 -1.95052 D48 1.20033 -0.00005 0.00009 0.00210 0.00219 1.20252 D49 2.23570 0.00010 -0.00013 0.00327 0.00314 2.23884 D50 -0.89388 0.00009 -0.00035 0.00293 0.00258 -0.89130 D51 -3.08718 0.00001 0.00017 0.00056 0.00073 -3.08645 D52 -0.00748 0.00003 -0.00042 0.00125 0.00083 -0.00665 D53 -0.02763 -0.00003 -0.00046 -0.00041 -0.00088 -0.02850 D54 3.05207 -0.00000 -0.00106 0.00028 -0.00078 3.05129 D55 0.04059 0.00005 -0.00083 0.00138 0.00055 0.04114 D56 3.13575 0.00000 -0.00031 -0.00013 -0.00044 3.13531 D57 -3.01733 0.00009 -0.00019 0.00232 0.00213 -3.01520 D58 0.07783 0.00003 0.00034 0.00081 0.00114 0.07897 D59 3.13538 0.00003 -0.00076 0.00179 0.00102 3.13640 D60 -0.05299 0.00000 0.00022 -0.00016 0.00006 -0.05293 D61 0.05335 0.00001 -0.00019 0.00114 0.00095 0.05431 D62 -3.13501 -0.00001 0.00079 -0.00081 -0.00001 -3.13503 D63 -3.10102 -0.00001 0.00110 -0.00159 -0.00048 -3.10150 D64 0.08493 -0.00001 0.00066 -0.00069 -0.00002 0.08491 D65 0.08803 0.00001 0.00010 0.00041 0.00051 0.08854 D66 -3.00920 0.00002 -0.00033 0.00131 0.00097 -3.00823 D67 -0.03878 -0.00001 -0.00022 -0.00006 -0.00028 -0.03906 D68 3.05620 -0.00002 0.00024 -0.00101 -0.00077 3.05543 D69 3.05013 -0.00007 0.00055 -0.00213 -0.00158 3.04855 D70 -0.04374 -0.00001 0.00001 -0.00056 -0.00055 -0.04429 D71 0.09170 -0.00004 -0.00038 -0.00155 -0.00193 0.08977 D72 -3.11098 -0.00002 -0.00086 -0.00027 -0.00113 -3.11211 D73 -3.06173 -0.00004 -0.00016 -0.00121 -0.00138 -3.06311 D74 0.01877 -0.00001 -0.00064 0.00006 -0.00058 0.01819 D75 0.00325 -0.00004 0.00095 -0.00256 -0.00162 0.00163 D76 3.13384 -0.00003 0.00070 -0.00185 -0.00115 3.13269 D77 -3.13166 0.00000 0.00025 0.00008 0.00034 -3.13132 D78 -0.00106 0.00001 0.00000 0.00080 0.00081 -0.00026 D79 -3.07008 -0.00001 -0.00038 -0.00094 -0.00132 -3.07140 D80 0.07219 -0.00001 -0.00036 -0.00096 -0.00132 0.07088 D81 0.08314 -0.00002 -0.00013 -0.00169 -0.00182 0.08132 D82 -3.05777 -0.00002 -0.00010 -0.00171 -0.00181 -3.05959 D83 -3.13850 0.00000 -0.00002 0.00007 0.00005 -3.13845 D84 0.00909 -0.00000 -0.00001 -0.00011 -0.00013 0.00896 D85 0.00241 0.00000 -0.00004 0.00009 0.00004 0.00245 D86 -3.13319 -0.00000 -0.00004 -0.00009 -0.00013 -3.13332 D87 3.13869 0.00000 0.00002 -0.00006 -0.00003 3.13866 D88 -0.00141 0.00000 -0.00003 0.00006 0.00003 -0.00138 D89 -0.00223 -0.00000 0.00005 -0.00008 -0.00003 -0.00226 D90 3.14085 0.00000 -0.00001 0.00004 0.00003 3.14088 D91 -0.00081 -0.00000 0.00001 -0.00004 -0.00003 -0.00083 D92 -3.14066 -0.00000 0.00001 -0.00008 -0.00007 -3.14073 D93 3.13492 0.00000 0.00000 0.00014 0.00014 3.13506 D94 -0.00493 0.00000 0.00001 0.00009 0.00010 -0.00483 D95 -0.00100 0.00000 0.00002 -0.00002 -0.00001 -0.00101 D96 3.14107 0.00000 -0.00001 -0.00000 -0.00001 3.14106 D97 3.13885 0.00000 0.00002 0.00002 0.00004 3.13889 D98 -0.00226 0.00000 -0.00001 0.00004 0.00003 -0.00223 D99 0.00118 0.00000 -0.00002 0.00003 0.00002 0.00120 D100 -3.14133 0.00000 -0.00001 0.00002 0.00001 -3.14132 D101 -3.14089 -0.00000 0.00001 0.00001 0.00002 -3.14087 D102 -0.00022 -0.00000 0.00002 -0.00000 0.00002 -0.00020 D103 0.00045 0.00000 -0.00002 0.00002 0.00000 0.00045 D104 3.14054 -0.00000 0.00004 -0.00011 -0.00006 3.14048 D105 -3.14022 0.00000 -0.00003 0.00003 0.00001 -3.14021 D106 -0.00013 -0.00000 0.00003 -0.00009 -0.00006 -0.00019 Item Value Threshold Converged? Maximum Force 0.000241 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.032702 0.000006 NO RMS Displacement 0.005917 0.000004 NO Predicted change in Energy=-3.159984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230435 5.340614 7.762723 2 9 0 -0.205420 7.372382 1.426878 3 9 0 3.007930 10.094835 4.849376 4 8 0 2.758109 5.894144 5.088826 5 1 0 1.814400 5.705077 5.018662 6 7 0 4.873442 6.229697 1.523865 7 7 0 4.824070 8.233284 2.564598 8 7 0 4.704270 7.227555 3.459158 9 7 0 1.903652 7.715087 8.765848 10 7 0 -0.139019 9.174731 15.920925 11 6 0 4.926040 7.582247 1.424231 12 6 0 4.724036 6.045354 2.819945 13 6 0 4.443087 7.505451 4.846698 14 6 0 2.948112 7.286575 5.172905 15 6 0 2.061955 8.055086 4.150349 16 6 0 1.274127 7.347457 3.243495 17 6 0 0.550532 8.061264 2.306032 18 6 0 0.538498 9.453217 2.283152 19 6 0 1.351869 10.156446 3.155050 20 6 0 2.105052 9.440797 4.041527 21 6 0 2.595592 7.816194 6.500555 22 6 0 2.234117 7.101799 7.620957 23 6 0 1.791002 5.501599 9.373881 24 6 0 1.659465 6.847406 9.748289 25 6 0 1.276834 7.324728 11.082357 26 6 0 1.096360 6.441622 12.149860 27 6 0 0.732229 6.913349 13.397092 28 6 0 0.544572 8.284582 13.590139 29 6 0 0.724882 9.176734 12.528735 30 6 0 1.088532 8.695022 11.286427 31 6 0 0.167750 8.775802 14.876918 32 1 0 5.049969 8.100823 0.488147 33 1 0 4.630597 5.106155 3.336425 34 1 0 1.251872 6.268943 3.210352 35 1 0 -0.150143 9.942337 1.600540 36 1 0 2.608955 8.890195 6.619951 37 1 0 1.637339 4.628593 9.986319 38 1 0 1.243295 5.379492 12.019385 39 1 0 0.594373 6.228076 14.220123 40 1 0 0.578902 10.235637 12.683040 41 1 0 1.229665 9.374045 10.458984 42 1 0 4.724807 8.534438 5.034030 43 1 0 5.028861 6.837133 5.474248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085507 0.000000 3 F 5.629806 5.426865 0.000000 4 O 2.781108 4.937364 4.214920 0.000000 5 H 2.799248 4.445278 4.552268 0.965016 0.000000 6 N 6.833689 5.206724 5.429406 4.158867 4.674032 7 N 6.489606 5.227938 3.461783 4.013913 4.633830 8 N 5.310469 5.315657 3.609927 2.867289 3.619578 9 N 2.598301 7.643698 4.713956 4.191231 4.253176 10 N 9.320462 14.605830 11.546821 11.682892 11.606622 11 C 7.243458 5.135751 4.660886 4.580270 5.111360 12 C 5.580839 5.291614 4.843750 3.005920 3.662804 13 C 4.252711 5.772477 2.960505 2.343947 3.190754 14 C 3.317979 4.897433 2.827468 1.407847 1.951982 15 C 4.521725 3.608930 2.354587 2.456632 2.517498 16 C 5.036405 2.343028 3.623950 2.778411 2.478009 17 C 6.324515 1.348679 4.079560 4.160979 3.808851 18 C 7.057043 2.369915 3.618739 5.046333 4.812431 19 C 6.722705 3.628050 2.370036 4.887148 4.847852 20 C 5.538458 4.056232 1.376798 3.755272 3.872322 21 C 2.802661 5.812473 2.844050 2.390327 2.695010 22 C 1.766885 6.662671 4.151953 2.853890 2.983108 23 C 1.677750 8.404784 6.561241 4.410338 4.360032 24 C 2.557127 8.543962 6.030216 4.881222 4.868089 25 C 3.983219 9.768707 7.037062 6.337441 6.299257 26 C 4.663187 10.841738 8.384338 7.274568 7.205002 27 C 6.038562 12.015654 9.400219 8.612215 8.533997 28 C 6.742985 12.220455 9.259918 9.104189 9.040825 29 C 6.300585 11.285938 8.063980 8.382223 8.345097 30 C 4.997247 10.031670 6.861428 7.003047 6.982229 31 C 8.164984 13.528209 10.505145 10.527139 10.455908 32 H 8.275747 5.388039 5.212132 5.593595 6.060864 33 H 5.040622 5.671792 5.459762 2.682918 3.334606 34 H 4.747995 2.553833 4.517476 2.436778 1.975947 35 H 8.050808 2.576409 4.533389 6.083907 5.787690 36 H 3.748164 6.098564 2.178365 3.367924 3.652454 37 H 2.408966 9.175412 7.625386 5.181041 5.086038 38 H 4.369797 10.875275 8.761132 7.112817 7.031521 39 H 6.720290 12.869197 10.420556 9.390093 9.296713 40 H 7.134306 11.641073 8.202822 9.014964 8.988610 41 H 4.953779 9.361895 5.928699 6.579092 6.587894 42 H 4.885506 6.218446 2.327360 3.292728 4.059063 43 H 3.912528 6.638177 3.884231 2.488793 3.438295 6 7 8 9 10 6 N 0.000000 7 N 2.258302 0.000000 8 N 2.183964 1.351326 0.000000 9 N 7.966954 6.874072 6.020142 0.000000 10 N 15.526536 14.279707 13.510906 7.582756 0.000000 11 C 1.357235 1.317074 2.077478 7.940517 15.438424 12 C 1.317622 2.205051 1.344092 6.789429 14.320544 13 C 3.585244 2.425462 1.438996 4.674657 12.100442 14 C 4.259035 3.349438 2.454486 3.766133 11.340875 15 C 4.258512 3.189927 2.853837 4.630712 12.026818 16 C 4.142654 3.721248 3.439008 5.570264 12.886161 17 C 4.759619 4.284807 4.390708 6.609084 13.677741 18 C 5.455212 4.464703 4.867260 6.849094 13.657431 19 C 5.521014 4.012899 4.462004 6.143756 12.890076 20 C 4.930900 3.321516 3.463168 5.033671 12.092425 21 C 5.698510 4.542227 3.747414 2.370772 9.902883 22 C 6.700831 5.792658 4.841286 1.340188 8.877966 23 C 8.464887 7.939014 6.815424 2.298244 7.751172 24 C 8.851687 7.971248 6.997751 1.333300 6.837574 25 C 10.271293 9.271493 8.358823 2.431357 5.370185 26 C 11.279319 10.439498 9.442616 3.704723 4.818400 27 C 12.593274 11.654540 10.706931 4.843907 3.498950 28 C 12.982936 11.827057 11.002598 5.044324 2.586933 29 C 12.124469 10.815612 10.094160 4.205381 3.500469 30 C 10.756905 9.499355 8.746037 2.824537 4.818254 31 C 14.385070 13.174554 12.383147 6.440781 1.158965 32 H 2.145923 2.092899 3.115929 8.863884 16.317154 33 H 2.146322 3.226777 2.126224 6.612215 14.059594 34 H 3.995190 4.127497 3.591642 5.777515 13.112469 35 H 6.247077 5.347248 5.864284 7.779483 14.340947 36 H 6.178693 4.667350 4.140692 2.546214 9.702599 37 H 9.200491 8.844829 7.665801 3.329703 7.683903 38 H 11.138077 10.505192 9.416537 4.059135 5.615750 39 H 13.397963 12.560353 11.562378 5.802976 3.480427 40 H 12.610226 11.154090 10.542638 4.842781 3.482073 41 H 10.148911 8.748852 8.104188 2.464368 5.634343 42 H 4.201808 2.489707 2.046604 4.749391 11.941158 43 H 3.999833 3.233765 2.078070 4.623026 11.887153 11 12 13 14 15 11 C 0.000000 12 C 2.085873 0.000000 13 C 3.457227 2.513672 0.000000 14 C 4.248785 3.198587 1.545725 0.000000 15 C 3.982245 3.591055 2.541021 1.556119 0.000000 16 C 4.086724 3.711704 3.554930 2.555105 1.394201 17 C 4.489109 4.663276 4.681441 3.816739 2.384522 18 C 4.846524 5.424059 5.060768 4.341803 2.786057 19 C 4.732539 5.327747 4.409656 3.854333 2.431163 20 C 4.273455 4.458742 3.140107 2.575158 1.390645 21 C 5.590597 4.605761 2.499007 1.472216 2.421839 22 C 6.773234 5.510490 3.569174 2.556735 3.603265 23 C 8.795140 7.200864 5.616437 4.708848 5.820567 24 C 8.972204 7.618191 5.675136 4.773638 5.740856 25 C 10.327750 9.043642 6.995803 6.141356 7.014455 26 C 11.445811 10.018202 8.103609 7.267794 8.217531 27 C 12.703735 11.338606 9.339716 8.525649 9.411376 28 C 12.949897 11.767716 9.604854 8.810383 9.563721 29 C 11.979237 10.957161 8.696662 7.913513 8.558225 30 C 10.640848 9.587437 7.357869 6.543464 7.230538 31 C 14.319242 13.175193 10.977141 10.203729 10.916352 32 H 1.077280 3.125455 4.440691 5.198823 4.726737 33 H 3.142420 1.075908 2.841251 3.310233 3.994570 34 H 4.291212 3.501190 3.793472 2.786471 2.174888 35 H 5.600780 6.358541 6.129740 5.423472 3.867379 36 H 5.837389 5.196801 2.902754 2.186451 2.663748 37 H 9.635817 7.930437 6.524128 5.652606 6.780834 38 H 11.431186 9.858429 8.136695 7.308738 8.351691 39 H 13.576891 12.126482 10.213001 9.408117 10.338865 40 H 12.357138 11.490050 9.153911 8.409057 8.930905 41 H 9.924741 9.035803 6.731678 5.937443 6.498557 42 H 3.738691 3.331324 1.083178 2.175567 2.846305 43 H 4.119272 2.786603 1.087934 2.149958 3.469675 16 17 18 19 20 16 C 0.000000 17 C 1.382731 0.000000 18 C 2.428504 1.392193 0.000000 19 C 2.811456 2.398491 1.384308 0.000000 20 C 2.389428 2.707690 2.355022 1.365752 0.000000 21 C 3.546044 4.672938 4.969705 4.268023 2.987772 22 C 4.488219 5.657160 6.074245 5.482112 4.277837 23 C 6.423083 7.618736 8.213555 7.780379 6.637010 24 C 6.535357 7.621704 7.985931 7.383438 6.284215 25 C 7.838896 8.837074 9.083040 8.418221 7.398444 26 C 8.954076 9.991102 10.331158 9.735081 8.703882 27 C 10.177310 11.151786 11.402110 10.761090 9.787708 28 C 10.414581 11.286318 11.367220 10.632341 9.744122 29 C 9.479642 10.284859 10.251007 9.445576 8.602749 30 C 8.157153 9.018791 9.051870 8.265857 7.353779 31 C 11.772884 12.596995 12.617420 11.862146 11.027287 32 H 4.734605 4.852959 5.040276 5.001390 4.805682 33 H 4.037074 5.142112 6.062311 6.023985 5.066031 34 H 1.079253 2.126521 3.392375 3.889182 3.388130 35 H 3.385446 2.127698 1.086013 2.172185 3.360932 36 H 3.944904 4.851199 4.838555 3.897331 2.684279 37 H 7.279411 8.482405 9.155503 8.792320 7.662677 38 H 8.993892 10.100547 10.577628 10.070129 8.993500 39 H 11.054477 12.054380 12.365110 11.766126 10.779960 40 H 9.895955 10.602405 10.429356 9.559620 8.811166 41 H 7.494820 8.285846 8.205377 7.346736 6.477230 42 H 4.064743 5.009036 5.092805 4.187861 2.944430 43 H 4.397126 5.620633 6.098389 5.469623 4.168982 21 22 23 24 25 21 C 0.000000 22 C 1.377072 0.000000 23 C 3.776337 2.414484 0.000000 24 C 3.516058 2.218216 1.403097 0.000000 25 C 4.793076 3.598246 2.550894 1.467644 0.000000 26 C 6.004315 4.716066 3.012014 2.499858 1.397143 27 C 7.200659 5.971174 4.393207 3.765352 2.413260 28 C 7.395152 6.315431 5.203404 4.250679 2.783253 29 C 6.456748 5.537999 4.959470 3.745677 2.413833 30 C 5.093932 4.157691 3.788040 2.470934 1.398144 31 C 8.773753 7.727945 6.605965 5.678623 4.211221 32 H 6.500309 7.733308 9.814943 9.940664 11.272806 33 H 4.636515 5.299333 6.683603 7.278158 8.727500 34 H 3.876210 4.594768 6.234466 6.576121 7.942529 35 H 6.005804 7.070981 9.160405 8.901634 9.939467 36 H 1.080700 2.083477 4.442495 3.854999 4.913075 37 H 4.819710 3.473878 1.077419 2.231654 2.932645 38 H 6.182533 4.826410 2.704364 2.736027 2.159419 39 H 8.131343 6.855738 5.044378 4.638458 3.393225 40 H 6.938578 6.179430 5.901766 4.610909 3.394508 41 H 4.467866 3.771793 4.060590 2.659647 2.142550 42 H 2.683304 3.866288 6.053068 5.870829 7.066412 43 H 2.816498 3.533979 5.241614 5.442459 6.765083 26 27 28 29 30 26 C 0.000000 27 C 1.382283 0.000000 28 C 2.403201 1.397413 0.000000 29 C 2.786105 2.424254 1.398222 0.000000 30 C 2.413169 2.784998 2.402382 1.381165 0.000000 31 C 3.707771 2.444842 1.427968 2.446448 3.707559 32 H 12.424955 13.663595 13.856210 12.838992 11.517331 33 H 9.589105 10.939847 11.486368 10.785304 9.414283 34 H 8.942527 10.220321 10.597313 9.775747 8.434188 35 H 11.184673 12.211142 12.123583 10.989871 9.844111 36 H 6.234047 7.304770 7.294653 6.208507 4.911800 37 H 2.874133 4.203892 5.248611 5.289806 4.304337 38 H 1.080155 2.124144 3.375653 3.866167 3.399105 39 H 2.140931 1.079808 2.151414 3.401825 3.864788 40 H 3.866083 3.401614 2.151888 1.079998 2.140968 41 H 3.387615 3.864576 3.385323 2.139534 1.079654 42 H 8.257151 9.407944 9.525953 8.519539 7.234691 43 H 7.757885 9.013230 9.384649 8.588583 7.263565 31 32 33 34 35 31 C 0.000000 32 H 15.209484 0.000000 33 H 12.906057 4.154106 0.000000 34 H 11.982004 5.019136 3.575437 0.000000 35 H 13.331320 5.627589 7.018364 4.248643 0.000000 36 H 8.611044 6.646855 5.402549 4.509767 5.823583 37 H 6.578526 10.673224 7.308129 6.982339 10.087232 38 H 4.566971 12.444511 9.324286 8.853827 11.459213 39 H 2.665389 14.557702 11.662105 11.029462 13.175884 40 H 2.667071 13.162951 11.405570 10.291713 11.110325 41 H 4.582979 10.753298 8.972852 7.885735 8.983254 42 H 10.849307 4.578079 3.826731 4.529851 6.126677 43 H 10.760997 5.143788 2.779422 4.440012 7.174258 36 37 38 39 40 36 H 0.000000 37 H 5.517040 0.000000 38 H 6.583612 2.202834 0.000000 39 H 8.301086 4.644483 2.446312 0.000000 40 H 6.533940 6.311223 4.946110 4.292251 0.000000 41 H 4.107886 4.786328 4.288531 4.944379 2.472298 42 H 2.668059 7.022340 8.418420 10.332671 8.865097 43 H 3.373965 6.061259 7.700262 9.824763 9.127904 41 42 43 41 H 0.000000 42 H 6.507771 0.000000 43 H 6.761465 1.779630 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3352890 0.0584645 0.0556559 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.2286933032 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1935026298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-108671.chk" B after Tr= -0.000073 -0.000796 0.000562 Rot= 1.000000 0.000026 0.000018 0.000019 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= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2516 1423. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3179 984. Error on total polarization charges = 0.01001 SCF Done: E(RPW6B95D3) = -1756.80603523 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 0.000041042 0.000074963 0.000055298 2 9 -0.000021026 -0.000031235 -0.000055883 3 9 -0.000025938 0.000017389 -0.000022958 4 8 -0.000001945 0.000014348 0.000005799 5 1 0.000007529 0.000019448 0.000008720 6 7 -0.000081587 0.000124438 -0.000052948 7 7 -0.000035101 -0.000209744 -0.000091610 8 7 0.000080205 -0.000091191 0.000120738 9 7 0.000034001 0.000008356 0.000052848 10 7 0.000027685 0.000002185 0.000011782 11 6 0.000098948 0.000144752 -0.000246070 12 6 -0.000001417 0.000043955 0.000220617 13 6 -0.000017454 0.000008003 0.000009505 14 6 -0.000184059 0.000054286 0.000049968 15 6 0.000106224 -0.000039735 0.000013200 16 6 0.000034990 0.000032709 -0.000000663 17 6 -0.000024281 0.000140872 0.000019318 18 6 -0.000007299 -0.000139125 0.000019701 19 6 -0.000000972 0.000081173 0.000031633 20 6 0.000005744 -0.000051162 -0.000019976 21 6 0.000009748 -0.000085099 -0.000009846 22 6 -0.000014189 -0.000079602 -0.000059532 23 6 -0.000040713 -0.000011498 -0.000118650 24 6 0.000000946 0.000039708 0.000076198 25 6 0.000007584 0.000028278 -0.000009122 26 6 0.000010310 0.000005130 -0.000073607 27 6 -0.000011723 0.000060677 0.000042920 28 6 0.000032933 -0.000037397 -0.000015171 29 6 -0.000013517 0.000010818 0.000052015 30 6 0.000033470 -0.000088158 -0.000048977 31 6 -0.000050175 0.000007418 0.000012424 32 1 0.000004587 0.000005104 -0.000041523 33 1 -0.000003912 -0.000016322 0.000035641 34 1 -0.000014559 -0.000006122 0.000033233 35 1 -0.000001340 -0.000002366 -0.000016138 36 1 -0.000023371 -0.000006821 0.000016155 37 1 0.000001948 -0.000020332 0.000003724 38 1 -0.000002355 -0.000012869 -0.000008585 39 1 0.000001431 0.000002535 0.000003461 40 1 0.000005600 -0.000005713 0.000004804 41 1 0.000004306 0.000008461 -0.000010282 42 1 0.000036110 0.000007928 -0.000013761 43 1 -0.000008411 -0.000008446 0.000015599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246070 RMS 0.000059690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219639 RMS 0.000045590 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 DE= -1.59D-06 DEPred=-3.16D-06 R= 5.02D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 2.5926D-01 5.9577D-02 Trust test= 5.02D-01 RLast= 1.99D-02 DXMaxT set to 1.54D-01 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00426 0.00653 0.01066 0.01205 0.01234 Eigenvalues --- 0.01340 0.01476 0.01628 0.01705 0.01743 Eigenvalues --- 0.01834 0.01844 0.01891 0.02056 0.02105 Eigenvalues --- 0.02122 0.02125 0.02137 0.02184 0.02190 Eigenvalues --- 0.02193 0.02223 0.02225 0.02232 0.02255 Eigenvalues --- 0.02257 0.02259 0.02278 0.02292 0.02357 Eigenvalues --- 0.02389 0.02502 0.02531 0.02552 0.02943 Eigenvalues --- 0.03443 0.05427 0.05518 0.06343 0.06902 Eigenvalues --- 0.08076 0.08321 0.09193 0.11385 0.12697 Eigenvalues --- 0.15821 0.15949 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16008 0.16027 0.16066 Eigenvalues --- 0.16218 0.17306 0.18798 0.22014 0.22039 Eigenvalues --- 0.22732 0.22962 0.23391 0.23520 0.23592 Eigenvalues --- 0.23757 0.24007 0.24875 0.24949 0.24951 Eigenvalues --- 0.24996 0.25124 0.25522 0.25734 0.25860 Eigenvalues --- 0.27802 0.28140 0.28921 0.33292 0.34312 Eigenvalues --- 0.34877 0.34980 0.35437 0.35615 0.35722 Eigenvalues --- 0.35832 0.35880 0.35936 0.35957 0.36015 Eigenvalues --- 0.36157 0.36304 0.36374 0.36921 0.37363 Eigenvalues --- 0.40392 0.41310 0.42141 0.42296 0.42935 Eigenvalues --- 0.43550 0.44359 0.44856 0.46092 0.46273 Eigenvalues --- 0.46856 0.47068 0.47265 0.47441 0.48946 Eigenvalues --- 0.49006 0.50004 0.52016 0.52233 0.52573 Eigenvalues --- 0.53670 0.54203 0.54642 0.56499 0.57061 Eigenvalues --- 0.60746 0.68680 1.28711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.39472750D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86845 0.37356 -0.23215 0.00051 0.01553 RFO-DIIS coefs: -0.02590 Iteration 1 RMS(Cart)= 0.00386760 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33893 -0.00007 0.00009 -0.00020 -0.00011 3.33882 R2 3.17049 -0.00007 0.00006 -0.00027 -0.00021 3.17028 R3 2.54863 0.00006 -0.00005 0.00012 0.00007 2.54870 R4 2.60177 -0.00002 -0.00002 0.00014 0.00013 2.60190 R5 1.82362 -0.00001 -0.00001 -0.00003 -0.00004 1.82358 R6 2.66045 -0.00003 0.00012 -0.00004 0.00008 2.66053 R7 2.56480 -0.00001 0.00003 -0.00003 0.00001 2.56481 R8 2.48995 0.00022 -0.00015 0.00032 0.00017 2.49011 R9 2.55364 0.00012 -0.00010 0.00019 0.00009 2.55373 R10 2.48891 0.00003 -0.00002 0.00003 0.00001 2.48892 R11 2.53997 -0.00013 0.00007 -0.00018 -0.00011 2.53986 R12 2.71931 0.00006 -0.00006 0.00015 0.00009 2.71939 R13 2.53259 0.00004 -0.00003 0.00012 0.00010 2.53268 R14 2.51957 -0.00000 0.00002 -0.00006 -0.00005 2.51952 R15 2.19013 0.00000 0.00000 0.00000 0.00001 2.19014 R16 2.03576 0.00004 -0.00005 0.00009 0.00005 2.03581 R17 2.03317 0.00003 -0.00001 0.00003 0.00002 2.03319 R18 2.92100 0.00009 0.00004 0.00016 0.00021 2.92120 R19 2.04691 0.00002 -0.00003 0.00005 0.00002 2.04693 R20 2.05590 0.00001 -0.00003 0.00004 0.00001 2.05591 R21 2.94064 -0.00004 0.00011 -0.00048 -0.00037 2.94027 R22 2.78208 -0.00006 0.00004 -0.00005 -0.00001 2.78207 R23 2.63466 -0.00002 -0.00002 -0.00006 -0.00008 2.63458 R24 2.62794 0.00001 0.00010 -0.00011 -0.00000 2.62794 R25 2.61298 0.00002 -0.00000 0.00004 0.00004 2.61302 R26 2.03949 0.00001 0.00000 0.00001 0.00001 2.03951 R27 2.63086 -0.00011 0.00007 -0.00022 -0.00015 2.63071 R28 2.61596 0.00004 -0.00007 0.00019 0.00012 2.61608 R29 2.05227 0.00001 -0.00001 0.00002 0.00001 2.05227 R30 2.58090 0.00003 -0.00007 0.00007 -0.00001 2.58089 R31 2.60229 -0.00004 -0.00002 -0.00011 -0.00014 2.60215 R32 2.04223 -0.00001 -0.00002 0.00001 -0.00001 2.04221 R33 2.65147 0.00003 -0.00003 0.00014 0.00011 2.65158 R34 2.03603 0.00002 -0.00002 0.00004 0.00003 2.03605 R35 2.77345 -0.00005 0.00004 -0.00010 -0.00005 2.77339 R36 2.64022 -0.00003 0.00002 -0.00005 -0.00003 2.64018 R37 2.64211 -0.00006 0.00004 -0.00011 -0.00007 2.64204 R38 2.61214 0.00006 -0.00003 0.00012 0.00009 2.61222 R39 2.04120 0.00001 -0.00002 0.00001 -0.00000 2.04120 R40 2.64073 -0.00004 0.00003 -0.00008 -0.00005 2.64068 R41 2.04054 0.00000 -0.00001 -0.00001 -0.00001 2.04053 R42 2.64226 -0.00001 0.00001 -0.00001 -0.00000 2.64225 R43 2.69847 0.00003 -0.00003 0.00006 0.00002 2.69849 R44 2.61002 0.00006 -0.00004 0.00010 0.00006 2.61008 R45 2.04090 -0.00000 -0.00000 -0.00002 -0.00002 2.04088 R46 2.04025 0.00001 -0.00002 0.00003 0.00002 2.04027 A1 1.55275 0.00001 -0.00004 0.00008 0.00005 1.55279 A2 1.90720 -0.00003 -0.00000 -0.00017 -0.00018 1.90703 A3 1.78854 0.00012 -0.00027 0.00051 0.00025 1.78878 A4 1.78457 0.00021 -0.00039 0.00081 0.00042 1.78499 A5 1.91610 -0.00010 0.00021 -0.00044 -0.00023 1.91587 A6 2.10677 0.00016 -0.00012 0.00037 0.00025 2.10702 A7 2.25376 -0.00007 -0.00009 0.00005 -0.00005 2.25371 A8 1.95717 -0.00002 -0.00001 0.00005 0.00004 1.95721 A9 2.01091 -0.00022 0.00041 -0.00085 -0.00043 2.01047 A10 2.15072 0.00009 -0.00017 0.00034 0.00016 2.15088 A11 2.12153 0.00012 -0.00023 0.00050 0.00027 2.12180 A12 1.92454 -0.00001 0.00003 -0.00003 0.00000 1.92454 A13 2.21952 0.00003 -0.00006 0.00014 0.00008 2.21960 A14 2.13912 -0.00002 0.00003 -0.00011 -0.00009 2.13904 A15 1.93017 0.00002 -0.00002 0.00005 0.00004 1.93021 A16 1.87865 -0.00000 0.00022 -0.00022 0.00000 1.87865 A17 1.91754 -0.00002 -0.00025 0.00019 -0.00006 1.91748 A18 1.92790 0.00004 0.00019 -0.00003 0.00016 1.92806 A19 1.88813 -0.00004 -0.00014 0.00005 -0.00009 1.88804 A20 1.92172 -0.00000 -0.00001 -0.00005 -0.00005 1.92167 A21 1.83172 0.00000 -0.00021 0.00008 -0.00012 1.83160 A22 1.95234 -0.00002 -0.00005 0.00002 -0.00003 1.95231 A23 1.95772 -0.00006 -0.00015 -0.00056 -0.00072 1.95701 A24 1.92001 -0.00000 0.00028 -0.00026 0.00002 1.92003 A25 1.95084 0.00000 0.00009 -0.00012 -0.00003 1.95081 A26 1.85310 0.00008 0.00005 0.00081 0.00086 1.85396 A27 2.09272 -0.00008 -0.00005 0.00002 -0.00003 2.09269 A28 2.12455 0.00012 0.00007 0.00012 0.00019 2.12475 A29 2.06277 -0.00004 -0.00002 -0.00013 -0.00015 2.06262 A30 2.06540 0.00004 0.00006 0.00002 0.00008 2.06548 A31 2.13984 -0.00004 -0.00002 -0.00010 -0.00012 2.13972 A32 2.07632 0.00000 -0.00004 0.00011 0.00006 2.07638 A33 2.06189 0.00001 -0.00002 0.00000 -0.00002 2.06187 A34 2.08879 0.00001 0.00003 0.00004 0.00006 2.08885 A35 2.13153 -0.00001 -0.00001 -0.00003 -0.00004 2.13148 A36 2.08574 0.00002 -0.00009 0.00022 0.00013 2.08587 A37 2.05569 -0.00002 0.00005 -0.00018 -0.00013 2.05556 A38 2.14084 0.00000 0.00003 -0.00003 0.00000 2.14084 A39 2.05630 -0.00002 0.00017 -0.00042 -0.00025 2.05606 A40 2.03506 0.00004 0.00012 -0.00020 -0.00008 2.03498 A41 2.08700 -0.00005 -0.00004 -0.00009 -0.00013 2.08687 A42 2.16017 0.00001 -0.00009 0.00032 0.00022 2.16039 A43 2.22679 -0.00014 -0.00003 -0.00036 -0.00040 2.22639 A44 2.04225 0.00009 0.00003 0.00023 0.00025 2.04251 A45 2.01409 0.00005 0.00001 0.00013 0.00014 2.01424 A46 1.96826 0.00001 0.00001 -0.00006 -0.00004 1.96822 A47 2.19313 -0.00007 -0.00002 -0.00009 -0.00012 2.19301 A48 2.12043 0.00006 -0.00000 0.00016 0.00016 2.12059 A49 1.95287 0.00001 0.00001 0.00005 0.00006 1.95293 A50 2.10073 -0.00002 0.00000 -0.00004 -0.00004 2.10069 A51 2.22956 0.00000 -0.00002 -0.00000 -0.00002 2.22954 A52 1.99370 -0.00002 0.00002 -0.00012 -0.00011 1.99360 A53 2.10120 -0.00000 -0.00000 0.00004 0.00004 2.10124 A54 2.18824 0.00002 -0.00002 0.00008 0.00006 2.18830 A55 2.12073 -0.00000 -0.00001 0.00005 0.00005 2.12077 A56 2.07892 -0.00000 0.00001 -0.00006 -0.00005 2.07887 A57 2.08354 0.00000 -0.00001 0.00001 0.00000 2.08354 A58 2.10335 -0.00000 0.00000 -0.00001 -0.00001 2.10334 A59 2.10792 -0.00000 0.00002 -0.00000 0.00001 2.10793 A60 2.07190 0.00001 -0.00002 0.00001 -0.00000 2.07190 A61 2.08851 0.00001 -0.00001 0.00002 0.00001 2.08852 A62 2.09993 0.00000 -0.00001 0.00002 0.00001 2.09994 A63 2.09474 -0.00001 0.00002 -0.00004 -0.00002 2.09472 A64 2.09893 -0.00001 0.00002 -0.00004 -0.00002 2.09891 A65 2.09149 0.00001 -0.00000 0.00001 0.00001 2.09150 A66 2.09277 0.00000 -0.00001 0.00002 0.00001 2.09277 A67 2.08772 0.00000 -0.00001 0.00001 0.00000 2.08772 A68 2.09406 -0.00001 0.00002 -0.00003 -0.00001 2.09405 A69 2.10141 0.00000 -0.00000 0.00001 0.00001 2.10142 A70 2.10432 0.00000 0.00001 0.00001 0.00001 2.10433 A71 2.07937 -0.00000 -0.00000 -0.00000 -0.00000 2.07937 A72 2.09950 -0.00000 -0.00001 -0.00000 -0.00001 2.09949 A73 3.14191 -0.00000 -0.00069 0.00056 -0.00013 3.14177 A74 3.14056 0.00005 0.00032 0.00091 0.00123 3.14178 D1 -0.00654 0.00004 0.00058 0.00044 0.00102 -0.00552 D2 3.07930 0.00004 0.00041 0.00065 0.00106 3.08036 D3 0.00270 -0.00004 -0.00063 -0.00042 -0.00105 0.00164 D4 3.13637 -0.00001 -0.00026 0.00007 -0.00019 3.13618 D5 -2.84831 -0.00001 0.00034 0.00029 0.00063 -2.84768 D6 -0.76690 -0.00002 0.00053 0.00004 0.00056 -0.76634 D7 1.31323 0.00002 0.00045 0.00070 0.00115 1.31438 D8 0.00376 -0.00004 -0.00083 0.00048 -0.00035 0.00340 D9 3.13698 -0.00001 0.00009 -0.00017 -0.00008 3.13690 D10 -0.01167 0.00003 0.00053 -0.00018 0.00035 -0.01132 D11 3.13312 0.00001 0.00021 -0.00018 0.00003 3.13316 D12 -0.01253 -0.00001 -0.00038 0.00041 0.00003 -0.01250 D13 -3.04209 0.00001 -0.00031 0.00060 0.00028 -3.04181 D14 0.00542 0.00003 0.00076 -0.00056 0.00020 0.00562 D15 -3.12796 -0.00000 -0.00014 0.00008 -0.00006 -3.12802 D16 0.01603 -0.00002 -0.00010 -0.00016 -0.00026 0.01578 D17 -3.12859 0.00000 0.00020 -0.00016 0.00004 -3.12855 D18 3.03340 -0.00002 -0.00018 -0.00034 -0.00051 3.03288 D19 -0.11123 0.00000 0.00012 -0.00034 -0.00021 -0.11144 D20 1.75982 0.00003 0.00051 -0.00043 0.00008 1.75990 D21 -0.34767 -0.00003 0.00015 -0.00029 -0.00014 -0.34781 D22 -2.44027 -0.00001 0.00017 -0.00021 -0.00004 -2.44032 D23 -1.24574 0.00005 0.00058 -0.00019 0.00039 -1.24535 D24 2.92996 -0.00001 0.00021 -0.00004 0.00017 2.93013 D25 0.83735 0.00001 0.00023 0.00004 0.00027 0.83762 D26 0.00868 -0.00003 -0.00035 -0.00034 -0.00069 0.00799 D27 -3.07978 -0.00002 -0.00019 -0.00053 -0.00072 -3.08051 D28 -0.00670 -0.00000 -0.00014 0.00002 -0.00012 -0.00682 D29 -3.13834 0.00000 0.00014 -0.00009 0.00005 -3.13829 D30 1.21527 -0.00003 -0.00297 0.00009 -0.00288 1.21239 D31 -0.88768 -0.00000 -0.00293 0.00016 -0.00278 -0.89046 D32 -2.94178 -0.00010 -0.00324 -0.00061 -0.00384 -2.94562 D33 -2.99001 0.00001 -0.00258 -0.00016 -0.00274 -2.99275 D34 1.19023 0.00003 -0.00255 -0.00010 -0.00265 1.18758 D35 -0.86387 -0.00007 -0.00285 -0.00086 -0.00371 -0.86758 D36 -0.88549 0.00000 -0.00256 -0.00021 -0.00277 -0.88826 D37 -2.98844 0.00003 -0.00252 -0.00015 -0.00267 -2.99111 D38 1.24065 -0.00007 -0.00283 -0.00091 -0.00374 1.23691 D39 -0.06659 -0.00000 -0.00173 0.00082 -0.00091 -0.06750 D40 -3.12150 -0.00001 -0.00179 0.00066 -0.00113 -3.12262 D41 1.96194 -0.00002 -0.00184 0.00077 -0.00107 1.96087 D42 -1.09297 -0.00003 -0.00190 0.00061 -0.00129 -1.09425 D43 -2.20748 0.00003 -0.00154 0.00096 -0.00058 -2.20806 D44 1.02080 0.00002 -0.00160 0.00080 -0.00079 1.02001 D45 0.10136 -0.00001 0.00015 0.00016 0.00031 0.10167 D46 -3.02879 -0.00001 0.00011 -0.00007 0.00004 -3.02875 D47 -1.95052 0.00003 0.00045 0.00051 0.00096 -1.94956 D48 1.20252 0.00002 0.00041 0.00027 0.00069 1.20321 D49 2.23884 -0.00002 0.00002 0.00039 0.00041 2.23926 D50 -0.89130 -0.00002 -0.00002 0.00015 0.00014 -0.89116 D51 -3.08645 -0.00001 0.00009 -0.00032 -0.00023 -3.08668 D52 -0.00665 -0.00000 -0.00008 0.00016 0.00008 -0.00657 D53 -0.02850 0.00000 0.00014 -0.00015 -0.00001 -0.02851 D54 3.05129 0.00002 -0.00002 0.00033 0.00030 3.05160 D55 0.04114 0.00000 0.00028 -0.00021 0.00007 0.04121 D56 3.13531 0.00001 -0.00016 0.00057 0.00041 3.13572 D57 -3.01520 -0.00001 0.00023 -0.00038 -0.00015 -3.01535 D58 0.07897 0.00001 -0.00021 0.00041 0.00019 0.07917 D59 3.13640 -0.00001 0.00013 -0.00023 -0.00011 3.13630 D60 -0.05293 -0.00001 -0.00001 -0.00002 -0.00003 -0.05296 D61 0.05431 -0.00003 0.00029 -0.00069 -0.00040 0.05391 D62 -3.13503 -0.00002 0.00015 -0.00048 -0.00033 -3.13535 D63 -3.10150 0.00001 -0.00021 0.00021 -0.00001 -3.10151 D64 0.08491 0.00000 -0.00000 -0.00019 -0.00019 0.08471 D65 0.08854 0.00000 -0.00007 -0.00000 -0.00008 0.08847 D66 -3.00823 -0.00001 0.00014 -0.00040 -0.00027 -3.00850 D67 -0.03906 0.00001 0.00002 0.00022 0.00024 -0.03883 D68 3.05543 0.00001 -0.00021 0.00064 0.00043 3.05586 D69 3.04855 0.00000 -0.00032 0.00037 0.00004 3.04859 D70 -0.04429 -0.00001 0.00013 -0.00044 -0.00031 -0.04460 D71 0.08977 -0.00002 0.00016 -0.00136 -0.00120 0.08857 D72 -3.11211 -0.00003 -0.00002 -0.00114 -0.00116 -3.11327 D73 -3.06311 -0.00002 0.00020 -0.00113 -0.00093 -3.06404 D74 0.01819 -0.00003 0.00002 -0.00091 -0.00089 0.01730 D75 0.00163 0.00003 0.00059 0.00033 0.00092 0.00255 D76 3.13269 0.00003 0.00030 0.00044 0.00074 3.13343 D77 -3.13132 -0.00000 0.00019 -0.00021 -0.00002 -3.13134 D78 -0.00026 -0.00001 -0.00011 -0.00010 -0.00020 -0.00046 D79 -3.07140 -0.00002 -0.00029 -0.00104 -0.00133 -3.07273 D80 0.07088 -0.00002 -0.00024 -0.00110 -0.00134 0.06954 D81 0.08132 -0.00001 0.00003 -0.00116 -0.00113 0.08019 D82 -3.05959 -0.00001 0.00008 -0.00122 -0.00114 -3.06073 D83 -3.13845 -0.00000 0.00002 -0.00006 -0.00004 -3.13849 D84 0.00896 -0.00000 0.00001 -0.00013 -0.00012 0.00884 D85 0.00245 -0.00000 -0.00003 0.00000 -0.00002 0.00243 D86 -3.13332 -0.00000 -0.00004 -0.00007 -0.00011 -3.13343 D87 3.13866 0.00000 -0.00003 0.00005 0.00002 3.13868 D88 -0.00138 0.00000 -0.00003 0.00004 0.00002 -0.00137 D89 -0.00226 0.00000 0.00002 -0.00001 0.00001 -0.00225 D90 3.14088 -0.00000 0.00002 -0.00002 0.00000 3.14089 D91 -0.00083 0.00000 0.00002 0.00001 0.00003 -0.00080 D92 -3.14073 0.00000 -0.00001 -0.00001 -0.00001 -3.14074 D93 3.13506 0.00000 0.00004 0.00008 0.00011 3.13517 D94 -0.00483 0.00000 0.00001 0.00006 0.00007 -0.00476 D95 -0.00101 -0.00000 -0.00001 -0.00001 -0.00002 -0.00102 D96 3.14106 -0.00000 -0.00004 -0.00000 -0.00004 3.14102 D97 3.13889 0.00000 0.00002 0.00001 0.00003 3.13892 D98 -0.00223 -0.00000 -0.00002 0.00002 0.00000 -0.00223 D99 0.00120 -0.00000 0.00001 -0.00001 -0.00000 0.00120 D100 -3.14132 0.00000 -0.00001 0.00004 0.00003 -3.14129 D101 -3.14087 0.00000 0.00004 -0.00001 0.00002 -3.14085 D102 -0.00020 0.00000 0.00002 0.00003 0.00005 -0.00015 D103 0.00045 -0.00000 -0.00001 0.00002 0.00000 0.00046 D104 3.14048 0.00000 -0.00001 0.00002 0.00001 3.14048 D105 -3.14021 -0.00000 0.00000 -0.00003 -0.00003 -3.14024 D106 -0.00019 -0.00000 0.00000 -0.00002 -0.00002 -0.00021 Item Value Threshold Converged? Maximum Force 0.000220 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.020095 0.000006 NO RMS Displacement 0.003868 0.000004 NO Predicted change in Energy=-1.180397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230221 5.343254 7.760928 2 9 0 -0.203150 7.371009 1.423834 3 9 0 3.003231 10.098672 4.848707 4 8 0 2.757698 5.897674 5.089552 5 1 0 1.814156 5.708202 5.018534 6 7 0 4.875811 6.222672 1.528860 7 7 0 4.824364 8.229623 2.562329 8 7 0 4.704705 7.227122 3.460599 9 7 0 1.903361 7.716811 8.766076 10 7 0 -0.135658 9.170614 15.923391 11 6 0 4.927686 7.574874 1.424205 12 6 0 4.725906 6.042747 2.825592 13 6 0 4.441977 7.509656 4.846957 14 6 0 2.946854 7.290320 5.172690 15 6 0 2.060877 8.057410 4.149210 16 6 0 1.274819 7.348590 3.241816 17 6 0 0.550992 8.061188 2.303582 18 6 0 0.537006 9.453040 2.280483 19 6 0 1.348531 10.157740 3.153013 20 6 0 2.102042 9.443153 4.040058 21 6 0 2.593832 7.819635 6.500320 22 6 0 2.233302 7.104487 7.620459 23 6 0 1.790129 5.502807 9.371933 24 6 0 1.659224 6.848333 9.747791 25 6 0 1.277094 7.324496 11.082384 26 6 0 1.095159 6.440352 12.148755 27 6 0 0.731557 6.911103 13.396562 28 6 0 0.545896 8.282346 13.591274 29 6 0 0.727672 9.175523 12.530984 30 6 0 1.090792 8.694778 11.288112 31 6 0 0.169588 8.772546 14.878605 32 1 0 5.051819 8.090189 0.486321 33 1 0 4.632808 5.105333 3.345388 34 1 0 1.253947 6.270028 3.209096 35 1 0 -0.151605 9.940959 1.596976 36 1 0 2.606182 8.893612 6.619975 37 1 0 1.636400 4.629228 9.983561 38 1 0 1.240441 5.378156 12.016976 39 1 0 0.592551 6.225032 14.218727 40 1 0 0.583259 10.234442 12.686574 41 1 0 1.233050 9.374616 10.461519 42 1 0 4.722629 8.539547 5.030954 43 1 0 5.027847 6.844085 5.477339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084620 0.000000 3 F 5.629616 5.426857 0.000000 4 O 2.778824 4.937086 4.215054 0.000000 5 H 2.797681 4.444808 4.551809 0.964994 0.000000 6 N 6.827239 5.208220 5.436112 4.155786 4.670786 7 N 6.487382 5.225829 3.469495 4.011976 4.631615 8 N 5.307057 5.315652 3.614921 2.865616 3.617949 9 N 2.598256 7.646273 4.714739 4.189986 4.252827 10 N 9.320508 14.610964 11.548270 11.681426 11.606290 11 C 7.239510 5.134885 4.669079 4.577840 5.108595 12 C 5.574519 5.293845 4.848828 3.003398 3.660492 13 C 4.251633 5.771845 2.961925 2.343957 3.190629 14 C 3.317168 4.897239 2.827541 1.407890 1.951887 15 C 4.521043 3.608966 2.354587 2.456474 2.517017 16 C 5.035527 2.343065 3.623874 2.778167 2.477596 17 C 6.323733 1.348716 4.079519 4.160766 3.808292 18 C 7.056387 2.369922 3.618685 5.046084 4.811636 19 C 6.722316 3.628174 2.370000 4.887136 4.847202 20 C 5.538092 4.056146 1.376866 3.755228 3.871711 21 C 2.802465 5.813354 2.844195 2.389781 2.694760 22 C 1.766829 6.663745 4.152174 2.852522 2.982501 23 C 1.677640 8.404499 6.561491 4.408049 4.358307 24 C 2.557132 8.545752 6.030928 4.879507 4.867214 25 C 3.983195 9.771431 7.038064 6.335775 6.298501 26 C 4.663155 10.843230 8.385389 7.272612 7.203683 27 C 6.038585 12.017961 9.401432 8.610383 8.532897 28 C 6.743007 12.224491 9.261211 9.102637 9.040274 29 C 6.300585 11.291212 8.065219 8.380943 8.345038 30 C 4.997203 10.036465 6.862528 7.001751 6.982156 31 C 8.165022 13.532705 10.506522 10.525624 10.455420 32 H 8.272060 5.386172 5.221219 5.591051 6.057828 33 H 5.032496 5.675574 5.463417 2.680662 3.332817 34 H 4.746703 2.553909 4.517393 2.436396 1.975740 35 H 8.050235 2.576292 4.533389 6.083607 5.786839 36 H 3.748087 6.100045 2.178809 3.367610 3.652226 37 H 2.408849 9.174433 7.625600 5.178570 5.084021 38 H 4.369763 10.875204 8.762122 7.110638 7.029670 39 H 6.720318 12.870730 10.421792 9.388124 9.295320 40 H 7.134297 11.647618 8.204076 9.013905 8.988926 41 H 4.953728 9.367863 5.929711 6.578124 6.588350 42 H 4.886833 6.216116 2.328179 3.293005 4.059049 43 H 3.910752 6.638666 3.884145 2.489910 3.439265 6 7 8 9 10 6 N 0.000000 7 N 2.257998 0.000000 8 N 2.183991 1.351375 0.000000 9 N 7.965251 6.876170 6.019586 0.000000 10 N 15.524423 14.283041 13.510272 7.582763 0.000000 11 C 1.357238 1.317079 2.077872 7.941648 15.440539 12 C 1.317710 2.204864 1.344034 6.786649 14.316797 13 C 3.585291 2.425715 1.439041 4.674075 12.099624 14 C 4.258902 3.349824 2.454647 3.766059 11.340854 15 C 4.261027 3.191349 2.855414 4.632092 12.028937 16 C 4.143556 3.719838 3.439003 5.572082 12.889203 17 C 4.762813 4.284510 4.391775 6.611455 13.682161 18 C 5.461267 4.467396 4.870021 6.851594 13.662400 19 C 5.528502 4.018453 4.466211 6.145930 12.894177 20 C 4.936740 3.326767 3.467047 5.035372 12.095254 21 C 5.698520 4.544352 3.747900 2.370860 9.903006 22 C 6.698361 5.793463 4.840177 1.340239 8.878036 23 C 8.458926 7.938060 6.812626 2.298194 7.751327 24 C 8.848091 7.972260 6.996229 1.333274 6.837589 25 C 10.268136 9.273279 8.357608 2.431338 5.370229 26 C 11.274878 10.440690 9.440968 3.704733 4.818414 27 C 12.589326 11.656335 10.705565 4.843933 3.498902 28 C 12.980457 11.829864 11.001807 5.044311 2.586949 29 C 12.123247 10.819043 10.093807 4.205307 3.500541 30 C 10.755496 9.502380 8.745533 2.824421 4.818341 31 C 14.382840 13.177722 12.382507 6.440772 1.158970 32 H 2.146040 2.093081 3.116361 8.866034 16.321163 33 H 2.146456 3.226618 2.126131 6.607084 14.052435 34 H 3.992911 4.123858 3.589849 5.778836 13.114789 35 H 6.253415 5.349846 5.867005 7.782398 14.347120 36 H 6.180986 4.671798 4.142782 2.546482 9.702988 37 H 9.193194 8.843112 7.662414 3.329670 7.684136 38 H 11.132372 10.505508 9.414424 4.059201 5.615733 39 H 13.393247 12.561777 11.560766 5.803019 3.480319 40 H 12.610111 11.158253 10.542718 4.842668 3.482177 41 H 10.148737 8.752471 8.104135 2.464175 5.634449 42 H 4.201909 2.490082 2.046654 4.751453 11.943466 43 H 3.999970 3.233945 2.078071 4.619508 11.882530 11 12 13 14 15 11 C 0.000000 12 C 2.086149 0.000000 13 C 3.457658 2.513633 0.000000 14 C 4.249212 3.198489 1.545834 0.000000 15 C 3.984606 3.593495 2.540968 1.555922 0.000000 16 C 4.086362 3.713283 3.554337 2.554872 1.394158 17 C 4.490574 4.666530 4.681101 3.816565 2.384556 18 C 4.851679 5.429008 5.060862 4.341611 2.786056 19 C 4.740287 5.333576 4.410352 3.854327 2.431303 20 C 4.279885 4.463445 3.140826 2.575121 1.390644 21 C 5.592291 4.605072 2.499066 1.472210 2.422457 22 C 6.773075 5.507369 3.568574 2.556417 3.603799 23 C 8.792275 7.194782 5.615616 4.708169 5.820321 24 C 8.971777 7.613825 5.674437 4.773352 5.741716 25 C 10.328114 9.039458 6.995092 6.141152 7.015724 26 C 11.445146 10.013080 8.103138 7.267510 8.218285 27 C 12.703756 11.333766 9.339230 8.525457 9.412472 28 C 12.951377 11.763851 9.604143 8.810294 9.565476 29 C 11.981766 10.954213 8.695714 7.913485 8.560476 30 C 10.642960 9.584444 7.356863 6.543383 7.232650 31 C 14.321131 13.171444 10.976436 10.203675 10.918256 32 H 1.077305 3.125769 4.441180 5.199300 4.729013 33 H 3.142695 1.075918 2.841108 3.309930 3.996963 34 H 4.287753 3.500461 3.792466 2.786149 2.174784 35 H 5.606015 6.363620 6.129812 5.423289 3.867393 36 H 5.841616 5.197884 2.903285 2.186604 2.664821 37 H 9.631821 7.923358 6.523253 5.651830 6.780285 38 H 11.429267 9.852496 8.136479 7.308383 8.351842 39 H 13.576276 12.121113 10.212659 9.407889 10.339670 40 H 12.360757 11.487854 9.152800 8.409096 8.933612 41 H 9.927863 9.033757 6.730423 5.937435 6.501199 42 H 3.739155 3.331312 1.083188 2.175784 2.845145 43 H 4.119706 2.786588 1.087938 2.149993 3.469726 16 17 18 19 20 16 C 0.000000 17 C 1.382753 0.000000 18 C 2.428423 1.392114 0.000000 19 C 2.811521 2.398569 1.384372 0.000000 20 C 2.389285 2.707570 2.354898 1.365747 0.000000 21 C 3.546763 4.673773 4.970470 4.268721 2.988403 22 C 4.488964 5.658147 6.075234 5.482997 4.278534 23 C 6.422677 7.618553 8.213606 7.780641 6.637205 24 C 6.536492 7.623348 7.987776 7.385107 6.285490 25 C 7.840605 8.839531 9.085807 8.420648 7.400243 26 C 8.954928 9.992530 10.332987 9.736865 8.705262 27 C 10.178673 11.153901 11.404670 10.763438 9.789467 28 C 10.417029 11.289860 11.371218 10.635724 9.746527 29 C 9.482916 10.289447 10.256029 9.449686 8.605599 30 C 8.160207 9.023005 9.056436 8.269615 7.356424 31 C 11.775570 12.600901 12.621836 11.865841 11.029877 32 H 4.733757 4.853938 5.045782 5.010025 4.812561 33 H 4.039680 5.146227 6.067303 6.029121 5.069913 34 H 1.079260 2.126583 3.392329 3.889268 3.387991 35 H 3.385345 2.127551 1.086016 2.172246 3.360861 36 H 3.946084 4.852627 4.840004 3.898658 2.685539 37 H 7.278516 8.481659 9.155066 8.792253 7.662631 38 H 8.993732 10.100694 10.578223 10.071045 8.994319 39 H 11.055336 12.055865 12.367085 11.768081 10.781473 40 H 9.899993 10.608045 10.435491 9.564535 8.814481 41 H 7.498709 8.291094 8.210968 7.351251 6.480355 42 H 4.062855 5.006989 5.091071 4.186855 2.943782 43 H 4.397421 5.621059 6.098704 5.469933 4.169084 21 22 23 24 25 21 C 0.000000 22 C 1.377001 0.000000 23 C 3.776214 2.414423 0.000000 24 C 3.516104 2.218269 1.403156 0.000000 25 C 4.793149 3.598286 2.550961 1.467615 0.000000 26 C 6.004437 4.716132 3.012095 2.499849 1.397125 27 C 7.200809 5.971264 4.393349 3.765373 2.413280 28 C 7.395253 6.315482 5.203537 4.250677 2.783281 29 C 6.456771 5.537992 4.959562 3.745633 2.413836 30 C 5.093914 4.157647 3.788073 2.470843 1.398108 31 C 8.773862 7.728002 6.606118 5.678632 4.211260 32 H 6.502544 7.733795 9.812607 9.941164 11.274369 33 H 4.634485 5.294382 6.675181 7.271246 8.720471 34 H 3.876690 4.595170 6.233512 6.576717 7.943620 35 H 6.006681 7.072178 9.160648 8.903888 9.942838 36 H 1.080692 2.083501 4.442609 3.855273 4.913420 37 H 4.819579 3.473823 1.077433 2.231711 2.932743 38 H 6.182716 4.826526 2.704431 2.736056 2.159408 39 H 8.131525 6.855847 5.044524 4.638488 3.393239 40 H 6.938547 6.179383 5.901843 4.610844 3.394498 41 H 4.467751 3.771685 4.060596 2.659537 2.142523 42 H 2.684974 3.868034 6.055199 5.873092 7.068795 43 H 2.814714 3.531325 5.239246 5.439154 6.761322 26 27 28 29 30 26 C 0.000000 27 C 1.382330 0.000000 28 C 2.403225 1.397387 0.000000 29 C 2.786091 2.424219 1.398221 0.000000 30 C 2.413123 2.784978 2.402408 1.381195 0.000000 31 C 3.707815 2.444838 1.427979 2.446461 3.707601 32 H 12.425357 13.664890 13.859295 12.843290 11.521023 33 H 9.581049 10.931910 11.479305 10.779225 9.408340 34 H 8.942691 10.220974 10.599074 9.778366 8.436618 35 H 11.186988 12.214345 12.128507 10.995979 9.849601 36 H 6.234507 7.305251 7.295028 6.208728 4.911970 37 H 2.874226 4.204077 5.248815 5.289985 4.304444 38 H 1.080154 2.124181 3.375666 3.866151 3.399061 39 H 2.140973 1.079802 2.151375 3.401783 3.864763 40 H 3.866058 3.401566 2.151873 1.079988 2.140993 41 H 3.387577 3.864565 3.385350 2.139562 1.079663 42 H 8.260039 9.410838 9.528396 8.521420 7.236461 43 H 7.754794 9.009811 9.380427 8.583764 7.258826 31 32 33 34 35 31 C 0.000000 32 H 15.213140 0.000000 33 H 12.898987 4.154420 0.000000 34 H 11.983983 5.015010 3.576561 0.000000 35 H 13.336792 5.633340 7.023591 4.248558 0.000000 36 H 8.611424 6.651943 5.401961 4.510635 5.825191 37 H 6.578760 10.669626 7.298663 6.980821 10.086935 38 H 4.567004 12.443381 9.315526 8.852929 11.460077 39 H 2.665364 14.558258 11.653622 11.029571 13.178410 40 H 2.667070 13.168600 11.400191 10.295095 11.117794 41 H 4.583021 10.758129 8.967968 7.889014 8.989891 42 H 10.851760 4.578644 3.826621 4.527873 6.124893 43 H 10.756646 5.144280 2.779304 4.440359 7.174578 36 37 38 39 40 36 H 0.000000 37 H 5.517169 0.000000 38 H 6.584170 2.202828 0.000000 39 H 8.301630 4.644658 2.446358 0.000000 40 H 6.534039 6.311403 4.946085 4.292196 0.000000 41 H 4.107837 4.786423 4.288495 4.944363 2.472326 42 H 2.670149 7.024509 8.421670 10.335846 8.866543 43 H 3.372037 6.059170 7.698067 9.821759 9.122607 41 42 43 41 H 0.000000 42 H 6.508882 0.000000 43 H 6.756192 1.779608 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3352664 0.0584594 0.0556463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1295385489 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0943510283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-108671.chk" B after Tr= 0.000191 0.000148 -0.000356 Rot= 1.000000 -0.000008 -0.000015 -0.000023 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2673 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2485 1703. Error on total polarization charges = 0.01001 SCF Done: E(RPW6B95D3) = -1756.80603649 A.U. after 9 cycles NFock= 9 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 -0.000030513 0.000020944 0.000048405 2 9 -0.000012699 -0.000016339 -0.000040201 3 9 -0.000019654 0.000003613 -0.000009990 4 8 0.000022175 0.000009798 -0.000042058 5 1 -0.000016295 0.000003283 -0.000007125 6 7 -0.000025830 0.000023982 -0.000030245 7 7 -0.000038484 -0.000025846 -0.000022321 8 7 0.000054501 -0.000026453 0.000001826 9 7 -0.000009162 0.000022349 0.000034625 10 7 -0.000012214 -0.000001766 -0.000013440 11 6 0.000032610 0.000034075 -0.000030144 12 6 -0.000025567 0.000009627 0.000074854 13 6 0.000000573 0.000003105 0.000004783 14 6 -0.000144300 0.000001552 0.000045009 15 6 0.000079231 -0.000000629 -0.000015835 16 6 0.000015665 -0.000007878 -0.000014747 17 6 -0.000019575 0.000095038 0.000034524 18 6 -0.000018168 -0.000088100 0.000000397 19 6 -0.000006904 0.000043462 -0.000003445 20 6 0.000043509 -0.000031267 0.000027288 21 6 0.000039001 -0.000005955 -0.000014017 22 6 0.000039865 -0.000068006 -0.000007374 23 6 0.000033264 -0.000016502 -0.000046324 24 6 -0.000026522 0.000034813 0.000023061 25 6 0.000007432 0.000018062 -0.000011369 26 6 0.000003492 0.000005067 -0.000027283 27 6 -0.000005039 0.000029847 0.000009010 28 6 -0.000006410 -0.000019161 -0.000027937 29 6 -0.000006284 -0.000000109 0.000023808 30 6 0.000022565 -0.000037235 -0.000020070 31 6 0.000031624 0.000007255 0.000042837 32 1 0.000003010 0.000000980 -0.000012904 33 1 0.000001172 -0.000013790 0.000008471 34 1 -0.000010323 -0.000003470 0.000015259 35 1 -0.000000381 0.000007031 -0.000013401 36 1 -0.000017037 0.000004250 0.000014868 37 1 0.000001942 -0.000013707 0.000001912 38 1 -0.000001375 -0.000011505 -0.000005004 39 1 0.000000510 -0.000003062 0.000003847 40 1 0.000003311 0.000001049 0.000003082 41 1 0.000003089 0.000006069 -0.000003343 42 1 0.000007858 0.000015700 0.000002174 43 1 0.000006336 -0.000010173 -0.000001461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144300 RMS 0.000029061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066421 RMS 0.000017758 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 DE= -1.26D-06 DEPred=-1.18D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 2.5926D-01 3.2936D-02 Trust test= 1.07D+00 RLast= 1.10D-02 DXMaxT set to 1.54D-01 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00422 0.00549 0.01015 0.01205 0.01237 Eigenvalues --- 0.01353 0.01479 0.01618 0.01683 0.01794 Eigenvalues --- 0.01842 0.01866 0.01912 0.02080 0.02104 Eigenvalues --- 0.02123 0.02127 0.02145 0.02183 0.02192 Eigenvalues --- 0.02195 0.02224 0.02225 0.02231 0.02256 Eigenvalues --- 0.02259 0.02260 0.02280 0.02343 0.02356 Eigenvalues --- 0.02411 0.02498 0.02532 0.02563 0.02902 Eigenvalues --- 0.03435 0.05395 0.05530 0.06420 0.07011 Eigenvalues --- 0.08300 0.08493 0.09223 0.11964 0.12698 Eigenvalues --- 0.15834 0.15939 0.15992 0.15999 0.16000 Eigenvalues --- 0.16001 0.16006 0.16014 0.16042 0.16066 Eigenvalues --- 0.16169 0.17437 0.18772 0.22013 0.22041 Eigenvalues --- 0.22935 0.23058 0.23363 0.23547 0.23665 Eigenvalues --- 0.23763 0.24006 0.24830 0.24949 0.24965 Eigenvalues --- 0.25045 0.25102 0.25711 0.25858 0.26411 Eigenvalues --- 0.27097 0.28169 0.29229 0.33347 0.34658 Eigenvalues --- 0.34876 0.35209 0.35445 0.35585 0.35788 Eigenvalues --- 0.35871 0.35888 0.35946 0.36002 0.36041 Eigenvalues --- 0.36302 0.36355 0.36460 0.37427 0.37783 Eigenvalues --- 0.40453 0.41302 0.42153 0.42411 0.42939 Eigenvalues --- 0.43482 0.44018 0.44938 0.46100 0.46188 Eigenvalues --- 0.46904 0.47032 0.47270 0.47354 0.48714 Eigenvalues --- 0.49336 0.50579 0.52049 0.52467 0.52824 Eigenvalues --- 0.53950 0.54217 0.54650 0.56552 0.57044 Eigenvalues --- 0.60590 0.67358 1.28759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-8.01795345D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61068 -0.38571 -0.12896 -0.04940 -0.01940 RFO-DIIS coefs: -0.02526 -0.00195 Iteration 1 RMS(Cart)= 0.00293222 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00002 0.00015 -0.00017 -0.00002 3.33880 R2 3.17028 -0.00004 -0.00002 -0.00021 -0.00023 3.17005 R3 2.54870 0.00004 -0.00010 0.00017 0.00008 2.54878 R4 2.60190 -0.00002 0.00001 0.00009 0.00010 2.60200 R5 1.82358 0.00001 -0.00007 0.00005 -0.00002 1.82356 R6 2.66053 -0.00001 0.00042 -0.00023 0.00019 2.66071 R7 2.56481 0.00001 0.00006 -0.00001 0.00005 2.56485 R8 2.49011 0.00006 -0.00003 0.00012 0.00009 2.49020 R9 2.55373 0.00003 0.00002 0.00002 0.00004 2.55377 R10 2.48892 -0.00000 -0.00004 0.00001 -0.00003 2.48889 R11 2.53986 -0.00004 0.00003 -0.00009 -0.00006 2.53980 R12 2.71939 0.00000 0.00000 0.00002 0.00002 2.71941 R13 2.53268 0.00003 -0.00001 0.00012 0.00011 2.53279 R14 2.51952 -0.00002 0.00003 -0.00012 -0.00009 2.51943 R15 2.19014 -0.00001 0.00002 -0.00002 0.00000 2.19014 R16 2.03581 0.00001 -0.00001 0.00004 0.00002 2.03583 R17 2.03319 0.00002 -0.00003 0.00006 0.00003 2.03322 R18 2.92120 0.00003 0.00011 0.00013 0.00024 2.92144 R19 2.04693 0.00002 -0.00001 0.00006 0.00005 2.04697 R20 2.05591 0.00001 -0.00004 0.00005 0.00001 2.05592 R21 2.94027 -0.00002 -0.00033 -0.00007 -0.00040 2.93987 R22 2.78207 0.00000 0.00005 0.00003 0.00008 2.78216 R23 2.63458 0.00002 -0.00017 0.00011 -0.00006 2.63452 R24 2.62794 -0.00001 0.00010 -0.00005 0.00005 2.62798 R25 2.61302 0.00002 0.00006 0.00002 0.00008 2.61310 R26 2.03951 0.00000 0.00001 0.00001 0.00002 2.03953 R27 2.63071 -0.00007 0.00009 -0.00027 -0.00019 2.63053 R28 2.61608 0.00003 -0.00010 0.00022 0.00011 2.61620 R29 2.05227 0.00001 -0.00004 0.00006 0.00002 2.05230 R30 2.58089 0.00004 -0.00025 0.00024 -0.00000 2.58089 R31 2.60215 0.00002 -0.00015 0.00005 -0.00010 2.60206 R32 2.04221 0.00001 -0.00003 0.00002 -0.00001 2.04221 R33 2.65158 0.00003 -0.00003 0.00017 0.00014 2.65172 R34 2.03605 0.00001 -0.00001 0.00005 0.00004 2.03609 R35 2.77339 -0.00003 0.00004 -0.00013 -0.00009 2.77330 R36 2.64018 -0.00002 0.00001 -0.00005 -0.00004 2.64014 R37 2.64204 -0.00002 0.00003 -0.00008 -0.00005 2.64199 R38 2.61222 0.00002 0.00001 0.00006 0.00007 2.61229 R39 2.04120 0.00001 -0.00004 0.00005 0.00001 2.04120 R40 2.64068 -0.00002 0.00002 -0.00006 -0.00004 2.64063 R41 2.04053 0.00000 -0.00003 0.00002 -0.00000 2.04053 R42 2.64225 -0.00001 0.00003 -0.00003 -0.00000 2.64225 R43 2.69849 0.00002 -0.00007 0.00010 0.00004 2.69853 R44 2.61008 0.00002 -0.00003 0.00008 0.00004 2.61013 R45 2.04088 0.00000 -0.00002 0.00001 -0.00001 2.04087 R46 2.04027 0.00001 -0.00002 0.00003 0.00002 2.04028 A1 1.55279 0.00001 -0.00006 0.00008 0.00002 1.55281 A2 1.90703 -0.00001 -0.00017 -0.00002 -0.00019 1.90684 A3 1.78878 0.00002 0.00000 0.00008 0.00008 1.78887 A4 1.78499 0.00003 0.00006 0.00005 0.00011 1.78510 A5 1.91587 0.00000 -0.00006 0.00004 -0.00003 1.91585 A6 2.10702 0.00002 -0.00006 0.00008 0.00002 2.10704 A7 2.25371 -0.00003 0.00011 -0.00019 -0.00007 2.25364 A8 1.95721 -0.00000 0.00003 0.00000 0.00003 1.95724 A9 2.01047 -0.00004 -0.00004 -0.00009 -0.00013 2.01034 A10 2.15088 0.00001 0.00000 0.00002 0.00002 2.15091 A11 2.12180 0.00002 0.00004 0.00008 0.00011 2.12191 A12 1.92454 -0.00002 0.00004 -0.00008 -0.00004 1.92450 A13 2.21960 0.00001 0.00004 0.00001 0.00005 2.21966 A14 2.13904 0.00001 -0.00007 0.00006 -0.00001 2.13902 A15 1.93021 -0.00001 -0.00003 -0.00007 -0.00010 1.93011 A16 1.87865 0.00001 -0.00003 0.00002 -0.00001 1.87864 A17 1.91748 -0.00000 0.00010 -0.00013 -0.00003 1.91745 A18 1.92806 0.00001 -0.00006 0.00010 0.00004 1.92810 A19 1.88804 0.00001 0.00012 0.00000 0.00012 1.88816 A20 1.92167 -0.00000 -0.00009 0.00007 -0.00002 1.92165 A21 1.83160 0.00001 -0.00009 -0.00011 -0.00020 1.83140 A22 1.95231 -0.00003 0.00007 -0.00024 -0.00016 1.95215 A23 1.95701 0.00002 -0.00084 0.00055 -0.00029 1.95672 A24 1.92003 -0.00002 -0.00008 -0.00020 -0.00028 1.91975 A25 1.95081 -0.00005 -0.00001 -0.00039 -0.00040 1.95041 A26 1.85396 0.00006 0.00093 0.00035 0.00128 1.85525 A27 2.09269 -0.00003 0.00011 -0.00020 -0.00009 2.09260 A28 2.12475 0.00004 -0.00008 0.00033 0.00024 2.12499 A29 2.06262 -0.00001 -0.00006 -0.00009 -0.00015 2.06247 A30 2.06548 0.00001 0.00017 -0.00005 0.00012 2.06560 A31 2.13972 -0.00001 -0.00020 0.00004 -0.00016 2.13956 A32 2.07638 0.00000 0.00004 0.00003 0.00006 2.07645 A33 2.06187 0.00000 -0.00005 0.00004 -0.00001 2.06186 A34 2.08885 -0.00001 0.00016 -0.00008 0.00007 2.08893 A35 2.13148 0.00000 -0.00011 0.00007 -0.00004 2.13144 A36 2.08587 0.00001 -0.00018 0.00024 0.00005 2.08592 A37 2.05556 -0.00000 0.00006 -0.00012 -0.00006 2.05550 A38 2.14084 -0.00000 0.00012 -0.00010 0.00002 2.14087 A39 2.05606 -0.00000 0.00033 -0.00042 -0.00008 2.05597 A40 2.03498 0.00002 0.00006 -0.00001 0.00005 2.03503 A41 2.08687 -0.00001 0.00011 -0.00025 -0.00014 2.08673 A42 2.16039 -0.00001 -0.00017 0.00027 0.00010 2.16049 A43 2.22639 0.00006 -0.00029 0.00036 0.00006 2.22646 A44 2.04251 -0.00001 0.00021 -0.00008 0.00013 2.04264 A45 2.01424 -0.00005 0.00009 -0.00027 -0.00019 2.01405 A46 1.96822 -0.00000 -0.00001 -0.00003 -0.00004 1.96818 A47 2.19301 0.00006 -0.00007 0.00031 0.00024 2.19325 A48 2.12059 -0.00006 0.00008 -0.00027 -0.00018 2.12041 A49 1.95293 0.00000 0.00009 -0.00002 0.00008 1.95300 A50 2.10069 -0.00001 -0.00005 -0.00002 -0.00007 2.10062 A51 2.22954 0.00001 -0.00004 0.00004 -0.00000 2.22954 A52 1.99360 -0.00000 -0.00005 -0.00004 -0.00009 1.99351 A53 2.10124 -0.00001 -0.00000 -0.00003 -0.00003 2.10121 A54 2.18830 0.00002 0.00005 0.00007 0.00012 2.18842 A55 2.12077 -0.00001 0.00004 -0.00002 0.00002 2.12079 A56 2.07887 0.00000 -0.00003 -0.00001 -0.00004 2.07883 A57 2.08354 0.00000 -0.00001 0.00003 0.00002 2.08356 A58 2.10334 -0.00000 0.00000 -0.00003 -0.00002 2.10332 A59 2.10793 -0.00000 0.00004 -0.00002 0.00003 2.10796 A60 2.07190 0.00000 -0.00005 0.00004 -0.00000 2.07189 A61 2.08852 0.00000 -0.00001 0.00003 0.00001 2.08854 A62 2.09994 -0.00000 -0.00001 0.00000 -0.00001 2.09993 A63 2.09472 -0.00000 0.00003 -0.00003 -0.00000 2.09472 A64 2.09891 -0.00000 0.00002 -0.00002 -0.00000 2.09891 A65 2.09150 0.00000 -0.00002 0.00003 0.00001 2.09151 A66 2.09277 0.00000 -0.00000 -0.00000 -0.00001 2.09277 A67 2.08772 -0.00000 -0.00002 0.00001 -0.00001 2.08770 A68 2.09405 -0.00000 0.00003 -0.00003 0.00000 2.09405 A69 2.10142 0.00000 -0.00000 0.00002 0.00001 2.10143 A70 2.10433 -0.00000 0.00003 -0.00002 0.00001 2.10434 A71 2.07937 0.00000 -0.00001 0.00003 0.00002 2.07939 A72 2.09949 -0.00000 -0.00002 -0.00001 -0.00003 2.09945 A73 3.14177 0.00001 -0.00044 0.00043 -0.00001 3.14176 A74 3.14178 -0.00003 0.00053 -0.00253 -0.00200 3.13978 D1 -0.00552 -0.00000 0.00039 -0.00025 0.00015 -0.00537 D2 3.08036 -0.00000 0.00048 -0.00002 0.00046 3.08082 D3 0.00164 0.00001 -0.00049 0.00035 -0.00015 0.00150 D4 3.13618 0.00000 -0.00019 0.00024 0.00005 3.13623 D5 -2.84768 0.00000 0.00159 -0.00017 0.00142 -2.84626 D6 -0.76634 -0.00003 0.00148 -0.00061 0.00087 -0.76546 D7 1.31438 0.00004 0.00214 0.00006 0.00220 1.31658 D8 0.00340 -0.00002 0.00011 -0.00075 -0.00063 0.00277 D9 3.13690 -0.00000 0.00001 -0.00004 -0.00003 3.13687 D10 -0.01132 0.00001 0.00000 0.00025 0.00025 -0.01107 D11 3.13316 0.00001 0.00002 0.00021 0.00024 3.13339 D12 -0.01250 -0.00001 0.00017 -0.00069 -0.00052 -0.01301 D13 -3.04181 0.00000 0.00025 -0.00011 0.00014 -3.04167 D14 0.00562 0.00002 -0.00018 0.00090 0.00072 0.00634 D15 -3.12802 0.00000 -0.00007 0.00021 0.00013 -3.12789 D16 0.01578 0.00000 -0.00012 0.00028 0.00016 0.01594 D17 -3.12855 0.00000 -0.00013 0.00032 0.00018 -3.12836 D18 3.03288 -0.00001 -0.00022 -0.00033 -0.00055 3.03233 D19 -0.11144 -0.00001 -0.00024 -0.00030 -0.00053 -0.11197 D20 1.75990 -0.00000 -0.00024 -0.00020 -0.00044 1.75946 D21 -0.34781 -0.00001 -0.00012 -0.00030 -0.00042 -0.34823 D22 -2.44032 -0.00001 -0.00005 -0.00032 -0.00037 -2.44069 D23 -1.24535 0.00001 -0.00013 0.00048 0.00035 -1.24500 D24 2.93013 0.00001 -0.00001 0.00038 0.00037 2.93050 D25 0.83762 0.00001 0.00006 0.00036 0.00042 0.83804 D26 0.00799 0.00000 -0.00018 0.00007 -0.00011 0.00789 D27 -3.08051 -0.00000 -0.00025 -0.00016 -0.00042 -3.08092 D28 -0.00682 0.00000 -0.00021 0.00020 -0.00001 -0.00683 D29 -3.13829 -0.00000 -0.00009 -0.00005 -0.00014 -3.13843 D30 1.21239 -0.00002 -0.00007 -0.00026 -0.00033 1.21206 D31 -0.89046 0.00002 -0.00006 0.00019 0.00013 -0.89033 D32 -2.94562 -0.00001 -0.00116 0.00012 -0.00104 -2.94666 D33 -2.99275 -0.00002 -0.00017 -0.00021 -0.00038 -2.99313 D34 1.18758 0.00002 -0.00016 0.00024 0.00008 1.18766 D35 -0.86758 -0.00001 -0.00126 0.00017 -0.00109 -0.86867 D36 -0.88826 -0.00001 -0.00025 -0.00006 -0.00031 -0.88858 D37 -2.99111 0.00003 -0.00024 0.00038 0.00015 -2.99097 D38 1.23691 -0.00000 -0.00134 0.00032 -0.00102 1.23589 D39 -0.06750 0.00002 -0.00186 0.00083 -0.00102 -0.06853 D40 -3.12262 0.00002 -0.00143 0.00030 -0.00113 -3.12375 D41 1.96087 0.00001 -0.00198 0.00043 -0.00155 1.95932 D42 -1.09425 0.00000 -0.00155 -0.00010 -0.00165 -1.09590 D43 -2.20806 -0.00003 -0.00148 0.00006 -0.00142 -2.20947 D44 1.02001 -0.00003 -0.00105 -0.00047 -0.00152 1.01849 D45 0.10167 0.00001 0.00090 0.00053 0.00144 0.10311 D46 -3.02875 0.00000 0.00053 0.00021 0.00074 -3.02801 D47 -1.94956 0.00001 0.00159 0.00056 0.00215 -1.94741 D48 1.20321 0.00000 0.00121 0.00024 0.00145 1.20466 D49 2.23926 0.00002 0.00111 0.00081 0.00192 2.24117 D50 -0.89116 0.00001 0.00073 0.00049 0.00122 -0.88995 D51 -3.08668 -0.00001 0.00013 -0.00036 -0.00023 -3.08691 D52 -0.00657 0.00000 0.00012 0.00003 0.00015 -0.00642 D53 -0.02851 -0.00000 -0.00028 0.00017 -0.00011 -0.02862 D54 3.05160 0.00001 -0.00029 0.00056 0.00027 3.05187 D55 0.04121 -0.00000 0.00002 -0.00010 -0.00008 0.04113 D56 3.13572 0.00000 -0.00003 0.00027 0.00024 3.13597 D57 -3.01535 -0.00001 0.00044 -0.00062 -0.00018 -3.01553 D58 0.07917 0.00000 0.00038 -0.00025 0.00014 0.07930 D59 3.13630 -0.00001 0.00010 -0.00052 -0.00042 3.13588 D60 -0.05296 0.00000 0.00009 0.00009 0.00017 -0.05279 D61 0.05391 -0.00002 0.00012 -0.00090 -0.00077 0.05313 D62 -3.13535 -0.00001 0.00011 -0.00029 -0.00018 -3.13554 D63 -3.10151 0.00001 -0.00000 0.00035 0.00035 -3.10116 D64 0.08471 0.00000 -0.00004 -0.00002 -0.00007 0.08464 D65 0.08847 -0.00000 0.00002 -0.00027 -0.00025 0.08822 D66 -3.00850 -0.00001 -0.00002 -0.00065 -0.00066 -3.00916 D67 -0.03883 0.00000 0.00006 0.00019 0.00025 -0.03858 D68 3.05586 0.00001 0.00010 0.00059 0.00069 3.05654 D69 3.04859 0.00001 -0.00033 0.00045 0.00012 3.04872 D70 -0.04460 -0.00000 -0.00027 0.00006 -0.00021 -0.04481 D71 0.08857 -0.00001 -0.00133 -0.00030 -0.00163 0.08694 D72 -3.11327 -0.00001 -0.00123 -0.00006 -0.00129 -3.11456 D73 -3.06404 -0.00001 -0.00095 0.00001 -0.00094 -3.06498 D74 0.01730 -0.00000 -0.00086 0.00026 -0.00060 0.01670 D75 0.00255 -0.00001 0.00052 -0.00039 0.00012 0.00267 D76 3.13343 -0.00000 0.00039 -0.00013 0.00026 3.13369 D77 -3.13134 -0.00000 0.00019 -0.00028 -0.00009 -3.13144 D78 -0.00046 0.00000 0.00006 -0.00001 0.00004 -0.00042 D79 -3.07273 -0.00001 -0.00140 -0.00077 -0.00217 -3.07490 D80 0.06954 -0.00001 -0.00139 -0.00076 -0.00215 0.06739 D81 0.08019 -0.00002 -0.00127 -0.00105 -0.00232 0.07787 D82 -3.06073 -0.00002 -0.00125 -0.00104 -0.00229 -3.06302 D83 -3.13849 -0.00000 -0.00000 0.00000 -0.00000 -3.13849 D84 0.00884 -0.00000 -0.00011 -0.00007 -0.00018 0.00865 D85 0.00243 -0.00000 -0.00002 -0.00000 -0.00003 0.00240 D86 -3.13343 -0.00000 -0.00013 -0.00008 -0.00020 -3.13364 D87 3.13868 0.00000 -0.00000 0.00000 -0.00000 3.13868 D88 -0.00137 -0.00000 -0.00000 -0.00001 -0.00001 -0.00138 D89 -0.00225 0.00000 0.00001 0.00001 0.00002 -0.00223 D90 3.14089 -0.00000 0.00001 -0.00001 0.00001 3.14089 D91 -0.00080 -0.00000 0.00002 -0.00003 -0.00001 -0.00081 D92 -3.14074 -0.00000 -0.00003 -0.00000 -0.00003 -3.14076 D93 3.13517 0.00000 0.00012 0.00004 0.00017 3.13534 D94 -0.00476 0.00000 0.00008 0.00007 0.00015 -0.00461 D95 -0.00102 0.00000 -0.00001 0.00006 0.00005 -0.00097 D96 3.14102 0.00000 -0.00004 0.00013 0.00009 3.14110 D97 3.13892 0.00000 0.00003 0.00003 0.00007 3.13899 D98 -0.00223 0.00000 0.00000 0.00010 0.00010 -0.00212 D99 0.00120 -0.00000 0.00000 -0.00006 -0.00006 0.00114 D100 -3.14129 0.00000 0.00002 -0.00000 0.00002 -3.14127 D101 -3.14085 -0.00000 0.00004 -0.00013 -0.00009 -3.14094 D102 -0.00015 -0.00000 0.00005 -0.00007 -0.00002 -0.00016 D103 0.00046 0.00000 -0.00000 0.00003 0.00002 0.00048 D104 3.14048 0.00000 -0.00001 0.00004 0.00003 3.14052 D105 -3.14024 -0.00000 -0.00002 -0.00003 -0.00005 -3.14029 D106 -0.00021 -0.00000 -0.00002 -0.00002 -0.00004 -0.00025 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.012595 0.000006 NO RMS Displacement 0.002932 0.000004 NO Predicted change in Energy=-4.003641D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229092 5.343494 7.760973 2 9 0 -0.197558 7.369092 1.417169 3 9 0 2.997915 10.100278 4.849527 4 8 0 2.755644 5.898654 5.089470 5 1 0 1.812298 5.709120 5.016172 6 7 0 4.876373 6.222390 1.531352 7 7 0 4.823945 8.229793 2.563703 8 7 0 4.704037 7.227754 3.462486 9 7 0 1.902077 7.716851 8.766544 10 7 0 -0.133183 9.169853 15.924977 11 6 0 4.928546 7.574552 1.425997 12 6 0 4.725707 6.043076 2.828127 13 6 0 4.439849 7.510951 4.848442 14 6 0 2.944283 7.291468 5.172647 15 6 0 2.059779 8.057780 4.147633 16 6 0 1.276461 7.348271 3.238454 17 6 0 0.553527 8.060134 2.298915 18 6 0 0.537902 9.451873 2.276035 19 6 0 1.346701 10.157495 3.150446 20 6 0 2.099374 9.443616 4.038772 21 6 0 2.590543 7.820300 6.500328 22 6 0 2.231452 7.104723 7.620593 23 6 0 1.789863 5.502760 9.372116 24 6 0 1.658818 6.848258 9.748309 25 6 0 1.277617 7.324245 11.083181 26 6 0 1.094107 6.439786 12.148994 27 6 0 0.731404 6.910468 13.397129 28 6 0 0.548275 8.281906 13.592688 29 6 0 0.731600 9.175388 12.532924 30 6 0 1.093808 8.694711 11.289734 31 6 0 0.173011 8.772036 14.880372 32 1 0 5.053322 8.089368 0.487910 33 1 0 4.632356 5.105921 3.348375 34 1 0 1.256887 6.269673 3.205699 35 1 0 -0.149571 9.939026 1.590819 36 1 0 2.601642 8.894262 6.620204 37 1 0 1.636857 4.629021 9.983729 38 1 0 1.237275 5.377383 12.016537 39 1 0 0.591149 6.224150 14.218874 40 1 0 0.589159 10.234473 12.689168 41 1 0 1.237270 9.374808 10.463553 42 1 0 4.720132 8.541012 5.032191 43 1 0 5.025259 6.845828 5.479735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087702 0.000000 3 F 5.629796 5.426924 0.000000 4 O 2.778919 4.936535 4.215438 0.000000 5 H 2.800239 4.443855 4.551454 0.964986 0.000000 6 N 6.825594 5.203147 5.438466 4.154816 4.668616 7 N 6.486571 5.222149 3.472477 4.011430 4.630164 8 N 5.305920 5.313091 3.617476 2.865278 3.616953 9 N 2.598256 7.651321 4.714298 4.189904 4.254919 10 N 9.320532 14.619281 11.547080 11.681365 11.608773 11 C 7.238549 5.130228 4.671958 4.577245 5.106877 12 C 5.572744 5.290336 4.851002 3.002612 3.658828 13 C 4.250665 5.770555 2.963747 2.343958 3.190416 14 C 3.317459 4.897020 2.827844 1.407989 1.951845 15 C 4.522416 3.609057 2.354688 2.456239 2.516309 16 C 5.037838 2.343127 3.623880 2.777702 2.476735 17 C 6.326273 1.348756 4.079564 4.160350 3.807264 18 C 7.058573 2.369922 3.618695 5.045707 4.810472 19 C 6.723851 3.628247 2.369948 4.886989 4.846210 20 C 5.539188 4.056149 1.376918 3.755185 3.870941 21 C 2.802578 5.815118 2.844186 2.389666 2.695453 22 C 1.766816 6.667267 4.152063 2.852362 2.984361 23 C 1.677518 8.409174 6.561278 4.408007 4.360887 24 C 2.557153 8.551333 6.030496 4.879504 4.869735 25 C 3.983182 9.778033 7.037345 6.335728 6.301041 26 C 4.663129 10.849150 8.384861 7.272579 7.206027 27 C 6.038603 12.024672 9.400716 8.610373 8.535339 28 C 6.743019 12.232446 9.260133 9.102587 9.042876 29 C 6.300588 11.299825 8.063882 8.380857 8.347724 30 C 4.997167 10.044522 6.861306 7.001637 6.984810 31 C 8.165059 13.541174 10.505339 10.525592 10.458066 32 H 8.271248 5.380898 5.224191 5.590430 6.055987 33 H 5.030223 5.672704 5.465204 2.679904 3.331385 34 H 4.749054 2.554010 4.517398 2.435677 1.974972 35 H 8.052810 2.576240 4.533414 6.083209 5.785678 36 H 3.748080 6.101904 2.178716 3.367571 3.652549 37 H 2.408705 9.179271 7.625429 5.178555 5.086651 38 H 4.369745 10.879901 8.761942 7.110656 7.031772 39 H 6.720335 12.876979 10.421207 9.388132 9.297645 40 H 7.134294 11.657070 8.202443 9.013789 8.991649 41 H 4.953700 9.376496 5.928193 6.577985 6.591046 42 H 4.886272 6.214937 2.330388 3.293106 4.058986 43 H 3.908913 6.637474 3.885709 2.490099 3.439494 6 7 8 9 10 6 N 0.000000 7 N 2.257912 0.000000 8 N 2.183973 1.351395 0.000000 9 N 7.964161 6.875730 6.018574 0.000000 10 N 15.522875 14.282173 13.508668 7.582655 0.000000 11 C 1.357263 1.317064 2.077971 7.941247 15.439771 12 C 1.317755 2.204836 1.344003 6.785220 14.314784 13 C 3.585252 2.425757 1.439052 4.672708 12.097694 14 C 4.258512 3.349652 2.454678 3.766065 11.340712 15 C 4.259904 3.190460 2.854903 4.634161 12.031277 16 C 4.140189 3.717124 3.437003 5.575574 12.893918 17 C 4.759564 4.281982 4.390159 6.615638 13.688412 18 C 5.459527 4.466139 4.869400 6.855508 13.668340 19 C 5.528571 4.018896 4.466817 6.148637 12.897834 20 C 4.937122 3.327534 3.467913 5.037110 12.097154 21 C 5.698162 4.544533 3.747859 2.370744 9.902727 22 C 6.697237 5.793008 4.839284 1.340295 8.878009 23 C 8.457068 7.937055 6.811148 2.298153 7.751494 24 C 8.846624 7.971526 6.994923 1.333225 6.837565 25 C 10.266575 9.272430 8.356115 2.431233 5.370253 26 C 11.273292 10.440000 9.439698 3.704683 4.818460 27 C 12.587728 11.655583 10.704187 4.843867 3.498907 28 C 12.978824 11.828887 11.000117 5.044178 2.586969 29 C 12.121631 10.817893 10.091897 4.205112 3.500557 30 C 10.753892 9.501247 8.743657 2.824181 4.818375 31 C 14.381190 13.176704 12.380756 6.440650 1.158971 32 H 2.146087 2.093144 3.116486 8.865941 16.320856 33 H 2.146536 3.226606 2.126108 6.605145 14.049798 34 H 3.988277 4.120453 3.587019 5.782179 13.119580 35 H 6.251162 5.348256 5.866144 7.787063 14.354789 36 H 6.181401 4.672831 4.143488 2.546069 9.702269 37 H 9.191081 8.841939 7.660785 3.329651 7.684440 38 H 11.130866 10.505071 9.413506 4.059252 5.615771 39 H 13.391653 12.561138 11.559540 5.802981 3.480318 40 H 12.608484 11.156934 10.540599 4.842432 3.482191 41 H 10.147169 8.751167 8.102053 2.463865 5.634474 42 H 4.201939 2.490194 2.046675 4.750376 11.941645 43 H 4.000072 3.234058 2.078063 4.616932 11.879128 11 12 13 14 15 11 C 0.000000 12 C 2.086272 0.000000 13 C 3.457745 2.513572 0.000000 14 C 4.249096 3.198238 1.545962 0.000000 15 C 3.983797 3.592673 2.540647 1.555711 0.000000 16 C 4.083372 3.710687 3.553245 2.554595 1.394129 17 C 4.487602 4.664298 4.680298 3.816399 2.384651 18 C 4.850222 5.427929 5.060598 4.341472 2.786124 19 C 4.740774 5.333855 4.410776 3.854306 2.431391 20 C 4.280679 4.463963 3.141431 2.575129 1.390669 21 C 5.592449 4.604618 2.498870 1.472254 2.423485 22 C 6.772598 5.506009 3.567472 2.556452 3.605447 23 C 8.791158 7.192699 5.614167 4.708259 5.822044 24 C 8.971037 7.612033 5.672917 4.773420 5.743804 25 C 10.327301 9.037513 6.993321 6.141113 7.017954 26 C 11.444356 10.011216 8.101816 7.267595 8.220231 27 C 12.702953 11.331842 9.337729 8.525498 9.414568 28 C 12.950502 11.761763 9.602112 8.810160 9.567860 29 C 11.980855 10.952049 8.693258 7.913205 8.563073 30 C 10.642053 9.582310 7.354422 6.543097 7.235219 31 C 14.320240 13.169315 10.974327 10.203527 10.920702 32 H 1.077317 3.125901 4.441302 5.199178 4.728200 33 H 3.142833 1.075933 2.841026 3.309708 3.996302 34 H 4.283822 3.496659 3.790861 2.785723 2.174672 35 H 5.604033 6.362208 6.129472 5.423190 3.867507 36 H 5.842594 5.198150 2.903738 2.186727 2.665882 37 H 9.630481 7.921060 6.521768 5.651947 6.781982 38 H 11.428586 9.850847 8.135734 7.308655 8.353484 39 H 13.575504 12.119261 10.211432 9.408010 10.341614 40 H 12.359793 11.485598 9.149992 8.408685 8.936360 41 H 9.926927 9.031576 6.727552 5.936994 6.503994 42 H 3.739267 3.331308 1.083212 2.175943 2.844896 43 H 4.119853 2.786606 1.087945 2.150200 3.469495 16 17 18 19 20 16 C 0.000000 17 C 1.382794 0.000000 18 C 2.428346 1.392015 0.000000 19 C 2.811480 2.398573 1.384433 0.000000 20 C 2.389177 2.707539 2.354889 1.365746 0.000000 21 C 3.548160 4.675343 4.971923 4.269816 2.989257 22 C 4.491600 5.661140 6.077955 5.484926 4.279873 23 C 6.425830 7.622261 8.216889 7.782809 6.638577 24 C 6.540216 7.627830 7.991880 7.387845 6.287192 25 C 7.844764 8.844726 9.090644 8.423797 7.402075 26 C 8.958589 9.997090 10.337183 9.739560 8.706851 27 C 10.182703 11.159020 11.409423 10.766443 9.791171 28 C 10.421712 11.295952 11.376976 10.639348 9.748476 29 C 9.488014 10.296138 10.262444 9.453771 8.607751 30 C 8.165132 9.029365 9.062511 8.273555 7.358565 31 C 11.780448 12.607325 12.627931 11.869633 11.031871 32 H 4.730686 4.850644 5.044088 5.010517 4.813359 33 H 4.037603 5.144471 6.066445 6.029353 5.070330 34 H 1.079272 2.126669 3.392287 3.889251 3.387877 35 H 3.385304 2.127435 1.086028 2.172325 3.360901 36 H 3.947458 4.854285 4.841669 3.899981 2.686606 37 H 7.281685 8.485430 9.158393 8.794429 7.663992 38 H 8.996704 10.104299 10.581492 10.073183 8.995677 39 H 11.059066 12.060584 12.371437 11.770818 10.783051 40 H 9.905480 10.615384 10.442626 9.569065 8.816777 41 H 7.504029 8.298023 8.217695 7.355685 6.482729 42 H 4.061895 5.006260 5.090885 4.187363 2.944477 43 H 4.396507 5.620369 6.098487 5.470330 4.169614 21 22 23 24 25 21 C 0.000000 22 C 1.376950 0.000000 23 C 3.776142 2.414356 0.000000 24 C 3.516015 2.218301 1.403232 0.000000 25 C 4.792952 3.598264 2.551067 1.467569 0.000000 26 C 6.004379 4.716153 3.012166 2.499807 1.397104 27 C 7.200699 5.971285 4.393485 3.765349 2.413279 28 C 7.394965 6.315438 5.203693 4.250635 2.783286 29 C 6.456327 5.537888 4.959720 3.745577 2.413840 30 C 5.093450 4.157510 3.788179 2.470752 1.398080 31 C 8.773563 7.727968 6.606304 5.678610 4.211284 32 H 6.502834 7.733541 9.811719 9.940725 11.273914 33 H 4.633752 5.292580 6.672534 7.268894 8.717939 34 H 3.877843 4.597650 6.236739 6.580430 7.947784 35 H 6.008369 7.075360 9.164629 8.908858 9.948813 36 H 1.080689 2.083332 4.442329 3.854879 4.912857 37 H 4.819530 3.473767 1.077452 2.231798 2.932930 38 H 6.182859 4.826636 2.704448 2.736061 2.159410 39 H 8.131497 6.855896 5.044639 4.638468 3.393232 40 H 6.937976 6.179232 5.902002 4.610778 3.394495 41 H 4.467102 3.771486 4.060708 2.659461 2.142516 42 H 2.685144 3.867335 6.054122 5.871867 7.067242 43 H 2.814080 3.529257 5.236625 5.436327 6.758129 26 27 28 29 30 26 C 0.000000 27 C 1.382366 0.000000 28 C 2.403246 1.397363 0.000000 29 C 2.786097 2.424194 1.398219 0.000000 30 C 2.413092 2.784955 2.402417 1.381219 0.000000 31 C 3.707861 2.444841 1.427998 2.446472 3.707630 32 H 12.424869 13.664433 13.858850 12.842862 11.520573 33 H 9.578585 10.929377 11.476609 10.776475 9.405633 34 H 8.946394 10.225067 10.603809 9.783468 8.441507 35 H 11.192250 12.220361 12.135810 11.004057 9.857143 36 H 6.234151 7.304789 7.294301 6.207766 4.910998 37 H 2.874338 4.204300 5.249111 5.290307 4.304694 38 H 1.080158 2.124215 3.375682 3.866162 3.399042 39 H 2.140998 1.079800 2.151351 3.401759 3.864738 40 H 3.866059 3.401537 2.151869 1.079982 2.141017 41 H 3.387560 3.864550 3.385356 2.139572 1.079671 42 H 8.259061 9.409613 9.526470 8.518910 7.233996 43 H 7.752279 9.007024 9.376870 8.579617 7.254706 31 32 33 34 35 31 C 0.000000 32 H 15.212706 0.000000 33 H 12.896244 4.154567 0.000000 34 H 11.988936 5.011046 3.573299 0.000000 35 H 13.344592 5.630963 7.022444 4.248542 0.000000 36 H 8.610666 6.653091 5.401869 4.511727 5.827127 37 H 6.579097 10.668497 7.295778 6.984112 10.091007 38 H 4.567042 12.442923 9.313286 8.855927 11.464184 39 H 2.665359 14.557796 11.651161 11.033373 13.183958 40 H 2.667073 13.168178 11.397364 10.300567 11.126830 41 H 4.583041 10.757698 8.965254 7.894219 8.998171 42 H 10.849716 4.578809 3.826590 4.526491 6.124662 43 H 10.752978 5.144463 2.779271 4.438899 7.174288 36 37 38 39 40 36 H 0.000000 37 H 5.516919 0.000000 38 H 6.584098 2.202730 0.000000 39 H 8.301288 4.644824 2.446381 0.000000 40 H 6.532884 6.311748 4.946091 4.292167 0.000000 41 H 4.106552 4.786690 4.288493 4.944346 2.472333 42 H 2.671061 7.023389 8.421397 10.334965 8.863523 43 H 3.372042 6.056522 7.696423 9.819387 9.117994 41 42 43 41 H 0.000000 42 H 6.505785 0.000000 43 H 6.751522 1.779620 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354504 0.0584429 0.0556338 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0910680142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0558785899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-108671.chk" B after Tr= 0.001726 -0.000890 0.000281 Rot= 1.000000 0.000013 -0.000004 -0.000069 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 4.00D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3434 1155. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3168 984. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603678 A.U. after 10 cycles NFock= 10 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 -0.000028684 0.000018897 -0.000025883 2 9 -0.000019432 -0.000004758 -0.000012792 3 9 -0.000004491 -0.000033278 -0.000008403 4 8 0.000028800 0.000024244 -0.000020102 5 1 -0.000021826 -0.000005973 0.000023804 6 7 0.000044340 -0.000003518 -0.000007449 7 7 0.000051299 0.000019515 0.000015427 8 7 0.000012323 0.000013302 -0.000010508 9 7 -0.000023049 0.000018900 0.000024613 10 7 0.000060332 0.000003882 -0.000000712 11 6 -0.000077813 -0.000023871 0.000011787 12 6 -0.000024541 -0.000001491 -0.000000397 13 6 0.000007911 0.000031912 -0.000011368 14 6 -0.000094457 -0.000086870 0.000053146 15 6 0.000012919 0.000083853 -0.000021449 16 6 -0.000004602 -0.000033811 -0.000016181 17 6 0.000021232 0.000042648 0.000029695 18 6 -0.000021603 -0.000034528 -0.000016317 19 6 -0.000017329 0.000017781 -0.000027324 20 6 0.000049609 -0.000037045 0.000066597 21 6 0.000042125 0.000009203 -0.000029409 22 6 0.000039190 -0.000048766 -0.000008157 23 6 0.000029904 -0.000021728 0.000016814 24 6 -0.000014349 0.000023045 -0.000015821 25 6 0.000006045 0.000002849 -0.000003925 26 6 -0.000013820 0.000004616 0.000011345 27 6 0.000011839 0.000000282 -0.000013240 28 6 0.000051445 0.000004701 -0.000002651 29 6 0.000009705 -0.000010537 0.000003371 30 6 0.000002197 0.000006668 0.000002452 31 6 -0.000106243 -0.000010692 0.000002019 32 1 0.000000107 -0.000000743 -0.000000111 33 1 -0.000000275 -0.000005091 -0.000005235 34 1 -0.000007149 0.000006257 -0.000010329 35 1 0.000002881 0.000012549 -0.000004491 36 1 -0.000006723 0.000011829 0.000002975 37 1 0.000004236 -0.000003221 -0.000001475 38 1 -0.000003030 -0.000005025 -0.000001790 39 1 0.000002761 -0.000004239 0.000004730 40 1 0.000004688 0.000004447 0.000002643 41 1 0.000001155 0.000000527 0.000001684 42 1 -0.000005536 0.000021002 0.000004102 43 1 -0.000002094 -0.000007724 -0.000001682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106243 RMS 0.000027111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095771 RMS 0.000015483 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 DE= -2.91D-07 DEPred=-4.00D-07 R= 7.26D-01 Trust test= 7.26D-01 RLast= 8.72D-03 DXMaxT set to 1.54D-01 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00274 0.00482 0.00975 0.01209 0.01237 Eigenvalues --- 0.01370 0.01474 0.01611 0.01695 0.01834 Eigenvalues --- 0.01844 0.01885 0.02058 0.02090 0.02113 Eigenvalues --- 0.02126 0.02148 0.02178 0.02187 0.02192 Eigenvalues --- 0.02207 0.02223 0.02225 0.02251 0.02258 Eigenvalues --- 0.02258 0.02260 0.02294 0.02356 0.02385 Eigenvalues --- 0.02491 0.02525 0.02544 0.02695 0.03280 Eigenvalues --- 0.04135 0.05357 0.05534 0.06140 0.07487 Eigenvalues --- 0.08267 0.08430 0.09319 0.11968 0.12732 Eigenvalues --- 0.15839 0.15892 0.15994 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16022 0.16067 0.16126 Eigenvalues --- 0.16148 0.17201 0.18579 0.22004 0.22068 Eigenvalues --- 0.22960 0.23050 0.23536 0.23660 0.23737 Eigenvalues --- 0.23772 0.24021 0.24791 0.24961 0.25019 Eigenvalues --- 0.25091 0.25101 0.25725 0.25866 0.26496 Eigenvalues --- 0.27372 0.28290 0.30196 0.33336 0.34814 Eigenvalues --- 0.34869 0.35114 0.35455 0.35603 0.35797 Eigenvalues --- 0.35877 0.35912 0.35947 0.36004 0.36066 Eigenvalues --- 0.36301 0.36364 0.36612 0.37265 0.37878 Eigenvalues --- 0.40451 0.41317 0.42181 0.42627 0.42956 Eigenvalues --- 0.43386 0.44267 0.45188 0.46128 0.46290 Eigenvalues --- 0.46953 0.47197 0.47328 0.47522 0.49028 Eigenvalues --- 0.49354 0.50424 0.52090 0.52473 0.53081 Eigenvalues --- 0.54167 0.54381 0.54968 0.56577 0.57029 Eigenvalues --- 0.60703 0.67346 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.97263761D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84171 0.79580 -0.43205 -0.23009 0.02913 RFO-DIIS coefs: -0.00503 -0.00708 0.00761 Iteration 1 RMS(Cart)= 0.00129580 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33880 -0.00002 -0.00000 -0.00004 -0.00005 3.33875 R2 3.17005 0.00001 -0.00006 -0.00001 -0.00007 3.16998 R3 2.54878 0.00002 -0.00002 0.00006 0.00004 2.54882 R4 2.60200 -0.00002 -0.00002 0.00001 -0.00000 2.60199 R5 1.82356 0.00002 -0.00006 0.00006 -0.00000 1.82356 R6 2.66071 -0.00002 0.00018 -0.00012 0.00006 2.66077 R7 2.56485 -0.00001 0.00003 -0.00001 0.00002 2.56487 R8 2.49020 -0.00001 0.00006 -0.00004 0.00001 2.49021 R9 2.55377 -0.00001 0.00004 -0.00004 -0.00001 2.55376 R10 2.48889 0.00001 -0.00001 0.00000 -0.00001 2.48888 R11 2.53980 0.00001 -0.00003 0.00002 -0.00001 2.53979 R12 2.71941 -0.00001 0.00005 -0.00005 0.00000 2.71942 R13 2.53279 0.00002 0.00001 0.00004 0.00005 2.53284 R14 2.51943 -0.00001 0.00005 -0.00008 -0.00002 2.51941 R15 2.19014 -0.00001 0.00002 -0.00002 -0.00000 2.19014 R16 2.03583 -0.00000 0.00001 -0.00001 0.00000 2.03583 R17 2.03322 0.00000 -0.00002 0.00003 0.00000 2.03322 R18 2.92144 0.00003 0.00007 0.00005 0.00013 2.92157 R19 2.04697 0.00002 -0.00000 0.00004 0.00003 2.04701 R20 2.05592 0.00000 -0.00002 0.00002 0.00000 2.05592 R21 2.93987 0.00001 -0.00021 0.00012 -0.00009 2.93977 R22 2.78216 -0.00004 -0.00003 0.00000 -0.00003 2.78212 R23 2.63452 0.00003 -0.00012 0.00012 -0.00000 2.63452 R24 2.62798 -0.00006 0.00001 -0.00004 -0.00003 2.62795 R25 2.61310 0.00001 0.00003 0.00000 0.00003 2.61313 R26 2.03953 -0.00000 0.00000 -0.00000 -0.00000 2.03953 R27 2.63053 -0.00002 0.00002 -0.00009 -0.00006 2.63046 R28 2.61620 0.00001 -0.00003 0.00007 0.00004 2.61624 R29 2.05230 0.00001 -0.00003 0.00004 0.00001 2.05231 R30 2.58089 0.00004 -0.00013 0.00015 0.00002 2.58090 R31 2.60206 -0.00001 -0.00007 0.00003 -0.00004 2.60202 R32 2.04221 0.00001 -0.00001 0.00003 0.00001 2.04222 R33 2.65172 0.00003 -0.00002 0.00008 0.00006 2.65178 R34 2.03609 0.00000 -0.00000 0.00001 0.00001 2.03610 R35 2.77330 0.00000 0.00001 -0.00003 -0.00002 2.77328 R36 2.64014 0.00000 0.00001 -0.00001 -0.00000 2.64014 R37 2.64199 0.00001 -0.00002 0.00001 -0.00001 2.64198 R38 2.61229 -0.00001 0.00004 -0.00003 0.00001 2.61231 R39 2.04120 0.00000 -0.00003 0.00003 -0.00000 2.04120 R40 2.64063 -0.00000 -0.00001 -0.00001 -0.00001 2.64062 R41 2.04053 0.00001 -0.00002 0.00002 0.00000 2.04053 R42 2.64225 -0.00000 0.00001 -0.00002 -0.00000 2.64225 R43 2.69853 0.00001 -0.00003 0.00005 0.00002 2.69854 R44 2.61013 -0.00000 0.00001 0.00000 0.00001 2.61014 R45 2.04087 0.00000 -0.00002 0.00002 -0.00000 2.04087 R46 2.04028 -0.00000 -0.00001 0.00001 0.00000 2.04028 A1 1.55281 -0.00000 0.00002 -0.00002 0.00000 1.55281 A2 1.90684 0.00000 -0.00009 0.00005 -0.00004 1.90680 A3 1.78887 -0.00001 0.00007 -0.00010 -0.00003 1.78884 A4 1.78510 -0.00002 0.00019 -0.00022 -0.00004 1.78506 A5 1.91585 0.00001 -0.00012 0.00016 0.00003 1.91588 A6 2.10704 0.00000 0.00005 -0.00006 -0.00001 2.10703 A7 2.25364 -0.00001 0.00006 -0.00011 -0.00005 2.25359 A8 1.95724 -0.00001 0.00006 -0.00007 -0.00001 1.95723 A9 2.01034 0.00002 -0.00017 0.00021 0.00004 2.01038 A10 2.15091 -0.00001 0.00005 -0.00009 -0.00004 2.15087 A11 2.12191 -0.00001 0.00011 -0.00012 -0.00001 2.12191 A12 1.92450 -0.00000 0.00004 -0.00004 -0.00001 1.92450 A13 2.21966 -0.00001 0.00005 -0.00005 -0.00000 2.21965 A14 2.13902 0.00001 -0.00008 0.00009 0.00001 2.13903 A15 1.93011 0.00001 0.00002 -0.00003 -0.00001 1.93011 A16 1.87864 0.00000 -0.00011 0.00012 0.00001 1.87866 A17 1.91745 -0.00001 0.00013 -0.00015 -0.00003 1.91743 A18 1.92810 -0.00001 -0.00003 0.00001 -0.00002 1.92808 A19 1.88816 -0.00000 0.00007 -0.00004 0.00004 1.88820 A20 1.92165 0.00001 -0.00008 0.00008 -0.00000 1.92165 A21 1.83140 0.00003 -0.00001 0.00001 0.00000 1.83140 A22 1.95215 0.00001 0.00007 0.00003 0.00010 1.95225 A23 1.95672 0.00000 -0.00055 0.00048 -0.00007 1.95665 A24 1.91975 -0.00003 -0.00013 -0.00010 -0.00023 1.91952 A25 1.95041 -0.00004 0.00002 -0.00033 -0.00030 1.95010 A26 1.85525 0.00003 0.00057 -0.00010 0.00047 1.85572 A27 2.09260 0.00005 0.00006 -0.00001 0.00005 2.09266 A28 2.12499 -0.00007 -0.00004 0.00000 -0.00004 2.12495 A29 2.06247 0.00002 -0.00003 0.00001 -0.00002 2.06246 A30 2.06560 -0.00002 0.00010 -0.00008 0.00002 2.06562 A31 2.13956 0.00002 -0.00015 0.00013 -0.00003 2.13953 A32 2.07645 -0.00000 0.00006 -0.00005 0.00001 2.07646 A33 2.06186 -0.00000 -0.00003 0.00002 -0.00001 2.06185 A34 2.08893 -0.00001 0.00012 -0.00010 0.00002 2.08895 A35 2.13144 0.00001 -0.00009 0.00009 -0.00000 2.13144 A36 2.08592 -0.00001 -0.00006 0.00005 -0.00001 2.08591 A37 2.05550 0.00001 -0.00001 0.00002 0.00001 2.05552 A38 2.14087 -0.00000 0.00007 -0.00007 0.00000 2.14087 A39 2.05597 -0.00000 0.00012 -0.00012 0.00000 2.05598 A40 2.03503 -0.00003 -0.00000 -0.00001 -0.00002 2.03501 A41 2.08673 0.00003 0.00007 -0.00006 0.00001 2.08674 A42 2.16049 -0.00001 -0.00006 0.00007 0.00000 2.16050 A43 2.22646 -0.00002 -0.00021 0.00019 -0.00002 2.22644 A44 2.04264 0.00001 0.00013 -0.00006 0.00007 2.04271 A45 2.01405 0.00001 0.00008 -0.00013 -0.00005 2.01399 A46 1.96818 0.00001 -0.00005 0.00006 0.00001 1.96819 A47 2.19325 -0.00001 -0.00006 0.00013 0.00007 2.19332 A48 2.12041 -0.00001 0.00012 -0.00019 -0.00007 2.12034 A49 1.95300 -0.00000 0.00005 -0.00002 0.00002 1.95303 A50 2.10062 -0.00000 -0.00005 0.00000 -0.00004 2.10057 A51 2.22954 0.00001 -0.00000 0.00002 0.00002 2.22956 A52 1.99351 0.00000 -0.00007 0.00004 -0.00003 1.99348 A53 2.10121 -0.00000 0.00002 -0.00003 -0.00001 2.10120 A54 2.18842 -0.00000 0.00005 -0.00001 0.00004 2.18846 A55 2.12079 -0.00001 0.00004 -0.00004 -0.00001 2.12079 A56 2.07883 0.00001 -0.00003 0.00003 0.00000 2.07884 A57 2.08356 -0.00000 -0.00001 0.00001 0.00000 2.08356 A58 2.10332 0.00000 0.00000 -0.00001 -0.00001 2.10331 A59 2.10796 -0.00000 0.00002 -0.00001 0.00001 2.10797 A60 2.07189 -0.00000 -0.00003 0.00002 -0.00001 2.07189 A61 2.08854 0.00000 -0.00001 0.00001 -0.00000 2.08854 A62 2.09993 -0.00000 -0.00000 -0.00001 -0.00001 2.09992 A63 2.09472 -0.00000 0.00001 -0.00001 0.00001 2.09473 A64 2.09891 0.00000 0.00001 -0.00000 0.00001 2.09892 A65 2.09151 -0.00000 -0.00001 0.00001 0.00000 2.09151 A66 2.09277 -0.00000 -0.00000 -0.00001 -0.00001 2.09276 A67 2.08770 0.00000 -0.00002 0.00001 -0.00001 2.08770 A68 2.09405 -0.00000 0.00002 -0.00001 0.00001 2.09406 A69 2.10143 -0.00000 -0.00000 0.00000 0.00000 2.10143 A70 2.10434 -0.00000 0.00002 -0.00002 0.00000 2.10434 A71 2.07939 0.00000 0.00000 0.00002 0.00002 2.07941 A72 2.09945 0.00000 -0.00002 0.00000 -0.00002 2.09943 A73 3.14176 0.00001 -0.00004 0.00011 0.00007 3.14183 A74 3.13978 0.00010 0.00085 0.00091 0.00176 3.14154 D1 -0.00537 -0.00002 0.00018 -0.00050 -0.00032 -0.00569 D2 3.08082 -0.00001 0.00028 -0.00032 -0.00004 3.08079 D3 0.00150 0.00002 -0.00023 0.00055 0.00031 0.00181 D4 3.13623 0.00001 -0.00006 0.00022 0.00016 3.13639 D5 -2.84626 -0.00002 0.00073 -0.00069 0.00004 -2.84622 D6 -0.76546 -0.00004 0.00061 -0.00079 -0.00018 -0.76565 D7 1.31658 0.00001 0.00101 -0.00057 0.00044 1.31702 D8 0.00277 0.00003 0.00030 0.00004 0.00034 0.00311 D9 3.13687 -0.00000 -0.00000 -0.00004 -0.00004 3.13683 D10 -0.01107 -0.00002 -0.00011 -0.00010 -0.00021 -0.01127 D11 3.13339 -0.00001 -0.00004 -0.00004 -0.00008 3.13331 D12 -0.01301 0.00002 0.00026 -0.00010 0.00017 -0.01285 D13 -3.04167 0.00002 0.00034 0.00009 0.00043 -3.04124 D14 0.00634 -0.00003 -0.00035 0.00003 -0.00032 0.00602 D15 -3.12789 0.00000 -0.00006 0.00011 0.00005 -3.12784 D16 0.01594 -0.00000 -0.00010 0.00013 0.00003 0.01597 D17 -3.12836 -0.00001 -0.00017 0.00008 -0.00009 -3.12845 D18 3.03233 -0.00000 -0.00019 -0.00007 -0.00026 3.03207 D19 -0.11197 -0.00001 -0.00025 -0.00012 -0.00038 -0.11235 D20 1.75946 -0.00000 -0.00027 0.00009 -0.00018 1.75928 D21 -0.34823 0.00000 -0.00018 0.00001 -0.00017 -0.34840 D22 -2.44069 -0.00000 -0.00009 -0.00007 -0.00016 -2.44085 D23 -1.24500 -0.00000 -0.00017 0.00030 0.00013 -1.24487 D24 2.93050 0.00000 -0.00008 0.00022 0.00015 2.93064 D25 0.83804 -0.00000 0.00002 0.00014 0.00016 0.83819 D26 0.00789 0.00001 -0.00006 0.00029 0.00023 0.00812 D27 -3.08092 0.00000 -0.00016 0.00011 -0.00004 -3.08097 D28 -0.00683 0.00000 -0.00012 0.00013 0.00001 -0.00682 D29 -3.13843 -0.00000 -0.00008 -0.00005 -0.00014 -3.13857 D30 1.21206 0.00000 -0.00001 -0.00018 -0.00019 1.21187 D31 -0.89033 -0.00001 -0.00003 -0.00016 -0.00019 -0.89052 D32 -2.94666 -0.00000 -0.00067 0.00023 -0.00044 -2.94710 D33 -2.99313 0.00001 -0.00015 -0.00004 -0.00019 -2.99332 D34 1.18766 -0.00001 -0.00017 -0.00002 -0.00019 1.18747 D35 -0.86867 0.00000 -0.00081 0.00037 -0.00044 -0.86910 D36 -0.88858 0.00000 -0.00023 0.00005 -0.00018 -0.88875 D37 -2.99097 -0.00001 -0.00024 0.00007 -0.00018 -2.99114 D38 1.23589 0.00000 -0.00089 0.00046 -0.00042 1.23547 D39 -0.06853 0.00000 -0.00039 0.00007 -0.00032 -0.06884 D40 -3.12375 0.00001 -0.00016 -0.00004 -0.00020 -3.12395 D41 1.95932 0.00002 -0.00043 0.00004 -0.00040 1.95893 D42 -1.09590 0.00003 -0.00020 -0.00007 -0.00027 -1.09618 D43 -2.20947 -0.00002 -0.00013 -0.00048 -0.00061 -2.21008 D44 1.01849 -0.00002 0.00010 -0.00058 -0.00049 1.01800 D45 0.10311 -0.00001 0.00040 0.00011 0.00051 0.10362 D46 -3.02801 -0.00001 0.00022 0.00003 0.00025 -3.02776 D47 -1.94741 -0.00002 0.00076 -0.00001 0.00075 -1.94666 D48 1.20466 -0.00002 0.00058 -0.00009 0.00049 1.20515 D49 2.24117 0.00003 0.00054 0.00036 0.00091 2.24208 D50 -0.88995 0.00003 0.00036 0.00028 0.00065 -0.88930 D51 -3.08691 0.00000 0.00003 -0.00002 0.00001 -3.08691 D52 -0.00642 0.00000 0.00019 -0.00002 0.00016 -0.00626 D53 -0.02862 -0.00000 -0.00020 0.00009 -0.00011 -0.02873 D54 3.05187 -0.00000 -0.00004 0.00008 0.00005 3.05191 D55 0.04113 0.00000 0.00013 -0.00013 -0.00000 0.04113 D56 3.13597 -0.00000 0.00015 -0.00021 -0.00006 3.13591 D57 -3.01553 0.00001 0.00035 -0.00024 0.00012 -3.01541 D58 0.07930 -0.00000 0.00038 -0.00032 0.00006 0.07936 D59 3.13588 0.00000 0.00014 -0.00019 -0.00005 3.13583 D60 -0.05279 0.00000 -0.00004 0.00017 0.00013 -0.05266 D61 0.05313 0.00000 -0.00001 -0.00019 -0.00020 0.05293 D62 -3.13554 0.00000 -0.00019 0.00017 -0.00002 -3.13556 D63 -3.10116 -0.00000 -0.00006 0.00016 0.00009 -3.10107 D64 0.08464 -0.00000 -0.00006 -0.00003 -0.00009 0.08455 D65 0.08822 -0.00000 0.00013 -0.00022 -0.00009 0.08813 D66 -3.00916 -0.00001 0.00013 -0.00041 -0.00027 -3.00943 D67 -0.03858 -0.00000 0.00003 -0.00000 0.00003 -0.03855 D68 3.05654 0.00000 0.00002 0.00020 0.00022 3.05677 D69 3.04872 -0.00000 -0.00027 0.00019 -0.00008 3.04864 D70 -0.04481 0.00001 -0.00029 0.00027 -0.00002 -0.04483 D71 0.08694 -0.00001 -0.00089 0.00014 -0.00076 0.08619 D72 -3.11456 0.00000 -0.00078 0.00034 -0.00045 -3.11501 D73 -3.06498 -0.00001 -0.00072 0.00021 -0.00050 -3.06548 D74 0.01670 0.00000 -0.00061 0.00042 -0.00019 0.01651 D75 0.00267 -0.00001 0.00026 -0.00052 -0.00026 0.00241 D76 3.13369 -0.00001 0.00022 -0.00032 -0.00010 3.13359 D77 -3.13144 -0.00000 0.00007 -0.00016 -0.00009 -3.13152 D78 -0.00042 0.00000 0.00003 0.00004 0.00007 -0.00035 D79 -3.07490 -0.00001 -0.00072 -0.00033 -0.00106 -3.07596 D80 0.06739 -0.00001 -0.00074 -0.00031 -0.00105 0.06634 D81 0.07787 -0.00001 -0.00068 -0.00054 -0.00123 0.07665 D82 -3.06302 -0.00001 -0.00070 -0.00051 -0.00121 -3.06423 D83 -3.13849 -0.00000 -0.00002 -0.00000 -0.00002 -3.13851 D84 0.00865 -0.00000 -0.00008 -0.00003 -0.00010 0.00855 D85 0.00240 -0.00000 -0.00000 -0.00003 -0.00003 0.00237 D86 -3.13364 -0.00000 -0.00006 -0.00005 -0.00012 -3.13375 D87 3.13868 0.00000 0.00001 0.00001 0.00002 3.13869 D88 -0.00138 0.00000 0.00002 -0.00002 0.00000 -0.00138 D89 -0.00223 0.00000 -0.00000 0.00003 0.00003 -0.00220 D90 3.14089 0.00000 0.00001 0.00001 0.00002 3.14091 D91 -0.00081 0.00000 0.00001 0.00002 0.00003 -0.00078 D92 -3.14076 -0.00000 -0.00002 -0.00001 -0.00002 -3.14079 D93 3.13534 0.00000 0.00007 0.00005 0.00012 3.13546 D94 -0.00461 0.00000 0.00004 0.00002 0.00006 -0.00455 D95 -0.00097 -0.00000 -0.00002 -0.00002 -0.00003 -0.00101 D96 3.14110 -0.00001 -0.00004 -0.00005 -0.00009 3.14101 D97 3.13899 -0.00000 0.00001 0.00001 0.00002 3.13901 D98 -0.00212 -0.00000 -0.00001 -0.00003 -0.00003 -0.00216 D99 0.00114 0.00000 0.00001 0.00002 0.00003 0.00117 D100 -3.14127 0.00000 0.00002 -0.00000 0.00002 -3.14126 D101 -3.14094 0.00001 0.00003 0.00006 0.00009 -3.14085 D102 -0.00016 0.00000 0.00004 0.00003 0.00007 -0.00009 D103 0.00048 -0.00000 -0.00000 -0.00003 -0.00003 0.00044 D104 3.14052 -0.00000 -0.00001 -0.00001 -0.00002 3.14050 D105 -3.14029 0.00000 -0.00001 -0.00001 -0.00001 -3.14031 D106 -0.00025 0.00000 -0.00002 0.00002 -0.00000 -0.00026 Item Value Threshold Converged? Maximum Force 0.000096 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.005475 0.000006 NO RMS Displacement 0.001296 0.000004 NO Predicted change in Energy=-2.668355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228466 5.343572 7.760914 2 9 0 -0.195433 7.368621 1.414274 3 9 0 2.996117 10.100512 4.849738 4 8 0 2.754821 5.898879 5.089495 5 1 0 1.811561 5.709114 5.015702 6 7 0 4.877063 6.222183 1.532649 7 7 0 4.823647 8.229931 2.564350 8 7 0 4.703791 7.228127 3.463396 9 7 0 1.901217 7.716854 8.766605 10 7 0 -0.130286 9.169717 15.926075 11 6 0 4.928582 7.574346 1.426877 12 6 0 4.726029 6.043248 2.829441 13 6 0 4.438772 7.511659 4.849126 14 6 0 2.943037 7.291786 5.172604 15 6 0 2.059168 8.057824 4.146912 16 6 0 1.276928 7.348158 3.236933 17 6 0 0.554557 8.059870 2.296822 18 6 0 0.538547 9.451572 2.274007 19 6 0 1.346351 10.157382 3.149220 20 6 0 2.098444 9.443663 4.038178 21 6 0 2.588968 7.820503 6.500223 22 6 0 2.230508 7.104779 7.620573 23 6 0 1.790006 5.502736 9.372238 24 6 0 1.658545 6.848219 9.748460 25 6 0 1.277705 7.324135 11.083448 26 6 0 1.093596 6.439531 12.149034 27 6 0 0.731264 6.910156 13.397306 28 6 0 0.549085 8.281665 13.593208 29 6 0 0.733017 9.175294 12.533675 30 6 0 1.094846 8.694671 11.290347 31 6 0 0.174098 8.771729 14.881006 32 1 0 5.053462 8.088891 0.488655 33 1 0 4.632901 5.106228 3.349977 34 1 0 1.257687 6.269556 3.204123 35 1 0 -0.148313 9.938578 1.588064 36 1 0 2.599457 8.894477 6.620107 37 1 0 1.637571 4.628931 9.983911 38 1 0 1.235922 5.377051 12.016292 39 1 0 0.590523 6.223720 14.218870 40 1 0 0.591323 10.234438 12.690188 41 1 0 1.238750 9.374892 10.464344 42 1 0 4.718614 8.541885 5.032722 43 1 0 5.024087 6.846919 5.480910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089144 0.000000 3 F 5.629628 5.426936 0.000000 4 O 2.778831 4.936739 4.215379 0.000000 5 H 2.800647 4.444353 4.551383 0.964984 0.000000 6 N 6.824831 5.201784 5.438977 4.154466 4.668212 7 N 6.486164 5.220699 3.473030 4.011259 4.629936 8 N 5.305416 5.312348 3.617829 2.865236 3.616911 9 N 2.598264 7.653363 4.714072 4.189846 4.255388 10 N 9.320566 14.623288 11.546688 11.681340 11.609598 11 C 7.237887 5.128159 4.672463 4.576810 5.106327 12 C 5.571966 5.289622 4.851349 3.002390 3.658621 13 C 4.250243 5.770141 2.963682 2.344040 3.190478 14 C 3.317454 4.897034 2.827720 1.408020 1.951846 15 C 4.522924 3.609091 2.354657 2.456305 2.516454 16 C 5.038869 2.343150 3.623839 2.777870 2.477159 17 C 6.327445 1.348778 4.079561 4.160537 3.807679 18 C 7.059579 2.369927 3.618724 5.045837 4.810764 19 C 6.724480 3.628267 2.369964 4.887054 4.846366 20 C 5.539533 4.056173 1.376916 3.755208 3.871009 21 C 2.802587 5.815838 2.843995 2.389624 2.695575 22 C 1.766792 6.668804 4.151878 2.852272 2.984753 23 C 1.677482 8.411462 6.561041 4.407913 4.361475 24 C 2.557168 8.553754 6.030255 4.879449 4.870315 25 C 3.983191 9.780851 7.037069 6.335669 6.301653 26 C 4.663116 10.851723 8.384634 7.272488 7.206484 27 C 6.038602 12.027552 9.400470 8.610296 8.535855 28 C 6.743023 12.235783 9.259829 9.102531 9.043531 29 C 6.300611 11.303413 8.063531 8.380835 8.348507 30 C 4.997185 10.047888 6.860952 7.001610 6.985585 31 C 8.165072 13.544672 10.505036 10.525545 10.458734 32 H 8.270619 5.378333 5.224781 5.589958 6.055363 33 H 5.029315 5.672581 5.465456 2.679814 3.331377 34 H 4.750180 2.554029 4.517345 2.435865 1.975523 35 H 8.054020 2.576257 4.533452 6.083368 5.786032 36 H 3.748066 6.102486 2.178546 3.367568 3.652592 37 H 2.408647 9.181747 7.625193 5.178448 5.087255 38 H 4.369725 10.881999 8.761783 7.110547 7.032061 39 H 6.720321 12.879682 10.420990 9.388035 9.298067 40 H 7.134322 11.660965 8.202049 9.013785 8.992511 41 H 4.953748 9.380073 5.927787 6.578004 6.591945 42 H 4.886009 6.214305 2.330192 3.293203 4.059044 43 H 3.908192 6.637250 3.885473 2.490291 3.439671 6 7 8 9 10 6 N 0.000000 7 N 2.257944 0.000000 8 N 2.183972 1.351393 0.000000 9 N 7.963656 6.875450 6.018081 0.000000 10 N 15.521991 14.281469 13.507643 7.582600 0.000000 11 C 1.357272 1.317060 2.077934 7.940834 15.439044 12 C 1.317763 2.204855 1.343999 6.784574 14.313645 13 C 3.585229 2.425747 1.439053 4.672037 12.096456 14 C 4.258377 3.349597 2.454729 3.766022 11.340595 15 C 4.259634 3.190058 2.854754 4.634951 12.032401 16 C 4.139249 3.716061 3.436435 5.577001 12.896226 17 C 4.758689 4.280844 4.389628 6.617344 13.691505 18 C 5.459056 4.465287 4.869047 6.857109 13.671347 19 C 5.528564 4.018548 4.466727 6.149721 12.899766 20 C 4.937239 3.327469 3.467969 5.037736 12.098114 21 C 5.697965 4.544504 3.747760 2.370702 9.902596 22 C 6.696720 5.792731 4.838849 1.340320 8.877988 23 C 8.456163 7.936493 6.810399 2.298147 7.751583 24 C 8.845922 7.971100 6.994274 1.333212 6.837558 25 C 10.265839 9.271958 8.355386 2.431205 5.370256 26 C 11.272511 10.439587 9.439052 3.704677 4.818489 27 C 12.586939 11.655142 10.703487 4.843856 3.498937 28 C 12.978056 11.828367 10.999300 5.044142 2.586977 29 C 12.120914 10.817320 10.091009 4.205063 3.500529 30 C 10.753188 9.500683 8.742791 2.824117 4.818359 31 C 14.380428 13.176186 12.379929 6.440621 1.158971 32 H 2.146075 2.093136 3.116452 8.865637 16.320336 33 H 2.146544 3.226625 2.126110 6.604341 14.048421 34 H 3.986973 4.119278 3.586323 5.783598 13.121946 35 H 6.250525 5.347242 5.865691 7.788971 14.358622 36 H 6.181494 4.673094 4.143642 2.545935 9.701974 37 H 9.190027 8.841276 7.659937 3.329656 7.684619 38 H 11.130091 10.504756 9.413002 4.059280 5.615803 39 H 13.390842 12.560735 11.558894 5.802979 3.480375 40 H 12.607792 11.156308 10.539638 4.842371 3.482143 41 H 10.146530 8.750562 8.101134 2.463792 5.634435 42 H 4.201980 2.490223 2.046696 4.749767 11.940316 43 H 4.000085 3.234072 2.078045 4.615722 11.877054 11 12 13 14 15 11 C 0.000000 12 C 2.086259 0.000000 13 C 3.457691 2.513539 0.000000 14 C 4.248846 3.198174 1.546028 0.000000 15 C 3.983200 3.592548 2.540456 1.555661 0.000000 16 C 4.081917 3.710140 3.552908 2.554588 1.394127 17 C 4.486049 4.663864 4.679948 3.816400 2.384679 18 C 4.849125 5.427724 5.060263 4.341441 2.786144 19 C 4.740350 5.333909 4.410510 3.854236 2.431387 20 C 4.280528 4.464087 3.141243 2.575041 1.390653 21 C 5.592247 4.604380 2.498655 1.472237 2.423857 22 C 6.772146 5.505400 3.566917 2.556408 3.606102 23 C 8.790392 7.191703 5.613402 4.708197 5.822796 24 C 8.970459 7.611193 5.672150 4.773377 5.744648 25 C 10.326706 9.036606 6.992444 6.141047 7.018868 26 C 11.443757 10.010316 8.101131 7.267555 8.221019 27 C 12.702353 11.330907 9.336958 8.525451 9.415426 28 C 12.949899 11.760785 9.601122 8.810076 9.568853 29 C 11.980265 10.951074 8.692099 7.913101 8.564181 30 C 10.641461 9.581361 7.353277 6.542988 7.236308 31 C 14.319652 13.168330 10.973324 10.203447 10.921718 32 H 1.077317 3.125884 4.441256 5.198908 4.727538 33 H 3.142824 1.075935 2.840991 3.309723 3.996389 34 H 4.282120 3.495854 3.790535 2.785727 2.174655 35 H 5.602717 6.361904 6.129095 5.423180 3.867546 36 H 5.842705 5.198170 2.903728 2.186763 2.666194 37 H 9.629592 7.919931 6.520955 5.651877 6.782743 38 H 11.428015 9.850020 8.135297 7.308660 8.354125 39 H 13.574904 12.118337 10.210774 9.407977 10.342398 40 H 12.359209 11.484607 9.148696 8.408557 8.937548 41 H 9.926360 9.030654 6.726251 5.936872 6.505205 42 H 3.739296 3.331320 1.083229 2.176003 2.844579 43 H 4.119885 2.786578 1.087945 2.150285 3.469378 16 17 18 19 20 16 C 0.000000 17 C 1.382810 0.000000 18 C 2.428330 1.391981 0.000000 19 C 2.811451 2.398557 1.384454 0.000000 20 C 2.389147 2.707543 2.354919 1.365755 0.000000 21 C 3.548750 4.675972 4.972476 4.270167 2.989470 22 C 4.492755 5.662450 6.079140 5.485719 4.280347 23 C 6.427348 7.624092 8.218537 7.783863 6.639145 24 C 6.541831 7.629796 7.993703 7.389045 6.287858 25 C 7.846552 8.846979 9.092777 8.425199 7.402826 26 C 8.960177 9.999107 10.339083 9.740788 8.707498 27 C 10.184438 11.161264 11.411561 10.767826 9.791890 28 C 10.423705 11.298564 11.379504 10.640998 9.749325 29 C 9.490188 10.298989 10.265229 9.455615 8.608709 30 C 8.167236 9.032075 9.065140 8.275309 7.359494 31 C 11.782497 12.610043 12.630576 11.871353 11.032748 32 H 4.729052 4.848759 5.042702 5.009984 4.813175 33 H 4.037522 5.144514 6.066585 6.029583 5.070545 34 H 1.079272 2.126690 3.392271 3.889224 3.387842 35 H 3.385315 2.127418 1.086033 2.172350 3.360940 36 H 3.947918 4.854789 4.842137 3.900290 2.686815 37 H 7.283266 8.487379 9.160150 8.795543 7.664580 38 H 8.998004 10.105932 10.583013 10.074161 8.996197 39 H 11.060672 12.062668 12.373419 11.772091 10.783707 40 H 9.907810 10.618481 10.445692 9.571106 8.817823 41 H 7.506303 8.300953 8.220571 7.357643 6.483781 42 H 4.061410 5.005683 5.090285 4.186833 2.944081 43 H 4.396348 5.620175 6.098239 5.470072 4.169405 21 22 23 24 25 21 C 0.000000 22 C 1.376930 0.000000 23 C 3.776090 2.414315 0.000000 24 C 3.515973 2.218303 1.403264 0.000000 25 C 4.792884 3.598257 2.551115 1.467559 0.000000 26 C 6.004356 4.716151 3.012170 2.499790 1.397102 27 C 7.200663 5.971286 4.393510 3.765337 2.413279 28 C 7.394878 6.315426 5.203740 4.250618 2.783279 29 C 6.456202 5.537877 4.959797 3.745571 2.413842 30 C 5.093315 4.157491 3.788251 2.470741 1.398075 31 C 8.773480 7.727964 6.606360 5.678601 4.211285 32 H 6.502670 7.733163 9.811035 9.940257 11.273457 33 H 4.633465 5.291851 6.671350 7.267868 8.716824 34 H 3.878405 4.598805 6.238351 6.582088 7.949610 35 H 6.009015 7.076748 9.166632 8.911067 9.951440 36 H 1.080695 2.083284 4.442223 3.854747 4.912679 37 H 4.819478 3.473725 1.077457 2.231841 2.933020 38 H 6.182896 4.826654 2.704408 2.736057 2.159416 39 H 8.131482 6.855898 5.044642 4.638452 3.393229 40 H 6.937818 6.179214 5.902087 4.610771 3.394495 41 H 4.466930 3.771476 4.060809 2.659473 2.142525 42 H 2.685022 3.866900 6.053477 5.871176 7.066403 43 H 2.813657 3.528276 5.235317 5.434965 6.756592 26 27 28 29 30 26 C 0.000000 27 C 1.382372 0.000000 28 C 2.403244 1.397356 0.000000 29 C 2.786102 2.424193 1.398218 0.000000 30 C 2.413090 2.784953 2.402415 1.381224 0.000000 31 C 3.707869 2.444843 1.428007 2.446471 3.707633 32 H 12.424386 13.663970 13.858423 12.842469 11.520164 33 H 9.577463 10.928209 11.475397 10.775282 9.404480 34 H 8.948031 10.226850 10.605837 9.785659 8.443620 35 H 11.194631 12.223059 12.138995 11.007531 9.860378 36 H 6.234052 7.304663 7.294086 6.207474 4.910695 37 H 2.874359 4.204360 5.249218 5.290456 4.304831 38 H 1.080158 2.124215 3.375676 3.866167 3.399044 39 H 2.140999 1.079801 2.151350 3.401761 3.864736 40 H 3.866063 3.401537 2.151872 1.079981 2.141021 41 H 3.387565 3.864548 3.385347 2.139564 1.079671 42 H 8.258483 9.408919 9.525471 8.517657 7.232767 43 H 7.751038 9.005645 9.375154 8.577651 7.252771 31 32 33 34 35 31 C 0.000000 32 H 15.212306 0.000000 33 H 12.895017 4.154553 0.000000 34 H 11.991023 5.009157 3.573048 0.000000 35 H 13.347951 5.629255 7.022531 4.248553 0.000000 36 H 8.610452 6.653256 5.401803 4.512150 5.827679 37 H 6.579215 10.667686 7.294443 6.985806 10.093164 38 H 4.567045 12.442431 9.312241 8.857277 11.466105 39 H 2.665367 14.557318 11.649998 11.035029 13.186482 40 H 2.667074 13.167819 11.396158 10.302900 11.130667 41 H 4.583033 10.757333 8.964149 7.896472 9.001668 42 H 10.848694 4.578851 3.826580 4.526066 6.124002 43 H 10.751237 5.144509 2.779192 4.438792 7.174003 36 37 38 39 40 36 H 0.000000 37 H 5.516818 0.000000 38 H 6.584096 2.202629 0.000000 39 H 8.301202 4.644840 2.446373 0.000000 40 H 6.532532 6.311915 4.946094 4.292170 0.000000 41 H 4.106152 4.786859 4.288506 4.944345 2.472319 42 H 2.671131 7.022699 8.421138 10.334425 8.862056 43 H 3.371808 6.055161 7.695577 9.818188 9.115830 41 42 43 41 H 0.000000 42 H 6.504296 0.000000 43 H 6.749373 1.779634 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355274 0.0584361 0.0556290 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0901760360 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0549856979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-108671.chk" B after Tr= 0.000016 -0.000090 -0.000015 Rot= 1.000000 0.000001 -0.000005 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 2506. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3305 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3203. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1191 674. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603701 A.U. after 8 cycles NFock= 8 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 0.000004456 0.000014311 -0.000031527 2 9 -0.000016430 0.000002219 -0.000002880 3 9 -0.000006396 -0.000016945 -0.000000214 4 8 0.000026415 0.000044901 -0.000027233 5 1 -0.000026404 -0.000006276 0.000022401 6 7 0.000005312 0.000008862 0.000001408 7 7 0.000011824 0.000007192 0.000006340 8 7 0.000010008 0.000016249 0.000015771 9 7 -0.000015136 0.000010148 0.000023517 10 7 -0.000002132 -0.000004421 -0.000015660 11 6 -0.000019694 -0.000024075 -0.000004275 12 6 -0.000007162 -0.000005741 -0.000010848 13 6 0.000022005 0.000023272 -0.000013147 14 6 -0.000052159 -0.000096501 0.000044233 15 6 -0.000008597 0.000077528 -0.000026799 16 6 -0.000009349 -0.000036654 -0.000005811 17 6 0.000028833 0.000020015 0.000027385 18 6 -0.000018388 -0.000013366 -0.000016447 19 6 -0.000016331 0.000010223 -0.000026592 20 6 0.000038803 -0.000034793 0.000051220 21 6 0.000023226 0.000018357 -0.000020785 22 6 0.000010766 -0.000029887 -0.000013783 23 6 -0.000001605 -0.000019509 0.000032000 24 6 0.000002917 0.000015708 -0.000024610 25 6 0.000004823 -0.000004325 -0.000001557 26 6 -0.000009941 0.000007209 0.000020772 27 6 0.000007457 -0.000007816 -0.000020592 28 6 -0.000005341 0.000004024 -0.000007723 29 6 0.000004505 -0.000015405 -0.000004220 30 6 0.000005080 0.000016012 0.000009618 31 6 0.000017178 0.000003756 0.000026727 32 1 -0.000001641 0.000000433 -0.000000629 33 1 -0.000001044 -0.000003221 -0.000005637 34 1 -0.000003591 0.000003763 -0.000008599 35 1 0.000004630 0.000012122 -0.000001043 36 1 -0.000000091 0.000006035 0.000000347 37 1 0.000003592 0.000000222 -0.000001990 38 1 -0.000002314 -0.000002957 -0.000000850 39 1 0.000000657 -0.000003607 0.000004489 40 1 0.000002587 0.000004484 0.000002570 41 1 0.000002437 -0.000001382 0.000001539 42 1 -0.000009771 0.000008570 0.000002394 43 1 -0.000003993 -0.000008734 0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096501 RMS 0.000019866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045514 RMS 0.000009788 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 DE= -2.24D-07 DEPred=-2.67D-07 R= 8.38D-01 Trust test= 8.38D-01 RLast= 3.97D-03 DXMaxT set to 1.54D-01 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00283 0.00497 0.00943 0.01211 0.01234 Eigenvalues --- 0.01308 0.01494 0.01617 0.01716 0.01833 Eigenvalues --- 0.01845 0.01885 0.02046 0.02094 0.02118 Eigenvalues --- 0.02126 0.02150 0.02182 0.02190 0.02200 Eigenvalues --- 0.02220 0.02225 0.02241 0.02257 0.02258 Eigenvalues --- 0.02259 0.02291 0.02343 0.02358 0.02427 Eigenvalues --- 0.02513 0.02538 0.02565 0.02905 0.03467 Eigenvalues --- 0.05231 0.05469 0.05552 0.06727 0.07318 Eigenvalues --- 0.07961 0.08343 0.09294 0.11996 0.12745 Eigenvalues --- 0.15843 0.15859 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16017 0.16023 0.16066 0.16106 Eigenvalues --- 0.16182 0.16836 0.18766 0.21967 0.22052 Eigenvalues --- 0.22974 0.23037 0.23521 0.23687 0.23758 Eigenvalues --- 0.23840 0.24084 0.24799 0.24960 0.25028 Eigenvalues --- 0.25042 0.25092 0.25732 0.25867 0.26452 Eigenvalues --- 0.27498 0.28301 0.30637 0.33375 0.34868 Eigenvalues --- 0.35014 0.35184 0.35462 0.35561 0.35797 Eigenvalues --- 0.35878 0.35924 0.35948 0.36012 0.36093 Eigenvalues --- 0.36306 0.36372 0.36623 0.37403 0.37772 Eigenvalues --- 0.40499 0.41292 0.42187 0.42654 0.42952 Eigenvalues --- 0.43449 0.44462 0.45122 0.46131 0.46346 Eigenvalues --- 0.46934 0.47232 0.47324 0.47553 0.49307 Eigenvalues --- 0.49409 0.50531 0.52079 0.52449 0.52488 Eigenvalues --- 0.54142 0.54200 0.54990 0.56141 0.57094 Eigenvalues --- 0.60848 0.67944 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.45924869D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38777 -0.13453 -0.01660 -0.19841 -0.09709 RFO-DIIS coefs: 0.03500 0.00650 0.00880 0.00854 Iteration 1 RMS(Cart)= 0.00143875 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33875 -0.00001 -0.00012 0.00003 -0.00009 3.33866 R2 3.16998 0.00002 -0.00015 0.00012 -0.00003 3.16995 R3 2.54882 0.00001 0.00008 -0.00003 0.00006 2.54888 R4 2.60199 -0.00001 -0.00001 -0.00002 -0.00002 2.60197 R5 1.82356 0.00002 -0.00003 0.00005 0.00002 1.82357 R6 2.66077 -0.00004 0.00002 -0.00004 -0.00001 2.66076 R7 2.56487 -0.00001 0.00002 -0.00002 -0.00000 2.56487 R8 2.49021 -0.00001 0.00010 -0.00008 0.00002 2.49023 R9 2.55376 -0.00000 0.00003 -0.00003 0.00000 2.55377 R10 2.48888 0.00001 -0.00000 0.00001 0.00000 2.48889 R11 2.53979 0.00001 -0.00007 0.00007 -0.00000 2.53979 R12 2.71942 -0.00001 0.00006 -0.00005 0.00000 2.71942 R13 2.53284 0.00002 0.00006 0.00000 0.00006 2.53290 R14 2.51941 -0.00001 -0.00000 -0.00002 -0.00002 2.51938 R15 2.19014 -0.00001 0.00001 -0.00001 -0.00001 2.19013 R16 2.03583 0.00000 0.00002 -0.00002 0.00000 2.03584 R17 2.03322 0.00000 0.00001 -0.00001 0.00000 2.03323 R18 2.92157 0.00002 0.00015 0.00003 0.00018 2.92175 R19 2.04701 0.00001 0.00003 0.00001 0.00003 2.04704 R20 2.05592 0.00000 0.00001 0.00000 0.00001 2.05592 R21 2.93977 0.00001 -0.00015 0.00010 -0.00005 2.93973 R22 2.78212 -0.00002 -0.00006 -0.00002 -0.00008 2.78205 R23 2.63452 0.00002 -0.00004 0.00005 0.00001 2.63452 R24 2.62795 -0.00005 -0.00002 -0.00005 -0.00008 2.62787 R25 2.61313 -0.00000 0.00003 -0.00001 0.00002 2.61316 R26 2.03953 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63046 -0.00001 -0.00012 0.00005 -0.00007 2.63040 R28 2.61624 0.00000 0.00008 -0.00003 0.00004 2.61628 R29 2.05231 0.00000 0.00001 0.00000 0.00001 2.05232 R30 2.58090 0.00003 0.00002 0.00003 0.00005 2.58095 R31 2.60202 -0.00000 -0.00002 -0.00001 -0.00004 2.60198 R32 2.04222 0.00001 0.00000 0.00001 0.00002 2.04223 R33 2.65178 0.00002 0.00007 0.00001 0.00007 2.65186 R34 2.03610 -0.00000 0.00002 -0.00002 0.00001 2.03610 R35 2.77328 0.00001 -0.00005 0.00005 -0.00000 2.77328 R36 2.64014 0.00001 -0.00002 0.00002 0.00000 2.64015 R37 2.64198 0.00001 -0.00005 0.00005 -0.00000 2.64198 R38 2.61231 -0.00002 0.00006 -0.00006 -0.00000 2.61230 R39 2.04120 0.00000 -0.00000 0.00000 -0.00000 2.04120 R40 2.64062 0.00000 -0.00004 0.00002 -0.00001 2.64061 R41 2.04053 0.00001 -0.00001 0.00001 0.00001 2.04053 R42 2.64225 -0.00000 -0.00000 -0.00000 -0.00001 2.64224 R43 2.69854 0.00001 0.00002 -0.00000 0.00002 2.69856 R44 2.61014 -0.00001 0.00005 -0.00004 0.00001 2.61014 R45 2.04087 0.00001 -0.00002 0.00002 0.00000 2.04087 R46 2.04028 -0.00000 0.00001 -0.00001 -0.00000 2.04028 A1 1.55281 -0.00000 0.00005 -0.00004 0.00001 1.55283 A2 1.90680 0.00000 -0.00006 0.00003 -0.00003 1.90677 A3 1.78884 0.00000 0.00006 -0.00008 -0.00001 1.78882 A4 1.78506 -0.00000 0.00013 -0.00013 -0.00000 1.78506 A5 1.91588 -0.00000 -0.00006 0.00006 -0.00000 1.91588 A6 2.10703 0.00000 0.00008 -0.00006 0.00002 2.10705 A7 2.25359 -0.00000 -0.00007 0.00001 -0.00007 2.25352 A8 1.95723 -0.00001 0.00003 -0.00005 -0.00002 1.95722 A9 2.01038 0.00001 -0.00013 0.00015 0.00001 2.01039 A10 2.15087 -0.00000 0.00003 -0.00005 -0.00002 2.15085 A11 2.12191 -0.00000 0.00010 -0.00010 0.00001 2.12192 A12 1.92450 0.00000 -0.00000 0.00001 0.00001 1.92450 A13 2.21965 -0.00001 0.00004 -0.00005 -0.00002 2.21964 A14 2.13903 0.00000 -0.00003 0.00004 0.00001 2.13904 A15 1.93011 0.00002 0.00000 0.00004 0.00004 1.93015 A16 1.87866 0.00000 -0.00006 0.00009 0.00003 1.87869 A17 1.91743 -0.00000 0.00001 -0.00004 -0.00003 1.91739 A18 1.92808 -0.00001 0.00004 -0.00009 -0.00005 1.92804 A19 1.88820 -0.00001 0.00004 -0.00006 -0.00001 1.88818 A20 1.92165 0.00001 -0.00004 0.00006 0.00002 1.92167 A21 1.83140 0.00002 -0.00005 0.00012 0.00006 1.83147 A22 1.95225 0.00000 -0.00001 0.00013 0.00012 1.95237 A23 1.95665 0.00001 -0.00017 0.00015 -0.00002 1.95663 A24 1.91952 -0.00001 -0.00025 -0.00003 -0.00027 1.91925 A25 1.95010 -0.00002 -0.00023 -0.00016 -0.00039 1.94971 A26 1.85572 0.00001 0.00067 -0.00020 0.00047 1.85619 A27 2.09266 0.00002 -0.00005 0.00008 0.00003 2.09269 A28 2.12495 -0.00004 0.00011 -0.00019 -0.00008 2.12487 A29 2.06246 0.00002 -0.00006 0.00009 0.00003 2.06249 A30 2.06562 -0.00002 0.00007 -0.00009 -0.00002 2.06560 A31 2.13953 0.00002 -0.00011 0.00012 0.00001 2.13954 A32 2.07646 0.00000 0.00006 -0.00004 0.00002 2.07648 A33 2.06185 -0.00000 -0.00001 -0.00001 -0.00002 2.06183 A34 2.08895 -0.00001 0.00007 -0.00007 -0.00001 2.08894 A35 2.13144 0.00002 -0.00005 0.00008 0.00003 2.13147 A36 2.08591 -0.00001 0.00005 -0.00007 -0.00002 2.08589 A37 2.05552 0.00001 -0.00005 0.00010 0.00005 2.05557 A38 2.14087 -0.00001 0.00001 -0.00003 -0.00002 2.14084 A39 2.05598 0.00000 -0.00007 0.00008 0.00001 2.05599 A40 2.03501 -0.00001 0.00001 -0.00003 -0.00002 2.03499 A41 2.08674 0.00002 -0.00005 0.00009 0.00004 2.08678 A42 2.16050 -0.00001 0.00005 -0.00007 -0.00002 2.16048 A43 2.22644 -0.00002 -0.00001 -0.00008 -0.00009 2.22635 A44 2.04271 0.00001 0.00009 0.00002 0.00011 2.04282 A45 2.01399 0.00001 -0.00007 0.00006 -0.00001 2.01398 A46 1.96819 0.00001 -0.00004 0.00006 0.00002 1.96821 A47 2.19332 -0.00001 0.00009 -0.00006 0.00002 2.19334 A48 2.12034 0.00000 -0.00004 0.00000 -0.00003 2.12031 A49 1.95303 -0.00001 0.00003 -0.00003 0.00000 1.95303 A50 2.10057 0.00000 -0.00007 0.00003 -0.00004 2.10053 A51 2.22956 0.00001 0.00003 0.00001 0.00004 2.22960 A52 1.99348 0.00001 -0.00008 0.00006 -0.00002 1.99346 A53 2.10120 -0.00000 -0.00000 -0.00001 -0.00001 2.10119 A54 2.18846 -0.00001 0.00008 -0.00005 0.00003 2.18850 A55 2.12079 -0.00000 0.00001 -0.00001 -0.00000 2.12078 A56 2.07884 0.00001 -0.00002 0.00003 0.00001 2.07885 A57 2.08356 -0.00000 0.00001 -0.00002 -0.00001 2.08356 A58 2.10331 0.00000 -0.00001 0.00002 0.00001 2.10332 A59 2.10797 -0.00000 0.00001 -0.00000 0.00001 2.10798 A60 2.07189 -0.00000 -0.00000 -0.00001 -0.00001 2.07187 A61 2.08854 0.00000 -0.00000 -0.00000 -0.00000 2.08853 A62 2.09992 0.00000 -0.00000 -0.00000 -0.00000 2.09992 A63 2.09473 -0.00000 0.00000 0.00000 0.00001 2.09473 A64 2.09892 -0.00000 0.00001 -0.00000 0.00000 2.09892 A65 2.09151 0.00000 0.00000 0.00000 0.00001 2.09151 A66 2.09276 0.00000 -0.00001 -0.00000 -0.00001 2.09275 A67 2.08770 0.00000 -0.00001 0.00001 0.00000 2.08770 A68 2.09406 -0.00000 0.00001 -0.00001 0.00000 2.09406 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10434 -0.00000 0.00001 -0.00001 -0.00000 2.10434 A71 2.07941 0.00000 0.00002 -0.00000 0.00002 2.07943 A72 2.09943 0.00000 -0.00003 0.00001 -0.00002 2.09942 A73 3.14183 0.00001 0.00015 -0.00006 0.00009 3.14192 A74 3.14154 -0.00002 0.00040 -0.00082 -0.00042 3.14112 D1 -0.00569 -0.00000 -0.00004 -0.00006 -0.00010 -0.00579 D2 3.08079 -0.00000 0.00021 -0.00009 0.00012 3.08090 D3 0.00181 0.00000 0.00004 0.00006 0.00010 0.00191 D4 3.13639 0.00000 0.00010 0.00005 0.00015 3.13654 D5 -2.84622 -0.00002 0.00027 -0.00081 -0.00054 -2.84677 D6 -0.76565 -0.00002 -0.00007 -0.00071 -0.00077 -0.76642 D7 1.31702 -0.00000 0.00067 -0.00077 -0.00010 1.31693 D8 0.00311 0.00001 0.00001 0.00018 0.00020 0.00331 D9 3.13683 -0.00000 -0.00003 -0.00001 -0.00004 3.13679 D10 -0.01127 -0.00000 -0.00003 -0.00007 -0.00010 -0.01137 D11 3.13331 -0.00000 0.00004 -0.00010 -0.00006 3.13325 D12 -0.01285 0.00001 -0.00003 0.00016 0.00013 -0.01271 D13 -3.04124 0.00001 0.00038 0.00012 0.00050 -3.04074 D14 0.00602 -0.00001 0.00001 -0.00022 -0.00021 0.00581 D15 -3.12784 -0.00000 0.00005 -0.00003 0.00002 -3.12782 D16 0.01597 -0.00000 0.00004 -0.00006 -0.00002 0.01595 D17 -3.12845 -0.00000 -0.00003 -0.00003 -0.00006 -3.12851 D18 3.03207 -0.00000 -0.00041 -0.00002 -0.00042 3.03165 D19 -0.11235 -0.00000 -0.00047 0.00001 -0.00046 -0.11281 D20 1.75928 -0.00000 -0.00032 0.00012 -0.00020 1.75908 D21 -0.34840 0.00000 -0.00034 0.00015 -0.00019 -0.34858 D22 -2.44085 -0.00000 -0.00026 0.00004 -0.00021 -2.44106 D23 -1.24487 0.00000 0.00018 0.00006 0.00024 -1.24462 D24 2.93064 0.00001 0.00016 0.00010 0.00026 2.93090 D25 0.83819 -0.00000 0.00024 -0.00001 0.00023 0.83842 D26 0.00812 0.00000 0.00003 0.00004 0.00007 0.00819 D27 -3.08097 0.00000 -0.00021 0.00007 -0.00014 -3.08111 D28 -0.00682 0.00000 -0.00000 0.00001 0.00001 -0.00681 D29 -3.13857 -0.00000 -0.00011 0.00001 -0.00010 -3.13867 D30 1.21187 -0.00000 -0.00042 -0.00002 -0.00043 1.21143 D31 -0.89052 -0.00001 -0.00025 -0.00022 -0.00047 -0.89100 D32 -2.94710 0.00000 -0.00079 0.00015 -0.00064 -2.94774 D33 -2.99332 0.00000 -0.00046 0.00006 -0.00040 -2.99372 D34 1.18747 -0.00000 -0.00029 -0.00014 -0.00044 1.18703 D35 -0.86910 0.00001 -0.00083 0.00023 -0.00060 -0.86971 D36 -0.88875 -0.00000 -0.00046 0.00005 -0.00041 -0.88916 D37 -2.99114 -0.00001 -0.00029 -0.00016 -0.00045 -2.99159 D38 1.23547 0.00000 -0.00083 0.00022 -0.00061 1.23486 D39 -0.06884 0.00000 0.00010 -0.00030 -0.00020 -0.06904 D40 -3.12395 0.00000 0.00006 -0.00009 -0.00003 -3.12397 D41 1.95893 0.00001 -0.00012 -0.00009 -0.00022 1.95871 D42 -1.09618 0.00002 -0.00017 0.00012 -0.00005 -1.09623 D43 -2.21008 -0.00002 -0.00013 -0.00043 -0.00056 -2.21064 D44 1.01800 -0.00001 -0.00017 -0.00022 -0.00039 1.01761 D45 0.10362 -0.00000 0.00060 -0.00004 0.00057 0.10418 D46 -3.02776 -0.00000 0.00027 0.00003 0.00030 -3.02747 D47 -1.94666 -0.00001 0.00094 -0.00018 0.00076 -1.94590 D48 1.20515 -0.00001 0.00061 -0.00011 0.00049 1.20564 D49 2.24208 0.00001 0.00094 0.00008 0.00102 2.24310 D50 -0.88930 0.00001 0.00061 0.00014 0.00075 -0.88855 D51 -3.08691 0.00000 -0.00014 0.00024 0.00010 -3.08681 D52 -0.00626 0.00000 0.00022 0.00003 0.00025 -0.00601 D53 -0.02873 -0.00000 -0.00009 0.00002 -0.00007 -0.02880 D54 3.05191 -0.00000 0.00027 -0.00019 0.00008 3.05199 D55 0.04113 -0.00000 0.00012 -0.00026 -0.00014 0.04099 D56 3.13591 -0.00001 0.00023 -0.00044 -0.00021 3.13570 D57 -3.01541 -0.00000 0.00008 -0.00005 0.00003 -3.01539 D58 0.07936 -0.00000 0.00019 -0.00023 -0.00004 0.07932 D59 3.13583 0.00000 -0.00013 0.00020 0.00007 3.13590 D60 -0.05266 0.00000 0.00001 0.00015 0.00017 -0.05249 D61 0.05293 0.00001 -0.00047 0.00040 -0.00007 0.05286 D62 -3.13556 0.00000 -0.00033 0.00036 0.00002 -3.13553 D63 -3.10107 -0.00000 0.00013 -0.00019 -0.00006 -3.10113 D64 0.08455 -0.00001 -0.00006 -0.00017 -0.00023 0.08433 D65 0.08813 -0.00000 -0.00001 -0.00015 -0.00016 0.08797 D66 -3.00943 -0.00000 -0.00020 -0.00013 -0.00032 -3.00976 D67 -0.03855 -0.00000 0.00009 -0.00005 0.00005 -0.03850 D68 3.05677 0.00000 0.00029 -0.00007 0.00022 3.05699 D69 3.04864 0.00000 -0.00007 0.00005 -0.00002 3.04861 D70 -0.04483 0.00000 -0.00019 0.00025 0.00005 -0.04478 D71 0.08619 0.00000 -0.00096 0.00029 -0.00066 0.08552 D72 -3.11501 0.00000 -0.00069 0.00026 -0.00043 -3.11544 D73 -3.06548 0.00000 -0.00063 0.00023 -0.00040 -3.06588 D74 0.01651 0.00000 -0.00036 0.00020 -0.00016 0.01635 D75 0.00241 -0.00000 -0.00003 -0.00006 -0.00008 0.00233 D76 3.13359 -0.00000 0.00009 -0.00006 0.00003 3.13362 D77 -3.13152 -0.00000 -0.00010 -0.00005 -0.00014 -3.13167 D78 -0.00035 -0.00000 0.00002 -0.00005 -0.00003 -0.00038 D79 -3.07596 -0.00001 -0.00113 -0.00040 -0.00153 -3.07749 D80 0.06634 -0.00001 -0.00113 -0.00037 -0.00150 0.06485 D81 0.07665 -0.00001 -0.00125 -0.00040 -0.00165 0.07500 D82 -3.06423 -0.00001 -0.00126 -0.00036 -0.00162 -3.06585 D83 -3.13851 -0.00000 -0.00002 0.00001 -0.00001 -3.13852 D84 0.00855 -0.00000 -0.00012 -0.00001 -0.00013 0.00842 D85 0.00237 -0.00000 -0.00002 -0.00003 -0.00004 0.00233 D86 -3.13375 -0.00000 -0.00011 -0.00005 -0.00016 -3.13391 D87 3.13869 0.00000 0.00002 -0.00001 0.00001 3.13870 D88 -0.00138 -0.00000 0.00001 -0.00002 -0.00001 -0.00138 D89 -0.00220 0.00000 0.00001 0.00003 0.00004 -0.00216 D90 3.14091 0.00000 0.00001 0.00001 0.00002 3.14093 D91 -0.00078 0.00000 0.00001 0.00001 0.00002 -0.00076 D92 -3.14079 0.00000 -0.00002 0.00000 -0.00002 -3.14080 D93 3.13546 0.00000 0.00011 0.00002 0.00013 3.13559 D94 -0.00455 0.00000 0.00007 0.00002 0.00010 -0.00445 D95 -0.00101 0.00000 -0.00000 0.00002 0.00002 -0.00099 D96 3.14101 0.00000 -0.00001 0.00002 0.00001 3.14102 D97 3.13901 0.00000 0.00003 0.00002 0.00005 3.13905 D98 -0.00216 0.00000 0.00002 0.00002 0.00004 -0.00212 D99 0.00117 -0.00000 -0.00000 -0.00002 -0.00002 0.00115 D100 -3.14126 -0.00000 0.00002 -0.00001 0.00000 -3.14125 D101 -3.14085 -0.00000 0.00001 -0.00002 -0.00001 -3.14086 D102 -0.00009 -0.00000 0.00003 -0.00002 0.00001 -0.00008 D103 0.00044 0.00000 -0.00000 -0.00000 -0.00001 0.00044 D104 3.14050 0.00000 -0.00000 0.00001 0.00001 3.14051 D105 -3.14031 -0.00000 -0.00002 -0.00001 -0.00003 -3.14034 D106 -0.00026 -0.00000 -0.00002 0.00001 -0.00001 -0.00027 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005764 0.000006 NO RMS Displacement 0.001439 0.000004 NO Predicted change in Energy=-1.144666D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228370 5.343872 7.760822 2 9 0 -0.193711 7.368110 1.411581 3 9 0 2.994268 10.100819 4.849743 4 8 0 2.753985 5.899289 5.089543 5 1 0 1.810777 5.709196 5.015807 6 7 0 4.877830 6.221553 1.534206 7 7 0 4.823257 8.229877 2.564743 8 7 0 4.703582 7.228540 3.464337 9 7 0 1.900496 7.716999 8.766681 10 7 0 -0.129047 9.169130 15.926828 11 6 0 4.928639 7.573681 1.427663 12 6 0 4.726525 6.043305 2.831074 13 6 0 4.437589 7.512705 4.849751 14 6 0 2.941687 7.292265 5.172530 15 6 0 2.058389 8.057979 4.146142 16 6 0 1.277144 7.348074 3.235488 17 6 0 0.555394 8.059597 2.294739 18 6 0 0.539152 9.451258 2.271758 19 6 0 1.346020 10.157296 3.147685 20 6 0 2.097455 9.443782 4.037406 21 6 0 2.587358 7.820936 6.500055 22 6 0 2.229713 7.105037 7.620528 23 6 0 1.790451 5.502810 9.372299 24 6 0 1.658501 6.848264 9.748598 25 6 0 1.277983 7.324029 11.083730 26 6 0 1.092823 6.439176 12.148930 27 6 0 0.730832 6.909654 13.397353 28 6 0 0.550041 8.281262 13.593799 29 6 0 0.734993 9.175139 12.534657 30 6 0 1.096476 8.694664 11.291169 31 6 0 0.175416 8.771193 14.881766 32 1 0 5.053538 8.087728 0.489167 33 1 0 4.633713 5.106537 3.352121 34 1 0 1.258133 6.269468 3.202761 35 1 0 -0.147021 9.938115 1.585014 36 1 0 2.597134 8.894930 6.619891 37 1 0 1.638714 4.628900 9.983999 38 1 0 1.233950 5.376591 12.015748 39 1 0 0.589264 6.223016 14.218611 40 1 0 0.594372 10.234366 12.691595 41 1 0 1.241163 9.375094 10.465476 42 1 0 4.716790 8.543190 5.032978 43 1 0 5.022861 6.848579 5.482227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090619 0.000000 3 F 5.629345 5.426957 0.000000 4 O 2.778578 4.936977 4.215221 0.000000 5 H 2.800528 4.445269 4.551327 0.964994 0.000000 6 N 6.823541 5.200977 5.439604 4.153912 4.668069 7 N 6.485499 5.219425 3.473736 4.011002 4.629965 8 N 5.304567 5.311946 3.618161 2.865158 3.617152 9 N 2.598266 7.655385 4.713952 4.189733 4.255394 10 N 9.320604 14.626697 11.546643 11.681202 11.609670 11 C 7.236879 5.126499 4.673205 4.576251 5.106089 12 C 5.570674 5.289498 4.851717 3.002056 3.658726 13 C 4.249567 5.769823 2.963360 2.344170 3.190668 14 C 3.317275 4.897062 2.827530 1.408013 1.951827 15 C 4.523405 3.609113 2.354595 2.456380 2.516826 16 C 5.039871 2.343172 3.623801 2.778048 2.477947 17 C 6.328671 1.348807 4.079551 4.160728 3.808488 18 C 7.060730 2.369915 3.618774 5.045976 4.811430 19 C 6.725224 3.628277 2.370003 4.887105 4.846801 20 C 5.539877 4.056207 1.376903 3.755190 3.871252 21 C 2.802544 5.816525 2.843760 2.389568 2.695462 22 C 1.766745 6.670323 4.151687 2.852118 2.984703 23 C 1.677466 8.413636 6.560821 4.407675 4.361425 24 C 2.557185 8.556096 6.030105 4.879286 4.870316 25 C 3.983211 9.783572 7.036959 6.335515 6.301686 26 C 4.663116 10.853974 8.384585 7.272268 7.206232 27 C 6.038607 12.030116 9.400442 8.610093 8.535672 28 C 6.743045 12.239013 9.259781 9.102392 9.043612 29 C 6.300658 11.307107 8.063443 8.380767 8.348843 30 C 4.997233 10.051397 6.860821 7.001544 6.985944 31 C 8.165108 13.548092 10.505015 10.525421 10.458843 32 H 8.269660 5.376088 5.225681 5.589334 6.055029 33 H 5.027788 5.673132 5.465665 2.679639 3.331668 34 H 4.751211 2.554054 4.517296 2.436093 1.976475 35 H 8.055443 2.576274 4.533500 6.083557 5.786802 36 H 3.748029 6.102990 2.178373 3.367556 3.652444 37 H 2.408608 9.184084 7.624959 5.178168 5.087197 38 H 4.369707 10.883599 8.761774 7.110277 7.031538 39 H 6.720312 12.881937 10.420993 9.387795 9.297726 40 H 7.134381 11.665128 8.201950 9.013768 8.993027 41 H 4.953835 9.384022 5.927607 6.578033 6.592584 42 H 4.885591 6.213562 2.329563 3.293329 4.059153 43 H 3.907086 6.637220 3.884879 2.490613 3.439945 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183985 1.351394 0.000000 9 N 7.963013 6.875290 6.017536 0.000000 10 N 15.521102 14.281205 13.506809 7.582574 0.000000 11 C 1.357271 1.317061 2.077935 7.940490 15.438635 12 C 1.317775 2.204855 1.343998 6.783740 14.312447 13 C 3.585209 2.425765 1.439054 4.671286 12.095435 14 C 4.258225 3.349623 2.454845 3.765952 11.340500 15 C 4.259568 3.189806 2.854799 4.635794 12.033458 16 C 4.138641 3.715157 3.436151 5.578420 12.898206 17 C 4.758179 4.279784 4.389315 6.619117 13.694282 18 C 5.458855 4.464433 4.868798 6.858931 13.674320 19 C 5.528750 4.018201 4.466666 6.151066 12.901891 20 C 4.937536 3.327507 3.468085 5.038513 12.099219 21 C 5.697713 4.544574 3.747655 2.370692 9.902552 22 C 6.695998 5.792469 4.838307 1.340354 8.877998 23 C 8.454833 7.935844 6.809441 2.298154 7.751659 24 C 8.844946 7.970715 6.993502 1.333200 6.837564 25 C 10.264880 9.271605 8.354580 2.431185 5.370264 26 C 11.271468 10.439319 9.438370 3.704696 4.818519 27 C 12.585918 11.654886 10.702768 4.843866 3.498981 28 C 12.977131 11.828063 10.998460 5.044124 2.586986 29 C 12.120095 10.816959 10.090078 4.205023 3.500489 30 C 10.752360 9.500286 8.741856 2.824060 4.818336 31 C 14.379524 13.175906 12.379086 6.440613 1.158967 32 H 2.146063 2.093144 3.116457 8.865458 16.320233 33 H 2.146548 3.226630 2.126116 6.603215 14.046772 34 H 3.986048 4.118298 3.585995 5.784910 13.123802 35 H 6.250163 5.346177 5.865322 7.791151 14.362427 36 H 6.181643 4.673558 4.143851 2.545885 9.701872 37 H 9.188439 8.840458 7.658821 3.329676 7.684782 38 H 11.128996 10.504564 9.412476 4.059338 5.615840 39 H 13.389769 12.560526 11.558248 5.803003 3.480455 40 H 12.607062 11.155921 10.538638 4.842318 3.482068 41 H 10.145825 8.750114 8.100123 2.463718 5.634382 42 H 4.202064 2.490318 2.046733 4.749172 11.939426 43 H 4.000133 3.234120 2.078025 4.614212 11.875050 11 12 13 14 15 11 C 0.000000 12 C 2.086255 0.000000 13 C 3.457678 2.513500 0.000000 14 C 4.248671 3.198120 1.546126 0.000000 15 C 3.982839 3.592669 2.540272 1.555637 0.000000 16 C 4.080753 3.710014 3.552655 2.554593 1.394130 17 C 4.484775 4.663842 4.679596 3.816395 2.384678 18 C 4.848235 5.427805 5.059826 4.341417 2.786148 19 C 4.740116 5.334134 4.410067 3.854161 2.431361 20 C 4.280613 4.464359 3.140890 2.574929 1.390611 21 C 5.592127 4.604066 2.498372 1.472196 2.424233 22 C 6.771663 5.504564 3.566247 2.556297 3.606773 23 C 8.789424 7.190292 5.612527 4.708030 5.823521 24 C 8.969838 7.610051 5.671289 4.773269 5.745506 25 C 10.326144 9.035432 6.991509 6.140944 7.019818 26 C 11.443171 10.009144 8.100490 7.267476 8.221767 27 C 12.701811 11.329713 9.336231 8.525372 9.416261 28 C 12.949427 11.759580 9.600108 8.809985 9.569911 29 C 11.979844 10.949897 8.690839 7.913003 8.565431 30 C 10.640998 9.580197 7.352002 6.542879 7.237545 31 C 14.319220 13.167124 10.972294 10.203369 10.922815 32 H 1.077319 3.125880 4.441254 5.198708 4.727078 33 H 3.142820 1.075937 2.840952 3.309721 3.996720 34 H 4.280719 3.495575 3.790403 2.785760 2.174661 35 H 5.601574 6.361891 6.128602 5.423182 3.867573 36 H 5.843017 5.198193 2.903656 2.186802 2.666490 37 H 9.628408 7.918299 6.520010 5.651680 6.783457 38 H 11.427401 9.848900 8.134974 7.308611 8.354654 39 H 13.574344 12.117146 10.210212 9.407909 10.343116 40 H 12.358854 11.483447 9.147255 8.408458 8.938947 41 H 9.925958 9.029545 6.724731 5.936770 6.506661 42 H 3.739402 3.331351 1.083247 2.176069 2.844117 43 H 4.119968 2.786556 1.087948 2.150362 3.469274 16 17 18 19 20 16 C 0.000000 17 C 1.382822 0.000000 18 C 2.428331 1.391946 0.000000 19 C 2.811438 2.398531 1.384476 0.000000 20 C 2.389137 2.707547 2.354968 1.365782 0.000000 21 C 3.549317 4.676592 4.973086 4.270584 2.989695 22 C 4.493888 5.663793 6.080468 5.486668 4.280886 23 C 6.428757 7.625901 8.220320 7.785087 6.639773 24 C 6.543381 7.631788 7.995727 7.390494 6.288649 25 C 7.848278 8.849268 9.095153 8.426912 7.403753 26 C 8.961557 10.000983 10.341069 9.742225 8.708258 27 C 10.185979 11.163386 11.413823 10.769463 9.792756 28 C 10.425647 11.301235 11.382338 10.643044 9.750414 29 C 9.492452 10.302068 10.268480 9.457972 8.609979 30 C 8.169451 9.035033 9.068231 8.277554 7.360721 31 C 11.784518 12.612851 12.633570 11.873511 11.033891 32 H 4.727633 4.847080 5.041481 5.009643 4.813244 33 H 4.037901 5.145027 6.067059 6.029999 5.070890 34 H 1.079270 2.126713 3.392269 3.889212 3.387826 35 H 3.385354 2.127423 1.086039 2.172361 3.360991 36 H 3.948331 4.855247 4.842629 3.900650 2.687033 37 H 7.284712 8.489286 9.162032 8.796819 7.665213 38 H 8.998976 10.107273 10.584469 10.075229 8.996756 39 H 11.062003 12.064530 12.375433 11.773557 10.784475 40 H 9.910339 10.621946 10.449369 9.573773 8.819255 41 H 7.508850 8.304321 8.224089 7.360224 6.485217 42 H 4.060841 5.004901 5.089359 4.185900 2.943322 43 H 4.396331 5.620045 6.097925 5.469630 4.169003 21 22 23 24 25 21 C 0.000000 22 C 1.376911 0.000000 23 C 3.776050 2.414287 0.000000 24 C 3.515949 2.218309 1.403302 0.000000 25 C 4.792855 3.598265 2.551168 1.467557 0.000000 26 C 6.004389 4.716176 3.012166 2.499788 1.397105 27 C 7.200684 5.971308 4.393525 3.765336 2.413283 28 C 7.394847 6.315438 5.203794 4.250616 2.783279 29 C 6.456125 5.537886 4.959889 3.745577 2.413843 30 C 5.093222 4.157492 3.788349 2.470747 1.398075 31 C 8.773457 7.727988 6.606428 5.678610 4.211297 32 H 6.502614 7.732786 9.810176 9.939799 11.273101 33 H 4.633035 5.290796 6.669611 7.266390 8.715272 34 H 3.878922 4.599870 6.239737 6.583561 7.951236 35 H 6.009734 7.078321 9.168834 8.913540 9.954380 36 H 1.080703 2.083264 4.442179 3.854696 4.912610 37 H 4.819428 3.473691 1.077460 2.231900 2.933130 38 H 6.182994 4.826699 2.704339 2.736062 2.159424 39 H 8.131533 6.855926 5.044629 4.638450 3.393235 40 H 6.937709 6.179220 5.902199 4.610780 3.394497 41 H 4.466791 3.771488 4.060953 2.659504 2.142536 42 H 2.684854 3.866426 6.052856 5.870517 7.065645 43 H 2.813027 3.527008 5.233759 5.433309 6.754776 26 27 28 29 30 26 C 0.000000 27 C 1.382370 0.000000 28 C 2.403235 1.397349 0.000000 29 C 2.786095 2.424187 1.398215 0.000000 30 C 2.413088 2.784953 2.402415 1.381228 0.000000 31 C 3.707875 2.444851 1.428019 2.446471 3.707640 32 H 12.423971 13.663634 13.858222 12.842357 11.519981 33 H 9.575890 10.926591 11.473762 10.773696 9.402935 34 H 8.949305 10.228274 10.607656 9.787793 8.445712 35 H 11.197147 12.225938 12.142568 11.011574 9.864172 36 H 6.234095 7.304683 7.294009 6.207297 4.910490 37 H 2.874373 4.204411 5.249343 5.290639 4.305014 38 H 1.080158 2.124204 3.375661 3.866160 3.399047 39 H 2.140998 1.079804 2.151349 3.401760 3.864741 40 H 3.866058 3.401533 2.151872 1.079984 2.141024 41 H 3.387571 3.864548 3.385339 2.139556 1.079671 42 H 8.258134 9.408457 9.524602 8.516411 7.231498 43 H 7.749693 9.004136 9.373169 8.575283 7.250403 31 32 33 34 35 31 C 0.000000 32 H 15.212170 0.000000 33 H 12.893364 4.154546 0.000000 34 H 11.992917 5.007470 3.573409 0.000000 35 H 13.351753 5.627666 7.022978 4.248592 0.000000 36 H 8.610378 6.653666 5.401657 4.512510 5.828260 37 H 6.579358 10.666599 7.292459 6.987238 10.095522 38 H 4.567042 12.441928 9.310733 8.858135 11.467990 39 H 2.665380 14.556940 11.648377 11.036235 13.189080 40 H 2.667068 13.167819 11.394590 10.305288 11.135240 41 H 4.583026 10.757242 8.962690 7.898875 9.005923 42 H 10.847796 4.578981 3.826587 4.525683 6.122983 43 H 10.749210 5.144616 2.779119 4.438976 7.173645 36 37 38 39 40 36 H 0.000000 37 H 5.516774 0.000000 38 H 6.584242 2.202471 0.000000 39 H 8.301277 4.644834 2.446356 0.000000 40 H 6.532284 6.312129 4.946090 4.292171 0.000000 41 H 4.105818 4.787089 4.288522 4.944349 2.472305 42 H 2.671134 7.022024 8.421199 10.334192 8.860520 43 H 3.371347 6.053543 7.694771 9.816950 9.113180 41 42 43 41 H 0.000000 42 H 6.502621 0.000000 43 H 6.746651 1.779665 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355918 0.0584297 0.0556238 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0866334801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0514424219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-108671.chk" B after Tr= 0.000595 -0.000309 0.000017 Rot= 1.000000 0.000004 -0.000003 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2048 647. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1925 1808. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603712 A.U. after 8 cycles NFock= 8 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 0.000015287 -0.000002261 -0.000023728 2 9 -0.000007100 0.000009261 0.000005212 3 9 -0.000009178 0.000010550 0.000009195 4 8 0.000017144 0.000051911 -0.000036454 5 1 -0.000021316 -0.000004760 0.000013374 6 7 -0.000014042 0.000008127 0.000015828 7 7 -0.000018305 0.000008755 0.000000234 8 7 0.000001463 0.000016323 0.000022900 9 7 -0.000010782 -0.000001860 0.000012119 10 7 0.000010966 -0.000003812 -0.000004537 11 6 0.000016927 -0.000020195 -0.000001985 12 6 -0.000001482 -0.000012913 -0.000028661 13 6 0.000031689 0.000001328 -0.000011537 14 6 0.000004293 -0.000071902 0.000018105 15 6 -0.000023742 0.000041414 -0.000030943 16 6 -0.000010374 -0.000027712 0.000005159 17 6 0.000020510 -0.000007311 0.000020782 18 6 -0.000010335 0.000013958 -0.000009304 19 6 -0.000006688 -0.000002779 -0.000017492 20 6 0.000014926 -0.000018552 0.000018633 21 6 0.000000444 0.000028374 0.000000416 22 6 -0.000007409 -0.000000297 -0.000003544 23 6 -0.000011761 -0.000007602 0.000041984 24 6 0.000010519 0.000002576 -0.000030085 25 6 0.000003974 -0.000010096 0.000000762 26 6 -0.000010231 0.000006329 0.000019391 27 6 0.000008890 -0.000013351 -0.000018267 28 6 0.000004401 0.000009109 0.000007122 29 6 0.000006767 -0.000013636 -0.000008205 30 6 0.000002026 0.000018704 0.000012480 31 6 -0.000008220 0.000001786 0.000003644 32 1 -0.000002294 0.000001624 0.000001213 33 1 -0.000001779 -0.000001253 -0.000005849 34 1 0.000001369 0.000001305 -0.000002085 35 1 0.000006140 0.000007898 0.000002394 36 1 0.000005250 -0.000003107 -0.000002503 37 1 0.000002795 0.000002474 -0.000002667 38 1 -0.000002400 -0.000000197 0.000000266 39 1 0.000001242 -0.000001677 0.000002873 40 1 0.000003140 0.000002827 0.000002565 41 1 0.000002590 -0.000002898 0.000000845 42 1 -0.000012411 -0.000008922 0.000000386 43 1 -0.000002906 -0.000007541 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071902 RMS 0.000015281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044440 RMS 0.000007792 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 DE= -1.07D-07 DEPred=-1.14D-07 R= 9.36D-01 Trust test= 9.36D-01 RLast= 4.45D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00214 0.00505 0.00867 0.01167 0.01213 Eigenvalues --- 0.01246 0.01492 0.01621 0.01735 0.01832 Eigenvalues --- 0.01845 0.01890 0.02044 0.02101 0.02118 Eigenvalues --- 0.02126 0.02150 0.02182 0.02191 0.02202 Eigenvalues --- 0.02224 0.02225 0.02252 0.02258 0.02259 Eigenvalues --- 0.02264 0.02321 0.02356 0.02406 0.02458 Eigenvalues --- 0.02519 0.02541 0.02570 0.03046 0.03778 Eigenvalues --- 0.05386 0.05517 0.05647 0.06623 0.07621 Eigenvalues --- 0.07885 0.08381 0.09256 0.12041 0.12740 Eigenvalues --- 0.15805 0.15896 0.15999 0.16000 0.16001 Eigenvalues --- 0.16005 0.16009 0.16042 0.16070 0.16132 Eigenvalues --- 0.16206 0.16738 0.20528 0.21905 0.22041 Eigenvalues --- 0.22992 0.23114 0.23465 0.23666 0.23747 Eigenvalues --- 0.23813 0.24078 0.24959 0.24978 0.25035 Eigenvalues --- 0.25062 0.25155 0.25773 0.25874 0.26528 Eigenvalues --- 0.27538 0.28379 0.31763 0.33498 0.34865 Eigenvalues --- 0.34992 0.35202 0.35457 0.35755 0.35808 Eigenvalues --- 0.35878 0.35912 0.35948 0.36019 0.36166 Eigenvalues --- 0.36322 0.36395 0.36761 0.37555 0.39351 Eigenvalues --- 0.40882 0.41306 0.42194 0.42255 0.42951 Eigenvalues --- 0.43927 0.44677 0.45498 0.46138 0.46402 Eigenvalues --- 0.47159 0.47277 0.47379 0.47741 0.49128 Eigenvalues --- 0.49674 0.50713 0.52296 0.52485 0.53436 Eigenvalues --- 0.54124 0.54387 0.55063 0.56253 0.57173 Eigenvalues --- 0.60889 0.69280 1.28830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.71759464D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.47020 0.12742 -0.48538 -0.31779 0.13959 RFO-DIIS coefs: 0.03243 0.03353 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00102567 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 -0.00009 0.00002 -0.00006 3.33860 R2 3.16995 0.00003 -0.00007 0.00011 0.00004 3.16999 R3 2.54888 -0.00000 0.00008 -0.00004 0.00004 2.54891 R4 2.60197 0.00000 0.00003 -0.00007 -0.00004 2.60193 R5 1.82357 0.00002 0.00004 -0.00000 0.00003 1.82361 R6 2.66076 -0.00004 -0.00005 -0.00004 -0.00010 2.66066 R7 2.56487 -0.00001 -0.00001 -0.00001 -0.00002 2.56485 R8 2.49023 -0.00002 0.00004 -0.00003 0.00001 2.49024 R9 2.55377 0.00000 0.00001 0.00000 0.00001 2.55378 R10 2.48889 0.00001 0.00001 0.00000 0.00001 2.48890 R11 2.53979 0.00002 -0.00002 0.00003 0.00001 2.53980 R12 2.71942 -0.00001 -0.00000 -0.00001 -0.00001 2.71941 R13 2.53290 0.00001 0.00008 -0.00003 0.00004 2.53294 R14 2.51938 -0.00001 -0.00007 0.00006 -0.00001 2.51938 R15 2.19013 -0.00001 -0.00001 0.00000 -0.00001 2.19012 R16 2.03584 -0.00000 0.00001 -0.00001 0.00000 2.03584 R17 2.03323 -0.00000 0.00002 -0.00002 0.00000 2.03323 R18 2.92175 0.00001 0.00015 0.00000 0.00015 2.92190 R19 2.04704 -0.00001 0.00005 -0.00004 0.00000 2.04704 R20 2.05592 0.00000 0.00002 -0.00001 0.00001 2.05594 R21 2.93973 0.00002 -0.00007 0.00013 0.00005 2.93978 R22 2.78205 0.00001 -0.00003 -0.00001 -0.00005 2.78200 R23 2.63452 0.00000 0.00005 -0.00005 0.00000 2.63453 R24 2.62787 -0.00001 -0.00008 0.00001 -0.00006 2.62781 R25 2.61316 -0.00001 0.00003 -0.00002 0.00000 2.61316 R26 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63040 0.00001 -0.00012 0.00009 -0.00003 2.63037 R28 2.61628 -0.00001 0.00009 -0.00008 0.00001 2.61629 R29 2.05232 -0.00000 0.00003 -0.00003 0.00000 2.05232 R30 2.58095 0.00001 0.00011 -0.00006 0.00005 2.58100 R31 2.60198 0.00001 -0.00003 0.00003 0.00001 2.60199 R32 2.04223 -0.00000 0.00002 -0.00002 0.00000 2.04224 R33 2.65186 -0.00000 0.00011 -0.00008 0.00003 2.65189 R34 2.03610 -0.00000 0.00002 -0.00002 -0.00000 2.03610 R35 2.77328 0.00001 -0.00004 0.00006 0.00002 2.77330 R36 2.64015 0.00001 -0.00001 0.00002 0.00001 2.64016 R37 2.64198 0.00001 -0.00001 0.00002 0.00001 2.64199 R38 2.61230 -0.00002 0.00000 -0.00002 -0.00002 2.61228 R39 2.04120 -0.00000 0.00002 -0.00002 -0.00000 2.04120 R40 2.64061 0.00001 -0.00002 0.00002 -0.00000 2.64060 R41 2.04053 0.00000 0.00001 -0.00001 0.00001 2.04054 R42 2.64224 -0.00000 -0.00001 0.00000 -0.00001 2.64223 R43 2.69856 -0.00000 0.00005 -0.00003 0.00001 2.69858 R44 2.61014 -0.00001 0.00002 -0.00002 -0.00000 2.61014 R45 2.04087 0.00000 0.00001 -0.00000 0.00001 2.04088 R46 2.04028 -0.00000 0.00001 -0.00001 -0.00000 2.04028 A1 1.55283 0.00000 0.00001 0.00002 0.00003 1.55286 A2 1.90677 0.00000 -0.00003 0.00002 -0.00001 1.90677 A3 1.78882 0.00000 0.00002 -0.00001 0.00001 1.78884 A4 1.78506 -0.00000 0.00001 0.00001 0.00002 1.78508 A5 1.91588 -0.00000 0.00001 -0.00004 -0.00003 1.91585 A6 2.10705 -0.00000 0.00002 0.00000 0.00002 2.10707 A7 2.25352 0.00001 -0.00007 0.00003 -0.00004 2.25349 A8 1.95722 0.00000 -0.00003 0.00003 0.00000 1.95722 A9 2.01039 0.00000 -0.00002 0.00000 -0.00002 2.01037 A10 2.15085 0.00000 -0.00000 0.00001 0.00001 2.15086 A11 2.12192 -0.00000 0.00002 -0.00001 0.00001 2.12193 A12 1.92450 -0.00000 -0.00003 0.00003 0.00001 1.92451 A13 2.21964 -0.00000 -0.00001 -0.00001 -0.00002 2.21961 A14 2.13904 0.00000 0.00003 -0.00002 0.00002 2.13906 A15 1.93015 0.00000 0.00000 0.00004 0.00004 1.93019 A16 1.87869 0.00000 0.00003 -0.00001 0.00002 1.87871 A17 1.91739 0.00000 -0.00004 0.00005 0.00000 1.91740 A18 1.92804 -0.00001 -0.00005 -0.00003 -0.00008 1.92796 A19 1.88818 -0.00000 0.00001 -0.00005 -0.00004 1.88815 A20 1.92167 0.00000 0.00005 -0.00001 0.00004 1.92171 A21 1.83147 -0.00000 0.00006 -0.00003 0.00003 1.83150 A22 1.95237 -0.00001 0.00009 -0.00013 -0.00004 1.95233 A23 1.95663 0.00002 0.00015 -0.00002 0.00012 1.95675 A24 1.91925 0.00002 -0.00027 0.00011 -0.00016 1.91908 A25 1.94971 -0.00001 -0.00042 0.00016 -0.00026 1.94946 A26 1.85619 -0.00001 0.00037 -0.00008 0.00029 1.85647 A27 2.09269 -0.00003 0.00004 -0.00014 -0.00010 2.09258 A28 2.12487 0.00001 -0.00004 0.00005 0.00002 2.12489 A29 2.06249 0.00002 -0.00000 0.00008 0.00008 2.06257 A30 2.06560 -0.00002 -0.00005 -0.00000 -0.00005 2.06555 A31 2.13954 0.00001 0.00005 -0.00005 0.00000 2.13955 A32 2.07648 0.00001 0.00000 0.00004 0.00005 2.07653 A33 2.06183 0.00000 -0.00000 -0.00001 -0.00001 2.06182 A34 2.08894 -0.00001 -0.00005 0.00001 -0.00004 2.08891 A35 2.13147 0.00001 0.00006 -0.00001 0.00005 2.13152 A36 2.08589 -0.00001 0.00005 -0.00009 -0.00004 2.08585 A37 2.05557 0.00001 0.00001 0.00007 0.00008 2.05565 A38 2.14084 -0.00000 -0.00005 0.00001 -0.00003 2.14081 A39 2.05599 0.00000 -0.00012 0.00017 0.00006 2.05604 A40 2.03499 0.00002 -0.00006 0.00012 0.00006 2.03505 A41 2.08678 -0.00001 -0.00001 0.00003 0.00001 2.08679 A42 2.16048 -0.00001 0.00008 -0.00015 -0.00007 2.16041 A43 2.22635 0.00001 0.00001 -0.00004 -0.00002 2.22633 A44 2.04282 -0.00001 0.00006 -0.00001 0.00005 2.04286 A45 2.01398 -0.00000 -0.00007 0.00005 -0.00002 2.01396 A46 1.96821 -0.00000 0.00003 -0.00003 -0.00000 1.96821 A47 2.19334 0.00000 0.00009 -0.00006 0.00003 2.19337 A48 2.12031 -0.00000 -0.00010 0.00008 -0.00002 2.12028 A49 1.95303 -0.00001 -0.00000 -0.00003 -0.00003 1.95300 A50 2.10053 0.00000 -0.00003 0.00001 -0.00002 2.10051 A51 2.22960 0.00001 0.00003 0.00003 0.00006 2.22965 A52 1.99346 0.00001 -0.00001 0.00002 0.00001 1.99347 A53 2.10119 -0.00000 -0.00002 -0.00000 -0.00002 2.10116 A54 2.18850 -0.00000 0.00003 -0.00001 0.00001 2.18851 A55 2.12078 0.00001 -0.00001 0.00003 0.00001 2.12079 A56 2.07885 -0.00000 0.00001 -0.00001 0.00001 2.07885 A57 2.08356 -0.00001 0.00000 -0.00002 -0.00002 2.08354 A58 2.10332 0.00000 -0.00000 0.00002 0.00002 2.10333 A59 2.10798 -0.00000 0.00000 0.00000 0.00000 2.10799 A60 2.07187 -0.00000 0.00000 -0.00002 -0.00002 2.07185 A61 2.08853 0.00000 0.00001 -0.00001 -0.00000 2.08853 A62 2.09992 0.00000 -0.00000 0.00001 0.00000 2.09992 A63 2.09473 -0.00000 -0.00001 0.00000 -0.00000 2.09473 A64 2.09892 -0.00000 -0.00001 0.00000 -0.00000 2.09892 A65 2.09151 0.00000 0.00001 -0.00000 0.00001 2.09152 A66 2.09275 0.00000 -0.00000 0.00000 -0.00000 2.09274 A67 2.08770 0.00000 0.00001 0.00000 0.00001 2.08771 A68 2.09406 -0.00000 -0.00001 0.00000 -0.00001 2.09406 A69 2.10143 -0.00000 0.00000 -0.00001 -0.00000 2.10142 A70 2.10434 -0.00000 -0.00001 0.00001 -0.00000 2.10434 A71 2.07943 -0.00000 0.00002 -0.00001 0.00001 2.07943 A72 2.09942 0.00000 -0.00001 0.00000 -0.00000 2.09941 A73 3.14192 -0.00000 0.00031 -0.00027 0.00004 3.14196 A74 3.14112 0.00001 0.00043 -0.00011 0.00032 3.14145 D1 -0.00579 0.00000 -0.00034 0.00038 0.00004 -0.00575 D2 3.08090 -0.00000 -0.00006 0.00012 0.00006 3.08097 D3 0.00191 -0.00000 0.00037 -0.00039 -0.00002 0.00189 D4 3.13654 0.00000 0.00023 -0.00010 0.00013 3.13667 D5 -2.84677 -0.00001 -0.00046 -0.00036 -0.00083 -2.84760 D6 -0.76642 -0.00000 -0.00071 -0.00032 -0.00102 -0.76744 D7 1.31693 -0.00001 -0.00008 -0.00053 -0.00060 1.31632 D8 0.00331 -0.00001 0.00027 -0.00040 -0.00013 0.00317 D9 3.13679 0.00000 -0.00007 0.00007 0.00001 3.13680 D10 -0.01137 0.00000 -0.00018 0.00022 0.00004 -0.01133 D11 3.13325 0.00000 -0.00009 0.00015 0.00006 3.13331 D12 -0.01271 -0.00001 0.00010 -0.00024 -0.00013 -0.01285 D13 -3.04074 -0.00001 0.00042 -0.00021 0.00021 -3.04053 D14 0.00581 0.00001 -0.00023 0.00040 0.00017 0.00598 D15 -3.12782 0.00000 0.00009 -0.00006 0.00003 -3.12779 D16 0.01595 0.00000 0.00005 0.00001 0.00006 0.01601 D17 -3.12851 0.00000 -0.00003 0.00007 0.00004 -3.12847 D18 3.03165 0.00000 -0.00028 -0.00003 -0.00031 3.03133 D19 -0.11281 0.00000 -0.00037 0.00004 -0.00033 -0.11314 D20 1.75908 -0.00000 -0.00018 0.00001 -0.00017 1.75891 D21 -0.34858 0.00000 -0.00014 0.00002 -0.00012 -0.34870 D22 -2.44106 -0.00000 -0.00019 0.00001 -0.00019 -2.44125 D23 -1.24462 -0.00000 0.00019 0.00005 0.00024 -1.24438 D24 2.93090 0.00001 0.00023 0.00007 0.00029 2.93120 D25 0.83842 -0.00000 0.00018 0.00005 0.00023 0.83865 D26 0.00819 -0.00000 0.00021 -0.00025 -0.00005 0.00814 D27 -3.08111 0.00000 -0.00006 -0.00001 -0.00007 -3.08118 D28 -0.00681 0.00000 0.00008 -0.00005 0.00004 -0.00678 D29 -3.13867 0.00000 -0.00012 0.00010 -0.00002 -3.13869 D30 1.21143 -0.00000 0.00001 0.00010 0.00011 1.21154 D31 -0.89100 0.00001 0.00002 0.00021 0.00023 -0.89077 D32 -2.94774 0.00001 -0.00000 0.00014 0.00014 -2.94760 D33 -2.99372 -0.00001 0.00002 0.00010 0.00012 -2.99360 D34 1.18703 0.00000 0.00003 0.00021 0.00024 1.18727 D35 -0.86971 0.00001 0.00001 0.00014 0.00015 -0.86956 D36 -0.88916 -0.00001 0.00006 0.00004 0.00010 -0.88906 D37 -2.99159 0.00000 0.00007 0.00015 0.00022 -2.99137 D38 1.23486 0.00001 0.00004 0.00008 0.00013 1.23498 D39 -0.06904 0.00000 0.00004 -0.00008 -0.00004 -0.06908 D40 -3.12397 0.00000 0.00008 -0.00004 0.00004 -3.12394 D41 1.95871 -0.00000 -0.00000 -0.00012 -0.00013 1.95858 D42 -1.09623 -0.00000 0.00004 -0.00009 -0.00005 -1.09628 D43 -2.21064 -0.00001 -0.00044 0.00008 -0.00036 -2.21100 D44 1.01761 -0.00001 -0.00040 0.00012 -0.00028 1.01733 D45 0.10418 0.00001 0.00045 0.00009 0.00054 0.10472 D46 -3.02747 0.00001 0.00021 0.00015 0.00036 -3.02711 D47 -1.94590 0.00000 0.00056 0.00003 0.00059 -1.94531 D48 1.20564 0.00000 0.00031 0.00010 0.00041 1.20605 D49 2.24310 -0.00000 0.00089 -0.00014 0.00075 2.24385 D50 -0.88855 -0.00000 0.00065 -0.00008 0.00057 -0.88798 D51 -3.08681 0.00000 -0.00000 0.00015 0.00015 -3.08666 D52 -0.00601 -0.00000 0.00015 0.00005 0.00020 -0.00581 D53 -0.02880 0.00000 -0.00004 0.00011 0.00007 -0.02873 D54 3.05199 0.00000 0.00011 0.00002 0.00013 3.05212 D55 0.04099 -0.00001 -0.00020 -0.00013 -0.00033 0.04067 D56 3.13570 -0.00001 -0.00014 -0.00015 -0.00029 3.13541 D57 -3.01539 -0.00001 -0.00016 -0.00008 -0.00025 -3.01563 D58 0.07932 -0.00001 -0.00010 -0.00010 -0.00020 0.07912 D59 3.13590 0.00000 -0.00011 0.00021 0.00010 3.13600 D60 -0.05249 0.00000 0.00020 -0.00007 0.00012 -0.05237 D61 0.05286 0.00000 -0.00025 0.00030 0.00005 0.05291 D62 -3.13553 0.00000 0.00005 0.00002 0.00007 -3.13546 D63 -3.10113 -0.00001 0.00010 -0.00029 -0.00018 -3.10132 D64 0.08433 -0.00000 -0.00017 -0.00008 -0.00025 0.08408 D65 0.08797 -0.00000 -0.00021 0.00000 -0.00021 0.08776 D66 -3.00976 -0.00000 -0.00048 0.00021 -0.00027 -3.01003 D67 -0.03850 0.00000 0.00006 0.00002 0.00008 -0.03842 D68 3.05699 0.00000 0.00035 -0.00020 0.00015 3.05714 D69 3.04861 0.00001 0.00015 0.00002 0.00017 3.04879 D70 -0.04478 0.00000 0.00009 0.00003 0.00013 -0.04465 D71 0.08552 0.00001 -0.00057 0.00041 -0.00016 0.08536 D72 -3.11544 0.00000 -0.00027 0.00014 -0.00013 -3.11557 D73 -3.06588 0.00001 -0.00033 0.00035 0.00002 -3.06586 D74 0.01635 0.00000 -0.00003 0.00007 0.00004 0.01639 D75 0.00233 0.00000 -0.00035 0.00034 -0.00001 0.00232 D76 3.13362 0.00000 -0.00013 0.00019 0.00006 3.13367 D77 -3.13167 -0.00000 -0.00019 0.00003 -0.00016 -3.13183 D78 -0.00038 -0.00000 0.00002 -0.00012 -0.00010 -0.00048 D79 -3.07749 -0.00001 -0.00119 -0.00029 -0.00148 -3.07897 D80 0.06485 -0.00001 -0.00117 -0.00028 -0.00144 0.06340 D81 0.07500 -0.00001 -0.00142 -0.00013 -0.00155 0.07345 D82 -3.06585 -0.00001 -0.00140 -0.00012 -0.00151 -3.06737 D83 -3.13852 0.00000 -0.00002 0.00001 -0.00001 -3.13853 D84 0.00842 -0.00000 -0.00011 -0.00001 -0.00011 0.00831 D85 0.00233 -0.00000 -0.00004 -0.00001 -0.00004 0.00228 D86 -3.13391 -0.00000 -0.00013 -0.00002 -0.00015 -3.13406 D87 3.13870 -0.00000 0.00002 -0.00001 0.00000 3.13871 D88 -0.00138 -0.00000 -0.00001 -0.00001 -0.00002 -0.00140 D89 -0.00216 0.00000 0.00004 0.00000 0.00004 -0.00212 D90 3.14093 0.00000 0.00001 0.00001 0.00002 3.14095 D91 -0.00076 0.00000 0.00002 0.00000 0.00003 -0.00074 D92 -3.14080 -0.00000 -0.00001 -0.00000 -0.00002 -3.14082 D93 3.13559 0.00000 0.00011 0.00002 0.00013 3.13572 D94 -0.00445 0.00000 0.00007 0.00001 0.00009 -0.00437 D95 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14102 -0.00000 -0.00003 -0.00000 -0.00003 3.14099 D97 3.13905 0.00000 0.00003 0.00001 0.00004 3.13909 D98 -0.00212 -0.00000 0.00001 0.00001 0.00001 -0.00210 D99 0.00115 0.00000 0.00000 -0.00001 -0.00000 0.00115 D100 -3.14125 0.00000 0.00001 -0.00000 0.00000 -3.14125 D101 -3.14086 0.00000 0.00003 -0.00000 0.00002 -3.14083 D102 -0.00008 0.00000 0.00003 -0.00000 0.00003 -0.00005 D103 0.00044 -0.00000 -0.00002 0.00000 -0.00002 0.00042 D104 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14034 -0.00000 -0.00002 0.00000 -0.00002 -3.14036 D106 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004804 0.000006 NO RMS Displacement 0.001026 0.000004 NO Predicted change in Energy=-7.735265D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228809 5.343807 7.761132 2 9 0 -0.192599 7.367399 1.410007 3 9 0 2.992954 10.100845 4.849910 4 8 0 2.753339 5.899260 5.089412 5 1 0 1.810104 5.709035 5.016144 6 7 0 4.877810 6.222347 1.534500 7 7 0 4.823020 8.230477 2.565368 8 7 0 4.703370 7.228989 3.464808 9 7 0 1.900104 7.716888 8.766793 10 7 0 -0.128190 9.169273 15.927222 11 6 0 4.928645 7.574482 1.428188 12 6 0 4.726398 6.043865 2.831328 13 6 0 4.436905 7.512872 4.850183 14 6 0 2.940862 7.292200 5.172531 15 6 0 2.057948 8.057820 4.145699 16 6 0 1.277310 7.347695 3.234695 17 6 0 0.556037 8.059059 2.293458 18 6 0 0.539758 9.450700 2.270188 19 6 0 1.345991 10.156898 3.146577 20 6 0 2.096910 9.443590 4.036939 21 6 0 2.586434 7.820873 6.500001 22 6 0 2.229358 7.104922 7.620626 23 6 0 1.791081 5.502707 9.372687 24 6 0 1.658628 6.848167 9.748846 25 6 0 1.278193 7.323964 11.084001 26 6 0 1.091857 6.439027 12.148936 27 6 0 0.729981 6.909530 13.397371 28 6 0 0.550453 8.281260 13.594115 29 6 0 0.736557 9.175221 12.535251 30 6 0 1.097922 8.694722 11.291739 31 6 0 0.175912 8.771236 14.882098 32 1 0 5.053620 8.088692 0.489789 33 1 0 4.633583 5.106989 3.352182 34 1 0 1.258405 6.269083 3.202136 35 1 0 -0.145873 9.937468 1.582838 36 1 0 2.595774 8.894881 6.619759 37 1 0 1.639953 4.628778 9.984508 38 1 0 1.231875 5.376327 12.015510 39 1 0 0.587488 6.222815 14.218410 40 1 0 0.596914 10.234546 12.692423 41 1 0 1.243489 9.375231 10.466268 42 1 0 4.715867 8.543372 5.033697 43 1 0 5.022046 6.848691 5.482732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091891 0.000000 3 F 5.629257 5.427007 0.000000 4 O 2.778803 4.936800 4.215221 0.000000 5 H 2.800654 4.445808 4.551347 0.965011 0.000000 6 N 6.823488 5.199585 5.439428 4.153933 4.668636 7 N 6.485272 5.218831 3.473693 4.011103 4.630511 8 N 5.304316 5.311485 3.618229 2.865334 3.617720 9 N 2.598252 7.656621 4.713761 4.189859 4.255226 10 N 9.320658 14.628753 11.546264 11.681367 11.609559 11 C 7.236795 5.125461 4.673070 4.576340 5.106723 12 C 5.570548 5.288518 4.851658 3.002136 3.659277 13 C 4.249018 5.769599 2.963544 2.344220 3.190839 14 C 3.317244 4.897021 2.827593 1.407962 1.951790 15 C 4.523982 3.609107 2.354591 2.456327 2.517120 16 C 5.040788 2.343182 3.623836 2.777877 2.478434 17 C 6.329788 1.348827 4.079571 4.160556 3.808978 18 C 7.061864 2.369894 3.618816 5.045858 4.811872 19 C 6.726018 3.628255 2.370016 4.886994 4.847078 20 C 5.540327 4.056253 1.376881 3.755112 3.871434 21 C 2.802535 5.816932 2.843647 2.389605 2.695252 22 C 1.766710 6.671324 4.151566 2.852231 2.984561 23 C 1.677488 8.415244 6.560708 4.407907 4.361468 24 C 2.557189 8.557620 6.029918 4.879461 4.870219 25 C 3.983234 9.785258 7.036716 6.335688 6.301573 26 C 4.663152 10.855242 8.384441 7.272465 7.205934 27 C 6.038639 12.031528 9.400246 8.610273 8.535386 28 C 6.743085 12.240904 9.259471 9.102560 9.043486 29 C 6.300695 11.309403 8.063037 8.380922 8.348887 30 C 4.997272 10.053649 6.860430 7.001705 6.986031 31 C 8.165158 13.550047 10.504683 10.525591 10.458714 32 H 8.269605 5.374930 5.225491 5.589403 6.055663 33 H 5.027709 5.672171 5.465660 2.679735 3.332156 34 H 4.752080 2.554101 4.517324 2.435858 1.977031 35 H 8.056807 2.576297 4.533507 6.083470 5.787320 36 H 3.748002 6.103256 2.178180 3.367571 3.652187 37 H 2.408614 9.185878 7.624842 5.178390 5.087293 38 H 4.369745 10.884401 8.761751 7.110495 7.031086 39 H 6.720345 12.883081 10.420852 9.387982 9.297336 40 H 7.134427 11.667766 8.201457 9.013914 8.993183 41 H 4.953886 9.386671 5.927109 6.578191 6.592867 42 H 4.884831 6.213460 2.329791 3.293319 4.059217 43 H 3.906143 6.636917 3.885123 2.490613 3.439927 6 7 8 9 10 6 N 0.000000 7 N 2.257937 0.000000 8 N 2.183998 1.351401 0.000000 9 N 7.962817 6.874946 6.017258 0.000000 10 N 15.520788 14.280579 13.506311 7.582555 0.000000 11 C 1.357261 1.317067 2.077964 7.940244 15.438165 12 C 1.317780 2.204845 1.344004 6.783561 14.312151 13 C 3.585193 2.425782 1.439048 4.670847 12.094815 14 C 4.258124 3.349653 2.454944 3.765934 11.340453 15 C 4.258984 3.189495 2.854616 4.636342 12.034069 16 C 4.137713 3.714749 3.435831 5.579273 12.899373 17 C 4.756811 4.279073 4.388787 6.620247 13.695994 18 C 5.457307 4.463452 4.868139 6.860213 13.676255 19 C 5.527498 4.017292 4.466085 6.152034 12.903236 20 C 4.936802 3.326987 3.467770 5.039023 12.099799 21 C 5.697534 4.544384 3.747551 2.370698 9.902518 22 C 6.695832 5.792200 4.838074 1.340377 8.878013 23 C 8.454760 7.935551 6.809150 2.298171 7.751725 24 C 8.844788 7.970352 6.993184 1.333197 6.837586 25 C 10.264686 9.271174 8.354219 2.431176 5.370276 26 C 11.271497 10.439139 9.438281 3.704738 4.818528 27 C 12.585882 11.654619 10.702602 4.843889 3.499006 28 C 12.976881 11.827538 10.998038 5.044116 2.586990 29 C 12.119652 10.816204 10.089418 4.204979 3.500470 30 C 10.751926 9.499549 8.741195 2.824006 4.818324 31 C 14.379258 13.175350 12.378647 6.440608 1.158964 32 H 2.146060 2.093157 3.116488 8.865196 16.319716 33 H 2.146541 3.226630 2.126133 6.603143 14.046646 34 H 3.985384 4.118132 3.585833 5.785614 13.124845 35 H 6.248348 5.345005 5.864540 7.792702 14.364950 36 H 6.181423 4.673344 4.143775 2.545855 9.701760 37 H 9.188353 8.840123 7.658467 3.329704 7.684938 38 H 11.129248 10.504649 9.412658 4.059423 5.615845 39 H 13.389863 12.560406 11.558236 5.803045 3.480496 40 H 12.606469 11.154976 10.537800 4.842259 3.482026 41 H 10.145218 8.749155 8.099233 2.463627 5.634354 42 H 4.202115 2.490388 2.046747 4.748432 11.938406 43 H 4.000206 3.234185 2.078027 4.613605 11.874233 11 12 13 14 15 11 C 0.000000 12 C 2.086263 0.000000 13 C 3.457695 2.513477 0.000000 14 C 4.248655 3.198079 1.546204 0.000000 15 C 3.982384 3.592243 2.540217 1.555666 0.000000 16 C 4.080091 3.709298 3.552482 2.554544 1.394131 17 C 4.483660 4.662856 4.679348 3.816350 2.384646 18 C 4.846801 5.426726 5.059575 4.341430 2.786136 19 C 4.738896 5.333252 4.409863 3.854166 2.431307 20 C 4.279938 4.463837 3.140798 2.574937 1.390577 21 C 5.591954 4.603951 2.498200 1.472172 2.424496 22 C 6.771479 5.504401 3.565815 2.556264 3.607287 23 C 8.789291 7.190155 5.611968 4.708035 5.824193 24 C 8.969609 7.609874 5.670763 4.773254 5.746127 25 C 10.325856 9.035231 6.990968 6.140925 7.020442 26 C 11.443104 10.009189 8.100264 7.267527 8.222264 27 C 12.701664 11.329695 9.335937 8.525399 9.416767 28 C 12.949049 11.759338 9.599545 8.809959 9.570529 29 C 11.979266 10.949445 8.690008 7.912925 8.566169 30 C 10.640443 9.579742 7.351137 6.542798 7.238314 31 C 14.318812 13.166873 10.971729 10.203342 10.923428 32 H 1.077322 3.125891 4.441277 5.198674 4.726593 33 H 3.142824 1.075937 2.840944 3.309701 3.996369 34 H 4.280376 3.495025 3.790241 2.785657 2.174663 35 H 5.599852 6.360652 6.128300 5.423216 3.867578 36 H 5.842786 5.198083 2.903637 2.186811 2.666627 37 H 9.628255 7.918119 6.519373 5.651664 6.784154 38 H 11.427571 9.849188 8.135044 7.308732 8.355042 39 H 13.574330 12.117270 10.210089 9.407969 10.343549 40 H 12.358107 11.482841 9.146243 8.408345 8.939757 41 H 9.925218 9.028896 6.723592 5.936644 6.507573 42 H 3.739481 3.331378 1.083249 2.176086 2.844088 43 H 4.120051 2.786592 1.087954 2.150407 3.469226 16 17 18 19 20 16 C 0.000000 17 C 1.382823 0.000000 18 C 2.428350 1.391930 0.000000 19 C 2.811424 2.398492 1.384480 0.000000 20 C 2.389166 2.707571 2.355033 1.365808 0.000000 21 C 3.549638 4.676991 4.973584 4.270967 2.989902 22 C 4.494634 5.664725 6.081498 5.487442 4.281323 23 C 6.429844 7.627304 8.221798 7.786145 6.640354 24 C 6.544394 7.633136 7.997210 7.391576 6.289212 25 C 7.849343 8.850736 9.096791 8.428097 7.404336 26 C 8.962353 10.002102 10.342372 9.743183 8.708732 27 C 10.186832 11.164612 11.415250 10.770498 9.793244 28 C 10.426766 11.302842 11.384157 10.644339 9.751007 29 C 9.493820 10.304015 10.270644 9.459508 8.610684 30 C 8.170840 9.036967 9.070361 8.279080 7.361447 31 C 11.785650 12.614497 12.635439 11.874830 11.034480 32 H 4.726955 4.845859 5.039825 5.008244 4.812500 33 H 4.037219 5.144123 6.066130 6.029272 5.070474 34 H 1.079268 2.126742 3.392295 3.889198 3.387843 35 H 3.385410 2.127457 1.086040 2.172345 3.361042 36 H 3.948517 4.855513 4.843026 3.900979 2.687174 37 H 7.285877 8.490816 9.163629 8.797944 7.665820 38 H 8.999504 10.108022 10.585407 10.075954 8.997138 39 H 11.062694 12.065540 12.376652 11.774456 10.784901 40 H 9.911885 10.624165 10.451826 9.575506 8.820034 41 H 7.510505 8.306607 8.226582 7.362023 6.486082 42 H 4.060755 5.004763 5.089215 4.185780 2.943273 43 H 4.396103 5.619759 6.097687 5.469482 4.168961 21 22 23 24 25 21 C 0.000000 22 C 1.376914 0.000000 23 C 3.776084 2.414311 0.000000 24 C 3.515960 2.218327 1.403319 0.000000 25 C 4.792857 3.598286 2.551202 1.467567 0.000000 26 C 6.004476 4.716239 3.012170 2.499811 1.397112 27 C 7.200741 5.971355 4.393537 3.765353 2.413290 28 C 7.394838 6.315462 5.203841 4.250635 2.783287 29 C 6.456047 5.537881 4.959959 3.745590 2.413845 30 C 5.093137 4.157485 3.788429 2.470764 1.398080 31 C 8.773446 7.728015 6.606486 5.678637 4.211313 32 H 6.502413 7.732599 9.810064 9.939567 11.272799 33 H 4.633006 5.290713 6.669549 7.266317 8.715197 34 H 3.879127 4.600482 6.240736 6.584446 7.952168 35 H 6.010321 7.079543 9.170640 8.915362 9.956428 36 H 1.080704 2.083255 4.442183 3.854668 4.912561 37 H 4.819449 3.473704 1.077458 2.231944 2.933221 38 H 6.183161 4.826801 2.704292 2.736092 2.159431 39 H 8.131630 6.855990 5.044623 4.638470 3.393246 40 H 6.937586 6.179203 5.902286 4.610796 3.394503 41 H 4.466632 3.771461 4.061061 2.659527 2.142544 42 H 2.684500 3.865756 6.052013 5.869673 7.064754 43 H 2.812860 3.526380 5.232835 5.432524 6.754002 26 27 28 29 30 26 C 0.000000 27 C 1.382360 0.000000 28 C 2.403224 1.397348 0.000000 29 C 2.786079 2.424180 1.398211 0.000000 30 C 2.413086 2.784955 2.402416 1.381226 0.000000 31 C 3.707874 2.444863 1.428026 2.446470 3.707645 32 H 12.423874 13.663452 13.857811 12.841757 11.519416 33 H 9.576065 10.926714 11.473671 10.773397 9.402622 34 H 8.949964 10.228989 10.608642 9.789024 8.446962 35 H 11.198816 12.227784 12.144903 11.014311 9.866823 36 H 6.234162 7.304712 7.293936 6.207119 4.910298 37 H 2.874397 4.204463 5.249466 5.290799 4.305177 38 H 1.080156 2.124182 3.375643 3.866143 3.399048 39 H 2.140995 1.079809 2.151351 3.401756 3.864746 40 H 3.866047 3.401527 2.151867 1.079988 2.141024 41 H 3.387574 3.864548 3.385335 2.139550 1.079669 42 H 8.257623 9.407857 9.523661 8.515131 7.230182 43 H 7.749354 9.003724 9.372403 8.574158 7.249217 31 32 33 34 35 31 C 0.000000 32 H 15.211721 0.000000 33 H 12.893273 4.154549 0.000000 34 H 11.993918 5.007140 3.572787 0.000000 35 H 13.354173 5.625607 7.021916 4.248666 0.000000 36 H 8.610300 6.653381 5.401652 4.512595 5.828738 37 H 6.579495 10.666481 7.292342 6.988330 10.097496 38 H 4.567033 12.442061 9.311144 8.858514 11.469212 39 H 2.665394 14.556883 11.648642 11.036782 13.190684 40 H 2.667057 13.167049 11.394149 10.306698 11.138351 41 H 4.583021 10.756505 8.962189 7.900379 9.008982 42 H 10.846848 4.579073 3.826616 4.525599 6.122781 43 H 10.748455 5.144713 2.779149 4.438700 7.173360 36 37 38 39 40 36 H 0.000000 37 H 5.516771 0.000000 38 H 6.584418 2.202345 0.000000 39 H 8.301364 4.644842 2.446333 0.000000 40 H 6.532028 6.312319 4.946077 4.292168 0.000000 41 H 4.105489 4.787284 4.288533 4.944353 2.472296 42 H 2.670945 7.021099 8.421050 10.333801 8.859003 43 H 3.371427 6.052484 7.694832 9.816776 9.111831 41 42 43 41 H 0.000000 42 H 6.500940 0.000000 43 H 6.745112 1.779697 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356532 0.0584241 0.0556206 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0857520202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0505599043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.001292 -0.000685 0.000310 Rot= 1.000000 0.000011 -0.000004 -0.000048 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 4.22D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3200 1105. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2520 1315. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603721 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008357 -0.000015681 -0.000018536 2 9 0.000000580 0.000011550 0.000008097 3 9 0.000000694 0.000015060 0.000009761 4 8 0.000004393 0.000025158 -0.000020532 5 1 -0.000005832 -0.000001743 0.000010835 6 7 0.000000652 -0.000004467 0.000023843 7 7 0.000002380 0.000014728 0.000003918 8 7 -0.000014101 0.000010944 0.000006361 9 7 -0.000007617 -0.000009510 -0.000001130 10 7 -0.000002875 -0.000003099 0.000001135 11 6 -0.000006523 -0.000013918 0.000009869 12 6 -0.000000644 -0.000013814 -0.000036353 13 6 0.000017621 -0.000006493 -0.000011336 14 6 0.000036628 -0.000029442 -0.000007942 15 6 -0.000023676 0.000014142 -0.000015019 16 6 -0.000008382 -0.000009584 0.000004682 17 6 0.000002888 -0.000019786 0.000006691 18 6 -0.000001376 0.000024755 0.000000546 19 6 0.000004078 -0.000009173 -0.000006008 20 6 -0.000012608 -0.000003520 -0.000004901 21 6 -0.000012908 0.000017408 0.000017684 22 6 -0.000011435 0.000021490 0.000009913 23 6 -0.000004999 0.000006942 0.000030645 24 6 0.000007439 -0.000006008 -0.000025998 25 6 0.000002660 -0.000010876 0.000002467 26 6 -0.000004829 0.000003702 0.000008134 27 6 0.000004779 -0.000012226 -0.000009173 28 6 -0.000007254 0.000008420 0.000011244 29 6 0.000004400 -0.000006938 -0.000007834 30 6 0.000003969 0.000012967 0.000010736 31 6 0.000018025 0.000000984 -0.000004417 32 1 -0.000002084 0.000001737 0.000003508 33 1 -0.000003237 -0.000000264 -0.000004713 34 1 0.000003517 0.000003834 -0.000000517 35 1 0.000005076 0.000002051 0.000003207 36 1 0.000005295 -0.000006372 -0.000005405 37 1 0.000002675 0.000001660 -0.000003026 38 1 -0.000002090 0.000001206 0.000000927 39 1 0.000001225 -0.000000006 0.000000223 40 1 0.000003220 0.000000070 0.000001894 41 1 0.000002776 -0.000002989 0.000000309 42 1 -0.000007692 -0.000010012 -0.000001812 43 1 -0.000003168 -0.000002888 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036628 RMS 0.000011190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030838 RMS 0.000006625 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 DE= -9.38D-08 DEPred=-7.74D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.91D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00182 0.00514 0.00733 0.01106 0.01234 Eigenvalues --- 0.01251 0.01494 0.01632 0.01752 0.01833 Eigenvalues --- 0.01845 0.01896 0.02037 0.02103 0.02118 Eigenvalues --- 0.02126 0.02140 0.02182 0.02190 0.02203 Eigenvalues --- 0.02223 0.02225 0.02248 0.02255 0.02258 Eigenvalues --- 0.02261 0.02288 0.02356 0.02402 0.02440 Eigenvalues --- 0.02502 0.02539 0.02570 0.03273 0.04070 Eigenvalues --- 0.05435 0.05556 0.05895 0.06606 0.07722 Eigenvalues --- 0.08223 0.08521 0.09205 0.11994 0.12733 Eigenvalues --- 0.15834 0.15942 0.15967 0.16000 0.16002 Eigenvalues --- 0.16005 0.16010 0.16032 0.16076 0.16151 Eigenvalues --- 0.16230 0.17735 0.20045 0.22017 0.22063 Eigenvalues --- 0.22975 0.23010 0.23295 0.23612 0.23768 Eigenvalues --- 0.23816 0.24062 0.24903 0.24964 0.25039 Eigenvalues --- 0.25088 0.25375 0.25723 0.25871 0.26803 Eigenvalues --- 0.28010 0.28281 0.31978 0.33543 0.34816 Eigenvalues --- 0.34910 0.35154 0.35460 0.35729 0.35810 Eigenvalues --- 0.35877 0.35911 0.35947 0.36037 0.36150 Eigenvalues --- 0.36315 0.36399 0.36759 0.37435 0.39707 Eigenvalues --- 0.41048 0.41522 0.41891 0.42208 0.42954 Eigenvalues --- 0.43763 0.44856 0.45604 0.46143 0.46433 Eigenvalues --- 0.47063 0.47221 0.47360 0.47858 0.49168 Eigenvalues --- 0.49700 0.50630 0.52240 0.52482 0.54024 Eigenvalues --- 0.54133 0.55003 0.55037 0.57055 0.57997 Eigenvalues --- 0.60741 0.70814 1.28889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.20241199D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.85457 -0.39612 -0.48378 -0.09589 0.12122 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00101064 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 3.33860 0.00001 -0.00009 0.00006 -0.00003 3.33857 R2 3.16999 0.00002 0.00005 0.00002 0.00007 3.17006 R3 2.54891 -0.00001 0.00005 -0.00002 0.00002 2.54894 R4 2.60193 0.00001 -0.00006 0.00002 -0.00004 2.60189 R5 1.82361 0.00000 0.00004 -0.00001 0.00003 1.82363 R6 2.66066 -0.00002 -0.00011 -0.00001 -0.00012 2.66054 R7 2.56485 -0.00000 -0.00002 0.00001 -0.00001 2.56484 R8 2.49024 -0.00003 0.00001 -0.00003 -0.00002 2.49023 R9 2.55378 -0.00001 0.00001 -0.00000 0.00001 2.55378 R10 2.48890 -0.00000 0.00001 -0.00001 0.00000 2.48890 R11 2.53980 0.00002 0.00002 0.00001 0.00003 2.53983 R12 2.71941 -0.00001 -0.00001 -0.00002 -0.00003 2.71937 R13 2.53294 -0.00001 0.00005 -0.00004 0.00002 2.53296 R14 2.51938 -0.00001 -0.00000 -0.00000 -0.00001 2.51937 R15 2.19012 0.00000 -0.00001 0.00001 -0.00000 2.19012 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03323 -0.00000 -0.00000 0.00000 0.00000 2.03323 R18 2.92190 -0.00000 0.00018 -0.00007 0.00011 2.92201 R19 2.04704 -0.00001 0.00001 -0.00002 -0.00001 2.04703 R20 2.05594 -0.00000 0.00001 -0.00001 0.00001 2.05594 R21 2.93978 0.00002 0.00008 0.00005 0.00013 2.93991 R22 2.78200 0.00002 -0.00008 0.00007 -0.00001 2.78199 R23 2.63453 -0.00001 0.00001 -0.00002 -0.00000 2.63452 R24 2.62781 0.00001 -0.00010 0.00005 -0.00005 2.62776 R25 2.61316 -0.00001 0.00000 -0.00001 -0.00001 2.61315 R26 2.03952 -0.00000 -0.00001 -0.00001 -0.00001 2.03951 R27 2.63037 0.00001 -0.00003 0.00002 -0.00001 2.63036 R28 2.61629 -0.00001 0.00001 -0.00003 -0.00002 2.61627 R29 2.05232 -0.00000 0.00000 -0.00001 -0.00001 2.05231 R30 2.58100 -0.00001 0.00007 -0.00003 0.00003 2.58104 R31 2.60199 0.00000 0.00000 0.00002 0.00002 2.60201 R32 2.04224 -0.00001 0.00001 -0.00002 -0.00001 2.04222 R33 2.65189 -0.00001 0.00004 -0.00004 0.00000 2.65189 R34 2.03610 -0.00000 -0.00001 -0.00000 -0.00001 2.03609 R35 2.77330 0.00001 0.00003 -0.00000 0.00003 2.77333 R36 2.64016 0.00000 0.00002 -0.00001 0.00001 2.64017 R37 2.64199 0.00001 0.00001 -0.00000 0.00001 2.64200 R38 2.61228 -0.00001 -0.00003 0.00001 -0.00002 2.61226 R39 2.04120 -0.00000 -0.00000 -0.00000 -0.00001 2.04119 R40 2.64060 0.00001 -0.00000 0.00001 0.00001 2.64061 R41 2.04054 -0.00000 0.00001 -0.00001 0.00000 2.04055 R42 2.64223 0.00000 -0.00001 0.00000 -0.00001 2.64223 R43 2.69858 -0.00001 0.00002 -0.00002 0.00000 2.69858 R44 2.61014 -0.00001 -0.00001 -0.00000 -0.00001 2.61013 R45 2.04088 0.00000 0.00001 -0.00000 0.00001 2.04089 R46 2.04028 -0.00000 -0.00000 0.00000 -0.00000 2.04028 A1 1.55286 -0.00001 0.00003 -0.00001 0.00001 1.55287 A2 1.90677 0.00000 0.00001 0.00001 0.00001 1.90678 A3 1.78884 -0.00000 -0.00000 0.00002 0.00001 1.78885 A4 1.78508 -0.00001 0.00001 -0.00002 -0.00001 1.78507 A5 1.91585 0.00000 -0.00002 0.00002 0.00000 1.91585 A6 2.10707 -0.00001 0.00003 -0.00003 0.00000 2.10708 A7 2.25349 0.00001 -0.00005 0.00002 -0.00003 2.25346 A8 1.95722 0.00000 -0.00001 0.00001 -0.00000 1.95722 A9 2.01037 0.00001 0.00001 0.00000 0.00001 2.01038 A10 2.15086 -0.00000 -0.00001 0.00002 0.00001 2.15087 A11 2.12193 -0.00001 0.00000 -0.00002 -0.00002 2.12191 A12 1.92451 -0.00000 0.00001 -0.00002 -0.00001 1.92450 A13 2.21961 -0.00000 -0.00003 0.00002 -0.00002 2.21960 A14 2.13906 0.00000 0.00002 0.00001 0.00003 2.13909 A15 1.93019 -0.00000 0.00007 -0.00004 0.00003 1.93022 A16 1.87871 0.00000 0.00004 -0.00000 0.00003 1.87875 A17 1.91740 0.00000 -0.00001 0.00001 -0.00000 1.91740 A18 1.92796 -0.00000 -0.00009 0.00003 -0.00006 1.92790 A19 1.88815 -0.00000 -0.00005 -0.00000 -0.00006 1.88809 A20 1.92171 0.00000 0.00005 0.00000 0.00005 1.92176 A21 1.83150 -0.00001 0.00008 -0.00011 -0.00003 1.83146 A22 1.95233 -0.00000 0.00004 -0.00011 -0.00007 1.95226 A23 1.95675 0.00001 0.00013 -0.00001 0.00012 1.95688 A24 1.91908 0.00002 -0.00022 0.00014 -0.00009 1.91900 A25 1.94946 0.00001 -0.00034 0.00021 -0.00014 1.94932 A26 1.85647 -0.00002 0.00029 -0.00010 0.00019 1.85666 A27 2.09258 -0.00002 -0.00006 -0.00009 -0.00015 2.09244 A28 2.12489 0.00002 -0.00005 0.00010 0.00006 2.12494 A29 2.06257 0.00001 0.00010 -0.00001 0.00009 2.06266 A30 2.06555 -0.00001 -0.00007 0.00002 -0.00005 2.06550 A31 2.13955 0.00000 0.00003 -0.00005 -0.00002 2.13952 A32 2.07653 0.00001 0.00004 0.00002 0.00007 2.07659 A33 2.06182 0.00000 -0.00002 0.00002 0.00000 2.06182 A34 2.08891 -0.00001 -0.00004 0.00000 -0.00004 2.08886 A35 2.13152 0.00000 0.00006 -0.00002 0.00004 2.13157 A36 2.08585 -0.00000 -0.00005 0.00000 -0.00005 2.08580 A37 2.05565 0.00000 0.00010 -0.00002 0.00007 2.05572 A38 2.14081 -0.00000 -0.00004 0.00002 -0.00002 2.14079 A39 2.05604 0.00000 0.00006 0.00002 0.00008 2.05612 A40 2.03505 0.00001 0.00004 0.00006 0.00010 2.03515 A41 2.08679 -0.00001 0.00005 -0.00006 -0.00001 2.08678 A42 2.16041 -0.00000 -0.00008 -0.00000 -0.00009 2.16032 A43 2.22633 0.00000 -0.00007 0.00005 -0.00002 2.22631 A44 2.04286 -0.00001 0.00007 -0.00005 0.00002 2.04288 A45 2.01396 0.00001 0.00000 0.00000 0.00000 2.01396 A46 1.96821 -0.00000 0.00001 -0.00001 0.00000 1.96821 A47 2.19337 -0.00001 0.00000 -0.00000 0.00000 2.19337 A48 2.12028 0.00001 -0.00001 0.00001 -0.00000 2.12028 A49 1.95300 -0.00000 -0.00004 0.00000 -0.00004 1.95296 A50 2.10051 0.00000 -0.00003 -0.00001 -0.00003 2.10048 A51 2.22965 0.00000 0.00007 0.00001 0.00007 2.22973 A52 1.99347 0.00001 0.00001 0.00002 0.00003 1.99349 A53 2.10116 -0.00001 -0.00002 -0.00002 -0.00004 2.10112 A54 2.18851 -0.00000 0.00001 0.00000 0.00002 2.18852 A55 2.12079 0.00001 0.00001 0.00003 0.00003 2.12083 A56 2.07885 -0.00000 0.00001 -0.00002 -0.00001 2.07884 A57 2.08354 -0.00000 -0.00002 -0.00000 -0.00002 2.08351 A58 2.10333 0.00000 0.00002 0.00000 0.00002 2.10335 A59 2.10799 0.00000 0.00000 0.00000 0.00001 2.10799 A60 2.07185 -0.00000 -0.00002 -0.00000 -0.00002 2.07183 A61 2.08853 0.00000 -0.00000 0.00001 0.00000 2.08853 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09993 A63 2.09473 -0.00000 0.00000 -0.00001 -0.00001 2.09472 A64 2.09892 -0.00000 -0.00000 -0.00001 -0.00001 2.09891 A65 2.09152 0.00000 0.00001 0.00000 0.00001 2.09153 A66 2.09274 0.00000 -0.00001 0.00001 0.00000 2.09275 A67 2.08771 0.00000 0.00001 0.00000 0.00001 2.08772 A68 2.09406 -0.00000 -0.00001 -0.00000 -0.00001 2.09405 A69 2.10142 -0.00000 -0.00001 0.00000 -0.00000 2.10142 A70 2.10434 0.00000 -0.00000 0.00001 0.00000 2.10434 A71 2.07943 -0.00000 0.00001 -0.00002 -0.00001 2.07943 A72 2.09941 0.00000 -0.00001 0.00001 0.00000 2.09941 A73 3.14196 -0.00000 0.00007 -0.00008 -0.00001 3.14195 A74 3.14145 -0.00001 0.00028 -0.00031 -0.00003 3.14142 D1 -0.00575 0.00000 -0.00002 -0.00012 -0.00014 -0.00589 D2 3.08097 -0.00000 0.00005 -0.00018 -0.00013 3.08084 D3 0.00189 0.00000 0.00004 0.00014 0.00018 0.00207 D4 3.13667 0.00000 0.00017 0.00005 0.00022 3.13689 D5 -2.84760 -0.00001 -0.00113 -0.00003 -0.00116 -2.84875 D6 -0.76744 0.00000 -0.00133 0.00001 -0.00132 -0.76876 D7 1.31632 -0.00002 -0.00084 -0.00020 -0.00104 1.31529 D8 0.00317 0.00000 0.00004 0.00015 0.00019 0.00336 D9 3.13680 0.00000 -0.00001 -0.00001 -0.00002 3.13678 D10 -0.01133 -0.00000 -0.00004 -0.00011 -0.00015 -0.01148 D11 3.13331 -0.00000 -0.00000 -0.00002 -0.00003 3.13329 D12 -0.01285 0.00000 0.00000 0.00004 0.00004 -0.01280 D13 -3.04053 -0.00000 0.00038 -0.00013 0.00025 -3.04027 D14 0.00598 -0.00000 -0.00003 -0.00012 -0.00015 0.00583 D15 -3.12779 0.00000 0.00002 0.00004 0.00006 -3.12773 D16 0.01601 0.00000 0.00002 0.00005 0.00007 0.01608 D17 -3.12847 -0.00000 -0.00001 -0.00004 -0.00005 -3.12851 D18 3.03133 0.00000 -0.00039 0.00023 -0.00016 3.03118 D19 -0.11314 0.00000 -0.00042 0.00014 -0.00028 -0.11342 D20 1.75891 0.00000 -0.00018 0.00017 -0.00000 1.75891 D21 -0.34870 0.00000 -0.00013 0.00016 0.00003 -0.34867 D22 -2.44125 0.00000 -0.00021 0.00015 -0.00005 -2.44130 D23 -1.24438 -0.00000 0.00027 -0.00003 0.00025 -1.24413 D24 2.93120 0.00000 0.00032 -0.00004 0.00028 2.93148 D25 0.83865 -0.00000 0.00025 -0.00005 0.00020 0.83885 D26 0.00814 -0.00000 -0.00000 0.00006 0.00006 0.00820 D27 -3.08118 0.00000 -0.00008 0.00012 0.00005 -3.08113 D28 -0.00678 0.00000 0.00004 0.00004 0.00008 -0.00670 D29 -3.13869 0.00000 -0.00005 0.00000 -0.00004 -3.13873 D30 1.21154 -0.00000 -0.00006 -0.00002 -0.00007 1.21147 D31 -0.89077 0.00000 -0.00003 0.00011 0.00007 -0.89069 D32 -2.94760 0.00001 -0.00004 0.00002 -0.00002 -2.94762 D33 -2.99360 -0.00000 -0.00003 -0.00002 -0.00005 -2.99365 D34 1.18727 0.00000 -0.00000 0.00010 0.00010 1.18737 D35 -0.86956 0.00000 -0.00001 0.00001 0.00000 -0.86956 D36 -0.88906 -0.00000 -0.00006 -0.00000 -0.00006 -0.88912 D37 -2.99137 0.00000 -0.00003 0.00012 0.00009 -2.99128 D38 1.23498 0.00000 -0.00004 0.00003 -0.00001 1.23498 D39 -0.06908 -0.00000 0.00001 -0.00011 -0.00010 -0.06918 D40 -3.12394 -0.00000 0.00016 -0.00020 -0.00004 -3.12398 D41 1.95858 -0.00001 -0.00001 -0.00023 -0.00024 1.95834 D42 -1.09628 -0.00001 0.00014 -0.00032 -0.00018 -1.09646 D43 -2.21100 0.00000 -0.00037 0.00003 -0.00034 -2.21134 D44 1.01733 0.00000 -0.00022 -0.00006 -0.00028 1.01705 D45 0.10472 0.00000 0.00053 -0.00010 0.00043 0.10515 D46 -3.02711 0.00000 0.00035 0.00001 0.00035 -3.02676 D47 -1.94531 0.00001 0.00057 -0.00009 0.00048 -1.94483 D48 1.20605 0.00001 0.00039 0.00002 0.00040 1.20645 D49 2.24385 -0.00001 0.00085 -0.00031 0.00054 2.24439 D50 -0.88798 -0.00001 0.00067 -0.00020 0.00047 -0.88751 D51 -3.08666 0.00000 0.00020 -0.00001 0.00018 -3.08648 D52 -0.00581 -0.00000 0.00026 -0.00010 0.00017 -0.00564 D53 -0.02873 0.00000 0.00005 0.00008 0.00012 -0.02861 D54 3.05212 0.00000 0.00011 -0.00001 0.00010 3.05222 D55 0.04067 -0.00001 -0.00033 -0.00005 -0.00038 0.04029 D56 3.13541 -0.00001 -0.00037 -0.00003 -0.00039 3.13502 D57 -3.01563 -0.00001 -0.00018 -0.00013 -0.00030 -3.01594 D58 0.07912 -0.00001 -0.00021 -0.00011 -0.00032 0.07880 D59 3.13600 0.00000 0.00017 -0.00013 0.00004 3.13604 D60 -0.05237 0.00000 0.00016 -0.00001 0.00014 -0.05223 D61 0.05291 0.00000 0.00011 -0.00005 0.00006 0.05297 D62 -3.13546 0.00000 0.00009 0.00007 0.00016 -3.13530 D63 -3.10132 -0.00000 -0.00023 0.00010 -0.00014 -3.10145 D64 0.08408 -0.00000 -0.00030 0.00008 -0.00023 0.08385 D65 0.08776 -0.00000 -0.00022 -0.00003 -0.00024 0.08752 D66 -3.01003 -0.00000 -0.00029 -0.00004 -0.00033 -3.01036 D67 -0.03842 0.00000 0.00006 -0.00000 0.00006 -0.03836 D68 3.05714 0.00000 0.00014 0.00002 0.00016 3.05729 D69 3.04879 0.00001 0.00012 0.00009 0.00021 3.04900 D70 -0.04465 0.00000 0.00016 0.00007 0.00023 -0.04442 D71 0.08536 0.00001 -0.00022 0.00025 0.00003 0.08539 D72 -3.11557 0.00000 -0.00014 0.00018 0.00004 -3.11553 D73 -3.06586 0.00001 -0.00004 0.00014 0.00010 -3.06576 D74 0.01639 0.00000 0.00004 0.00007 0.00012 0.01651 D75 0.00232 -0.00000 -0.00005 -0.00013 -0.00019 0.00213 D76 3.13367 -0.00000 0.00003 -0.00009 -0.00006 3.13361 D77 -3.13183 -0.00000 -0.00019 -0.00004 -0.00024 -3.13207 D78 -0.00048 -0.00000 -0.00011 -0.00000 -0.00011 -0.00059 D79 -3.07897 -0.00001 -0.00168 -0.00010 -0.00178 -3.08075 D80 0.06340 -0.00001 -0.00163 -0.00010 -0.00174 0.06167 D81 0.07345 -0.00001 -0.00177 -0.00015 -0.00192 0.07153 D82 -3.06737 -0.00001 -0.00173 -0.00014 -0.00187 -3.06924 D83 -3.13853 0.00000 -0.00001 0.00001 0.00000 -3.13852 D84 0.00831 -0.00000 -0.00013 0.00000 -0.00013 0.00818 D85 0.00228 -0.00000 -0.00005 0.00001 -0.00004 0.00224 D86 -3.13406 -0.00000 -0.00017 -0.00000 -0.00018 -3.13424 D87 3.13871 -0.00000 0.00001 -0.00001 -0.00000 3.13870 D88 -0.00140 -0.00000 -0.00002 -0.00001 -0.00002 -0.00142 D89 -0.00212 0.00000 0.00005 -0.00001 0.00004 -0.00208 D90 3.14095 0.00000 0.00003 -0.00001 0.00002 3.14098 D91 -0.00074 -0.00000 0.00003 -0.00001 0.00002 -0.00072 D92 -3.14082 -0.00000 -0.00002 -0.00001 -0.00002 -3.14085 D93 3.13572 0.00000 0.00015 -0.00000 0.00015 3.13587 D94 -0.00437 0.00000 0.00010 0.00001 0.00011 -0.00426 D95 -0.00099 0.00000 -0.00000 0.00001 0.00001 -0.00098 D96 3.14099 0.00000 -0.00003 0.00002 -0.00001 3.14098 D97 3.13909 0.00000 0.00005 0.00000 0.00005 3.13915 D98 -0.00210 0.00000 0.00002 0.00001 0.00003 -0.00207 D99 0.00115 -0.00000 -0.00000 -0.00001 -0.00001 0.00114 D100 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14124 D101 -3.14083 -0.00000 0.00002 -0.00002 0.00001 -3.14083 D102 -0.00005 -0.00000 0.00003 -0.00001 0.00002 -0.00003 D103 0.00042 0.00000 -0.00002 0.00001 -0.00001 0.00040 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14036 -0.00000 -0.00003 -0.00000 -0.00003 -3.14039 D106 -0.00027 -0.00000 -0.00001 -0.00000 -0.00001 -0.00028 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.005178 0.000006 NO RMS Displacement 0.001011 0.000004 NO Predicted change in Energy=-5.777714D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229539 5.343821 7.761396 2 9 0 -0.191665 7.366724 1.408789 3 9 0 2.991484 10.101180 4.850202 4 8 0 2.752941 5.899407 5.089243 5 1 0 1.809659 5.709012 5.016861 6 7 0 4.877741 6.222739 1.534771 7 7 0 4.822888 8.230836 2.565703 8 7 0 4.703174 7.229312 3.465099 9 7 0 1.899764 7.716824 8.766878 10 7 0 -0.128008 9.169275 15.927403 11 6 0 4.928477 7.574875 1.428497 12 6 0 4.726188 6.044201 2.831565 13 6 0 4.436414 7.513126 4.850414 14 6 0 2.940284 7.292295 5.172527 15 6 0 2.057534 8.057841 4.145397 16 6 0 1.277454 7.347443 3.234131 17 6 0 0.556494 8.058595 2.292499 18 6 0 0.540088 9.450224 2.268939 19 6 0 1.345715 10.156620 3.145711 20 6 0 2.096229 9.443594 4.036665 21 6 0 2.585789 7.820937 6.499985 22 6 0 2.229200 7.104906 7.620727 23 6 0 1.792123 5.502642 9.373081 24 6 0 1.658896 6.848079 9.749053 25 6 0 1.278430 7.323873 11.084216 26 6 0 1.090652 6.438831 12.148817 27 6 0 0.728776 6.909349 13.397235 28 6 0 0.550674 8.281218 13.594326 29 6 0 0.738193 9.175281 12.535803 30 6 0 1.099548 8.694767 11.292298 31 6 0 0.176125 8.771224 14.882296 32 1 0 5.053538 8.089125 0.490133 33 1 0 4.633368 5.107289 3.352356 34 1 0 1.258805 6.268829 3.201711 35 1 0 -0.145072 9.936853 1.581029 36 1 0 2.594707 8.894951 6.619665 37 1 0 1.641780 4.628675 9.985034 38 1 0 1.229415 5.376006 12.015116 39 1 0 0.585147 6.222540 14.218001 40 1 0 0.599654 10.234715 12.693241 41 1 0 1.246203 9.375364 10.467095 42 1 0 4.715190 8.543651 5.034036 43 1 0 5.021467 6.848953 5.483057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092953 0.000000 3 F 5.629216 5.427063 0.000000 4 O 2.779033 4.936545 4.215321 0.000000 5 H 2.800382 4.446514 4.551442 0.965024 0.000000 6 N 6.823220 5.198409 5.439885 4.153744 4.669261 7 N 6.485024 5.218322 3.474358 4.011047 4.631125 8 N 5.303971 5.311002 3.618842 2.865292 3.618246 9 N 2.598248 7.657553 4.713529 4.189978 4.254651 10 N 9.320720 14.630222 11.545738 11.681508 11.608958 11 C 7.236537 5.124410 4.673566 4.576157 5.107330 12 C 5.570190 5.287593 4.852131 3.001963 3.659783 13 C 4.248529 5.769344 2.964092 2.344186 3.190983 14 C 3.317220 4.896976 2.827781 1.407896 1.951751 15 C 4.524482 3.609095 2.354623 2.456272 2.517515 16 C 5.041537 2.343194 3.623900 2.777645 2.479076 17 C 6.330712 1.348840 4.079605 4.160319 3.809607 18 C 7.062852 2.369872 3.618841 5.045705 4.812437 19 C 6.726718 3.628217 2.370005 4.886867 4.847439 20 C 5.540715 4.056301 1.376860 3.755057 3.871693 21 C 2.802531 5.817288 2.843568 2.389646 2.694859 22 C 1.766695 6.672130 4.151451 2.852358 2.984067 23 C 1.677524 8.416660 6.560599 4.408159 4.361142 24 C 2.557188 8.558830 6.029693 4.879626 4.869687 25 C 3.983259 9.786568 7.036399 6.335849 6.301014 26 C 4.663216 10.856037 8.384256 7.272673 7.205166 27 C 6.038696 12.032425 9.399969 8.610456 8.534623 28 C 6.743142 12.242331 9.259024 9.102716 9.042909 29 C 6.300727 11.311320 8.062449 8.381039 8.348506 30 C 4.997298 10.055580 6.859885 7.001831 6.985707 31 C 8.165220 13.551504 10.504187 10.525739 10.458125 32 H 8.269397 5.373821 5.225958 5.589224 6.056316 33 H 5.027323 5.671282 5.466101 2.679596 3.332564 34 H 4.752756 2.554175 4.517367 2.435507 1.977777 35 H 8.058018 2.576315 4.533484 6.083339 5.787965 36 H 3.747989 6.103489 2.177940 3.367567 3.651779 37 H 2.408622 9.187514 7.624730 5.178630 5.087048 38 H 4.369831 10.884696 8.761744 7.110752 7.030160 39 H 6.720411 12.883652 10.420651 9.388182 9.296457 40 H 7.134456 11.670065 8.200728 9.014007 8.992936 41 H 4.953897 9.389089 5.926407 6.578284 6.592774 42 H 4.884247 6.213276 2.330418 3.293250 4.059259 43 H 3.905267 6.636603 3.885655 2.490569 3.439843 6 7 8 9 10 6 N 0.000000 7 N 2.257938 0.000000 8 N 2.183994 1.351404 0.000000 9 N 7.962664 6.874840 6.017112 0.000000 10 N 15.520550 14.280304 13.506029 7.582519 0.000000 11 C 1.357254 1.317069 2.077961 7.940093 15.437890 12 C 1.317770 2.204860 1.344018 6.783383 14.311894 13 C 3.585158 2.425772 1.439031 4.670629 12.094481 14 C 4.258047 3.349715 2.455007 3.765934 11.340407 15 C 4.258702 3.189443 2.854589 4.636730 12.034432 16 C 4.137010 3.714470 3.435529 5.579874 12.900138 17 C 4.755806 4.278601 4.388354 6.621085 13.697181 18 C 5.456272 4.462887 4.867703 6.861239 13.677680 19 C 5.526822 4.016938 4.465834 6.152812 12.904200 20 C 4.936617 3.327038 3.467837 5.039369 12.100088 21 C 5.697423 4.544359 3.747515 2.370712 9.902471 22 C 6.695659 5.792081 4.837899 1.340385 8.878002 23 C 8.454507 7.935299 6.808808 2.298189 7.751790 24 C 8.844572 7.970156 6.992929 1.333193 6.837616 25 C 10.264474 9.270967 8.353966 2.431156 5.370293 26 C 11.271501 10.439202 9.438334 3.704787 4.818523 27 C 12.585842 11.654620 10.702596 4.843907 3.499014 28 C 12.976660 11.827293 10.997773 5.044089 2.586988 29 C 12.119244 10.815711 10.088882 4.204895 3.500470 30 C 10.751512 9.499050 8.740637 2.823910 4.818325 31 C 14.379026 13.175085 12.378370 6.440576 1.158962 32 H 2.146059 2.093150 3.116481 8.865067 16.319451 33 H 2.146523 3.226652 2.126162 6.602978 14.046432 34 H 3.984659 4.117847 3.585467 5.786069 13.125513 35 H 6.247034 5.344222 5.863956 7.793991 14.366903 36 H 6.181352 4.673376 4.143824 2.545869 9.701671 37 H 9.188005 8.839767 7.658002 3.329733 7.685112 38 H 11.129460 10.504975 9.412999 4.059538 5.615824 39 H 13.389947 12.560563 11.558401 5.803089 3.480503 40 H 12.605928 11.154293 10.537074 4.842147 3.482020 41 H 10.144630 8.748406 8.098403 2.463460 5.634350 42 H 4.202131 2.490405 2.046752 4.748092 11.937899 43 H 4.000220 3.234190 2.078013 4.613211 11.873726 11 12 13 14 15 11 C 0.000000 12 C 2.086261 0.000000 13 C 3.457666 2.513456 0.000000 14 C 4.248591 3.198015 1.546262 0.000000 15 C 3.982100 3.592021 2.540242 1.555733 0.000000 16 C 4.079462 3.708675 3.552302 2.554491 1.394129 17 C 4.482714 4.662051 4.679128 3.816312 2.384608 18 C 4.845745 5.425954 5.059418 4.341477 2.786121 19 C 4.738187 5.332756 4.409818 3.854218 2.431242 20 C 4.279753 4.463724 3.140916 2.575014 1.390551 21 C 5.591844 4.603847 2.498128 1.472166 2.424718 22 C 6.771313 5.504191 3.565540 2.556255 3.607696 23 C 8.789043 7.189816 5.611492 4.708055 5.824789 24 C 8.969395 7.609609 5.670411 4.773246 5.746598 25 C 10.325635 9.034979 6.990634 6.140913 7.020891 26 C 11.443110 10.009199 8.100304 7.267611 8.222578 27 C 12.701618 11.329659 9.335914 8.525446 9.417066 28 C 12.948802 11.759090 9.599216 8.809932 9.570934 29 C 11.978816 10.948973 8.689350 7.912817 8.566694 30 C 10.639992 9.579250 7.350430 6.542693 7.238895 31 C 14.318547 13.166619 10.971396 10.203304 10.923809 32 H 1.077322 3.125889 4.441246 5.198615 4.726308 33 H 3.142817 1.075938 2.840954 3.309654 3.996197 34 H 4.279782 3.494311 3.789946 2.785493 2.174643 35 H 5.598492 6.359698 6.128078 5.423280 3.867576 36 H 5.842714 5.198047 2.903717 2.186809 2.666704 37 H 9.627917 7.917664 6.518770 5.651655 6.784790 38 H 11.427799 9.849443 8.135422 7.308916 8.355267 39 H 13.574414 12.117382 10.210267 9.408062 10.343770 40 H 12.357504 11.482218 9.145365 8.408181 8.940348 41 H 9.924573 9.028193 6.722535 5.936458 6.508301 42 H 3.739509 3.331404 1.083243 2.176089 2.844086 43 H 4.120081 2.786616 1.087957 2.150419 3.469242 16 17 18 19 20 16 C 0.000000 17 C 1.382820 0.000000 18 C 2.428373 1.391926 0.000000 19 C 2.811398 2.398448 1.384471 0.000000 20 C 2.389205 2.707605 2.355096 1.365825 0.000000 21 C 3.549892 4.677334 4.974054 4.271341 2.990088 22 C 4.495205 5.665464 6.082372 5.488103 4.281663 23 C 6.430776 7.628520 8.223128 7.787101 6.640852 24 C 6.545156 7.634189 7.998437 7.392473 6.289621 25 C 7.850120 8.851853 9.098111 8.429048 7.404727 26 C 8.962817 10.002798 10.343288 9.743867 8.709006 27 C 10.187328 11.165376 11.416244 10.771218 9.793497 28 C 10.427549 11.304021 11.385564 10.645317 9.751345 29 C 9.494888 10.305595 10.272455 9.460758 8.611132 30 C 8.171963 9.038584 9.072195 8.280368 7.361951 31 C 11.786425 12.615685 12.636862 11.875803 11.034789 32 H 4.726355 4.844880 5.038649 5.007453 4.812293 33 H 4.036635 5.143384 6.065461 6.028857 5.070394 34 H 1.079262 2.126774 3.392328 3.889166 3.387854 35 H 3.385464 2.127496 1.086034 2.172319 3.361083 36 H 3.948642 4.855736 4.843408 3.901301 2.687262 37 H 7.286914 8.492190 9.165107 8.798987 7.666359 38 H 8.999698 10.108333 10.585953 10.076416 8.997350 39 H 11.063005 12.066048 12.377401 11.775018 10.785089 40 H 9.913148 10.626043 10.453948 9.576953 8.820539 41 H 7.511937 8.308646 8.228849 7.363622 6.486726 42 H 4.060615 5.004603 5.089117 4.185786 2.943400 43 H 4.395884 5.619509 6.097534 5.469461 4.169080 21 22 23 24 25 21 C 0.000000 22 C 1.376924 0.000000 23 C 3.776120 2.414339 0.000000 24 C 3.515968 2.218328 1.403320 0.000000 25 C 4.792853 3.598286 2.551224 1.467581 0.000000 26 C 6.004579 4.716307 3.012179 2.499851 1.397117 27 C 7.200803 5.971395 4.393557 3.765383 2.413298 28 C 7.394811 6.315460 5.203901 4.250666 2.783306 29 C 6.455925 5.537827 4.960026 3.745602 2.413850 30 C 5.093011 4.157427 3.788498 2.470775 1.398087 31 C 8.773407 7.728008 6.606551 5.678668 4.211331 32 H 6.502310 7.732461 9.809868 9.939387 11.272606 33 H 4.632929 5.290510 6.669191 7.266056 8.714959 34 H 3.879244 4.600913 6.241577 6.585081 7.952823 35 H 6.010892 7.080610 9.172296 8.916918 9.958141 36 H 1.080698 2.083262 4.442207 3.854672 4.912543 37 H 4.819467 3.473720 1.077454 2.231980 2.933311 38 H 6.183374 4.826937 2.704261 2.736146 2.159436 39 H 8.131741 6.856055 5.044630 4.638505 3.393256 40 H 6.937397 6.179119 5.902369 4.610806 3.394510 41 H 4.466396 3.771348 4.061142 2.659524 2.142544 42 H 2.684338 3.865373 6.051394 5.869181 7.064266 43 H 2.812725 3.525890 5.231970 5.431907 6.753433 26 27 28 29 30 26 C 0.000000 27 C 1.382349 0.000000 28 C 2.403219 1.397352 0.000000 29 C 2.786062 2.424170 1.398206 0.000000 30 C 2.413079 2.784951 2.402419 1.381223 0.000000 31 C 3.707872 2.444874 1.428026 2.446469 3.707646 32 H 12.423883 13.663409 13.857581 12.841344 11.519011 33 H 9.576094 10.926704 11.473455 10.772959 9.402157 34 H 8.950301 10.229365 10.609317 9.789983 8.447966 35 H 11.200058 12.229150 12.146789 11.016679 9.869174 36 H 6.234279 7.304777 7.293876 6.206925 4.910099 37 H 2.874433 4.204541 5.249626 5.290984 4.305352 38 H 1.080153 2.124155 3.375626 3.866123 3.399045 39 H 2.140990 1.079811 2.151352 3.401748 3.864745 40 H 3.866032 3.401520 2.151860 1.079991 2.141021 41 H 3.387568 3.864543 3.385335 2.139547 1.079667 42 H 8.257582 9.407739 9.523163 8.514222 7.229215 43 H 7.749314 9.003614 9.371876 8.573183 7.248156 31 32 33 34 35 31 C 0.000000 32 H 15.211469 0.000000 33 H 12.893058 4.154541 0.000000 34 H 11.994592 5.006609 3.572050 0.000000 35 H 13.356105 5.624029 7.021095 4.248750 0.000000 36 H 8.610221 6.653298 5.401651 4.512600 5.829219 37 H 6.579667 10.666206 7.291851 6.989295 10.099351 38 H 4.567017 12.442274 9.311419 8.858561 11.469991 39 H 2.665404 14.556958 11.648782 11.036965 13.191754 40 H 2.667048 13.166491 11.393571 10.307854 11.141121 41 H 4.583018 10.755928 8.961521 7.901678 9.011829 42 H 10.846342 4.579097 3.826660 4.525353 6.122614 43 H 10.747937 5.144740 2.779191 4.438322 7.173149 36 37 38 39 40 36 H 0.000000 37 H 5.516782 0.000000 38 H 6.584671 2.202222 0.000000 39 H 8.301495 4.644877 2.446304 0.000000 40 H 6.531732 6.312534 4.946060 4.292162 0.000000 41 H 4.105115 4.787475 4.288534 4.944350 2.472293 42 H 2.670970 7.020347 8.421407 10.333926 8.857807 43 H 3.371520 6.051422 7.695260 9.816953 9.110574 41 42 43 41 H 0.000000 42 H 6.499519 0.000000 43 H 6.743590 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): 0.3356935 0.0584203 0.0556178 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0762954355 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0411027400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.001550 -0.000744 0.000315 Rot= 1.000000 0.000011 -0.000003 -0.000057 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3190 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3190 991. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603727 A.U. after 8 cycles NFock= 8 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 0.000015530 -0.000021698 -0.000001189 2 9 0.000004419 0.000011101 0.000011198 3 9 0.000016287 0.000009691 0.000010232 4 8 -0.000011142 -0.000011347 0.000000170 5 1 0.000004229 0.000000712 0.000001792 6 7 -0.000022324 -0.000008777 0.000013126 7 7 -0.000016068 0.000006853 0.000001503 8 7 -0.000020327 0.000004060 0.000000034 9 7 0.000000860 -0.000014824 -0.000013988 10 7 -0.000003241 -0.000000950 0.000005936 11 6 0.000023439 -0.000003778 0.000012688 12 6 0.000016044 -0.000006805 -0.000029131 13 6 -0.000002650 -0.000011685 -0.000004305 14 6 0.000051978 0.000018944 -0.000024081 15 6 -0.000012237 -0.000008644 0.000009599 16 6 -0.000006497 0.000008086 0.000000635 17 6 -0.000008535 -0.000022026 -0.000012900 18 6 0.000006445 0.000022518 0.000007009 19 6 0.000009639 -0.000008049 0.000006630 20 6 -0.000028817 0.000004382 -0.000025001 21 6 -0.000021482 0.000000444 0.000021677 22 6 -0.000019323 0.000036424 0.000009721 23 6 -0.000011416 0.000014315 0.000006122 24 6 0.000009558 -0.000010234 -0.000007058 25 6 0.000002473 -0.000008232 0.000004399 26 6 -0.000001180 0.000000440 -0.000003233 27 6 0.000001970 -0.000006474 0.000000676 28 6 -0.000005975 0.000004984 0.000011509 29 6 0.000002897 0.000000019 -0.000005647 30 6 0.000004706 0.000005601 0.000006836 31 6 0.000017610 -0.000002522 -0.000010236 32 1 -0.000003540 0.000000676 0.000002401 33 1 -0.000004313 0.000001759 -0.000002612 34 1 0.000003758 0.000003582 0.000001963 35 1 0.000000195 -0.000001794 0.000002982 36 1 0.000004173 -0.000004495 -0.000005365 37 1 0.000001344 -0.000000227 -0.000002451 38 1 -0.000001984 0.000001371 0.000001377 39 1 0.000001499 0.000000449 -0.000001326 40 1 0.000003649 -0.000001745 0.000001225 41 1 0.000002534 -0.000002054 0.000000459 42 1 -0.000002377 -0.000002584 -0.000002435 43 1 -0.000001809 0.000002534 -0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051978 RMS 0.000011565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022197 RMS 0.000005706 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.90D-08 DEPred=-5.78D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.60D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00147 0.00494 0.00654 0.01123 0.01247 Eigenvalues --- 0.01254 0.01526 0.01627 0.01726 0.01838 Eigenvalues --- 0.01849 0.01898 0.02065 0.02116 0.02119 Eigenvalues --- 0.02126 0.02138 0.02182 0.02192 0.02196 Eigenvalues --- 0.02224 0.02225 0.02246 0.02255 0.02258 Eigenvalues --- 0.02269 0.02278 0.02362 0.02403 0.02443 Eigenvalues --- 0.02498 0.02547 0.02573 0.03896 0.04387 Eigenvalues --- 0.05437 0.05552 0.05998 0.06506 0.07750 Eigenvalues --- 0.08260 0.08420 0.09213 0.12037 0.12746 Eigenvalues --- 0.15834 0.15915 0.15954 0.16000 0.16002 Eigenvalues --- 0.16005 0.16014 0.16029 0.16079 0.16161 Eigenvalues --- 0.16222 0.18047 0.19608 0.22026 0.22148 Eigenvalues --- 0.22995 0.23218 0.23412 0.23607 0.23779 Eigenvalues --- 0.23825 0.24099 0.24878 0.24968 0.25038 Eigenvalues --- 0.25144 0.25422 0.25715 0.25868 0.27178 Eigenvalues --- 0.27983 0.28992 0.32080 0.33619 0.34786 Eigenvalues --- 0.34890 0.35225 0.35479 0.35726 0.35809 Eigenvalues --- 0.35877 0.35930 0.35947 0.36049 0.36136 Eigenvalues --- 0.36315 0.36416 0.36711 0.37606 0.39919 Eigenvalues --- 0.41086 0.41443 0.42213 0.42779 0.42958 Eigenvalues --- 0.43621 0.45179 0.45639 0.46158 0.46472 Eigenvalues --- 0.47081 0.47240 0.47372 0.47867 0.49232 Eigenvalues --- 0.49830 0.50776 0.52312 0.52487 0.53991 Eigenvalues --- 0.54254 0.54776 0.55373 0.57078 0.58158 Eigenvalues --- 0.60652 0.67850 1.28998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.62622402D-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: 1.30681 0.06680 -0.44432 0.07071 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061123 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33857 0.00002 -0.00003 0.00006 0.00004 3.33861 R2 3.17006 0.00000 0.00004 0.00001 0.00005 3.17011 R3 2.54894 -0.00001 0.00002 -0.00003 -0.00001 2.54893 R4 2.60189 0.00002 -0.00003 0.00003 0.00001 2.60190 R5 1.82363 -0.00001 0.00002 -0.00001 0.00001 1.82364 R6 2.66054 0.00001 -0.00007 0.00004 -0.00004 2.66050 R7 2.56484 0.00000 -0.00001 0.00001 -0.00000 2.56483 R8 2.49023 -0.00002 -0.00000 -0.00003 -0.00003 2.49019 R9 2.55378 -0.00001 0.00001 -0.00001 -0.00000 2.55378 R10 2.48890 -0.00000 0.00000 -0.00001 -0.00000 2.48890 R11 2.53983 0.00001 0.00001 0.00002 0.00003 2.53986 R12 2.71937 -0.00001 -0.00001 -0.00002 -0.00003 2.71934 R13 2.53296 -0.00002 0.00002 -0.00003 -0.00002 2.53294 R14 2.51937 -0.00000 -0.00000 -0.00001 -0.00001 2.51936 R15 2.19012 0.00001 -0.00000 0.00000 -0.00000 2.19012 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92201 -0.00002 0.00008 -0.00008 -0.00001 2.92201 R19 2.04703 -0.00000 -0.00000 0.00000 -0.00000 2.04703 R20 2.05594 -0.00000 0.00001 -0.00001 -0.00000 2.05594 R21 2.93991 0.00000 0.00006 -0.00001 0.00005 2.93996 R22 2.78199 0.00002 -0.00002 0.00004 0.00002 2.78201 R23 2.63452 -0.00001 -0.00000 0.00000 0.00000 2.63452 R24 2.62776 0.00001 -0.00003 0.00001 -0.00003 2.62773 R25 2.61315 -0.00000 -0.00000 -0.00000 -0.00000 2.61315 R26 2.03951 -0.00000 -0.00000 -0.00001 -0.00001 2.03950 R27 2.63036 0.00001 -0.00001 0.00002 0.00001 2.63037 R28 2.61627 -0.00001 -0.00001 -0.00001 -0.00002 2.61625 R29 2.05231 -0.00000 -0.00000 -0.00001 -0.00001 2.05230 R30 2.58104 -0.00002 0.00002 -0.00003 -0.00000 2.58103 R31 2.60201 -0.00000 0.00001 -0.00001 0.00000 2.60201 R32 2.04222 -0.00000 -0.00000 -0.00000 -0.00001 2.04221 R33 2.65189 -0.00001 0.00001 -0.00002 -0.00002 2.65187 R34 2.03609 -0.00000 -0.00000 -0.00000 -0.00001 2.03609 R35 2.77333 0.00000 0.00002 0.00000 0.00002 2.77334 R36 2.64017 -0.00000 0.00001 -0.00001 -0.00000 2.64017 R37 2.64200 0.00000 0.00001 0.00000 0.00001 2.64201 R38 2.61226 0.00000 -0.00001 0.00000 -0.00001 2.61225 R39 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R40 2.64061 0.00000 0.00000 0.00001 0.00001 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 0.00000 2.04055 R42 2.64223 0.00000 -0.00001 0.00000 -0.00000 2.64223 R43 2.69858 -0.00001 0.00000 -0.00001 -0.00001 2.69857 R44 2.61013 -0.00000 -0.00000 -0.00000 -0.00001 2.61012 R45 2.04089 -0.00000 0.00000 -0.00000 0.00000 2.04089 R46 2.04028 -0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55287 -0.00001 0.00001 -0.00003 -0.00001 1.55286 A2 1.90678 0.00000 0.00000 0.00001 0.00001 1.90679 A3 1.78885 -0.00000 0.00001 -0.00001 -0.00000 1.78885 A4 1.78507 -0.00001 0.00001 -0.00003 -0.00002 1.78505 A5 1.91585 0.00000 -0.00001 0.00002 0.00001 1.91586 A6 2.10708 -0.00001 0.00001 -0.00004 -0.00003 2.10704 A7 2.25346 0.00001 -0.00002 0.00005 0.00003 2.25348 A8 1.95722 0.00000 0.00000 -0.00000 0.00000 1.95722 A9 2.01038 0.00001 -0.00001 0.00003 0.00002 2.01040 A10 2.15087 -0.00000 0.00001 -0.00000 0.00001 2.15087 A11 2.12191 -0.00001 -0.00000 -0.00003 -0.00003 2.12188 A12 1.92450 0.00000 -0.00000 -0.00000 -0.00000 1.92449 A13 2.21960 -0.00000 -0.00001 0.00000 -0.00001 2.21959 A14 2.13909 -0.00000 0.00001 0.00000 0.00001 2.13910 A15 1.93022 -0.00001 0.00002 -0.00002 -0.00000 1.93022 A16 1.87875 0.00000 0.00002 -0.00002 -0.00000 1.87874 A17 1.91740 0.00000 0.00000 0.00003 0.00003 1.91743 A18 1.92790 0.00000 -0.00004 -0.00001 -0.00005 1.92785 A19 1.88809 0.00000 -0.00003 0.00002 -0.00001 1.88808 A20 1.92176 -0.00000 0.00003 0.00000 0.00003 1.92179 A21 1.83146 -0.00001 -0.00000 0.00001 0.00000 1.83146 A22 1.95226 0.00001 -0.00005 0.00005 0.00001 1.95226 A23 1.95688 -0.00001 0.00009 -0.00005 0.00004 1.95692 A24 1.91900 0.00000 -0.00007 0.00004 -0.00003 1.91897 A25 1.94932 0.00002 -0.00011 0.00013 0.00002 1.94934 A26 1.85666 -0.00001 0.00013 -0.00017 -0.00004 1.85662 A27 2.09244 0.00000 -0.00009 0.00007 -0.00002 2.09242 A28 2.12494 0.00000 0.00003 -0.00006 -0.00003 2.12491 A29 2.06266 -0.00000 0.00006 -0.00001 0.00004 2.06270 A30 2.06550 0.00000 -0.00003 0.00000 -0.00003 2.06548 A31 2.13952 -0.00001 -0.00001 -0.00001 -0.00001 2.13951 A32 2.07659 0.00000 0.00004 -0.00000 0.00004 2.07663 A33 2.06182 0.00000 -0.00000 0.00002 0.00002 2.06184 A34 2.08886 0.00000 -0.00003 -0.00000 -0.00003 2.08883 A35 2.13157 -0.00000 0.00003 -0.00001 0.00001 2.13158 A36 2.08580 0.00000 -0.00003 0.00001 -0.00002 2.08579 A37 2.05572 -0.00000 0.00005 -0.00003 0.00002 2.05574 A38 2.14079 0.00000 -0.00002 0.00002 -0.00000 2.14079 A39 2.05612 -0.00000 0.00004 -0.00001 0.00003 2.05615 A40 2.03515 -0.00000 0.00005 -0.00005 0.00001 2.03516 A41 2.08678 -0.00000 -0.00000 0.00002 0.00002 2.08680 A42 2.16032 0.00001 -0.00005 0.00002 -0.00003 2.16029 A43 2.22631 -0.00000 -0.00001 -0.00001 -0.00002 2.22628 A44 2.04288 -0.00001 0.00001 -0.00003 -0.00002 2.04286 A45 2.01396 0.00001 -0.00001 0.00005 0.00004 2.01401 A46 1.96821 -0.00000 -0.00000 0.00000 0.00000 1.96822 A47 2.19337 -0.00001 0.00001 -0.00004 -0.00003 2.19334 A48 2.12028 0.00001 -0.00001 0.00003 0.00003 2.12030 A49 1.95296 0.00000 -0.00002 0.00001 -0.00001 1.95295 A50 2.10048 -0.00000 -0.00002 -0.00001 -0.00002 2.10046 A51 2.22973 0.00000 0.00004 -0.00000 0.00004 2.22976 A52 1.99349 0.00000 0.00001 0.00001 0.00002 1.99351 A53 2.10112 -0.00000 -0.00002 -0.00001 -0.00003 2.10110 A54 2.18852 0.00000 0.00001 -0.00000 0.00000 2.18853 A55 2.12083 0.00001 0.00002 0.00002 0.00003 2.12086 A56 2.07884 -0.00000 -0.00000 -0.00001 -0.00001 2.07883 A57 2.08351 -0.00000 -0.00001 -0.00000 -0.00002 2.08350 A58 2.10335 0.00000 0.00001 0.00000 0.00001 2.10336 A59 2.10799 0.00000 0.00000 0.00000 0.00001 2.10800 A60 2.07183 -0.00000 -0.00001 -0.00000 -0.00002 2.07181 A61 2.08853 0.00000 0.00000 0.00001 0.00001 2.08854 A62 2.09993 -0.00000 0.00000 -0.00000 0.00000 2.09993 A63 2.09472 -0.00000 -0.00000 -0.00001 -0.00001 2.09471 A64 2.09891 -0.00000 -0.00001 -0.00001 -0.00002 2.09889 A65 2.09153 -0.00000 0.00001 -0.00000 0.00000 2.09154 A66 2.09275 0.00000 -0.00000 0.00001 0.00001 2.09276 A67 2.08772 0.00000 0.00001 0.00000 0.00001 2.08773 A68 2.09405 -0.00000 -0.00001 -0.00000 -0.00001 2.09404 A69 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10434 0.00000 0.00000 0.00001 0.00001 2.10435 A71 2.07943 -0.00000 -0.00000 -0.00001 -0.00002 2.07941 A72 2.09941 0.00000 0.00000 0.00001 0.00001 2.09942 A73 3.14195 -0.00000 0.00001 -0.00003 -0.00003 3.14192 A74 3.14142 -0.00001 0.00014 -0.00024 -0.00010 3.14132 D1 -0.00589 0.00001 -0.00002 0.00016 0.00014 -0.00575 D2 3.08084 0.00000 -0.00002 0.00004 0.00002 3.08086 D3 0.00207 -0.00001 0.00004 -0.00017 -0.00012 0.00195 D4 3.13689 -0.00000 0.00010 -0.00003 0.00008 3.13697 D5 -2.84875 0.00000 -0.00063 -0.00001 -0.00064 -2.84939 D6 -0.76876 0.00000 -0.00073 0.00007 -0.00067 -0.76943 D7 1.31529 -0.00001 -0.00054 -0.00015 -0.00069 1.31460 D8 0.00336 -0.00001 -0.00000 -0.00014 -0.00014 0.00322 D9 3.13678 0.00000 0.00000 -0.00000 -0.00000 3.13678 D10 -0.01148 0.00001 -0.00003 0.00013 0.00010 -0.01138 D11 3.13329 0.00000 0.00002 0.00003 0.00005 3.13333 D12 -0.01280 -0.00000 -0.00005 0.00000 -0.00005 -0.01285 D13 -3.04027 -0.00001 0.00012 -0.00021 -0.00009 -3.04036 D14 0.00583 0.00001 0.00003 0.00009 0.00012 0.00595 D15 -3.12773 -0.00000 0.00003 -0.00005 -0.00002 -3.12775 D16 0.01608 -0.00000 0.00005 -0.00009 -0.00004 0.01604 D17 -3.12851 0.00000 0.00001 0.00001 0.00002 -3.12850 D18 3.03118 0.00000 -0.00014 0.00013 -0.00000 3.03118 D19 -0.11342 0.00000 -0.00018 0.00023 0.00005 -0.11336 D20 1.75891 0.00000 -0.00005 0.00011 0.00006 1.75897 D21 -0.34867 0.00000 -0.00002 0.00015 0.00012 -0.34855 D22 -2.44130 0.00000 -0.00007 0.00014 0.00007 -2.44123 D23 -1.24413 -0.00000 0.00015 -0.00014 0.00001 -1.24412 D24 2.93148 0.00000 0.00018 -0.00010 0.00008 2.93155 D25 0.83885 -0.00000 0.00013 -0.00011 0.00002 0.83887 D26 0.00820 -0.00000 -0.00000 -0.00012 -0.00012 0.00808 D27 -3.08113 0.00000 -0.00000 0.00000 0.00000 -3.08113 D28 -0.00670 -0.00000 0.00004 -0.00001 0.00002 -0.00667 D29 -3.13873 0.00000 -0.00001 0.00004 0.00002 -3.13871 D30 1.21147 0.00000 0.00005 0.00002 0.00007 1.21154 D31 -0.89069 -0.00000 0.00014 -0.00007 0.00007 -0.89062 D32 -2.94762 0.00000 0.00009 0.00004 0.00013 -2.94749 D33 -2.99365 0.00000 0.00006 -0.00002 0.00004 -2.99362 D34 1.18737 -0.00000 0.00015 -0.00011 0.00004 1.18741 D35 -0.86956 0.00000 0.00010 -0.00000 0.00010 -0.86946 D36 -0.88912 0.00000 0.00005 -0.00001 0.00004 -0.88908 D37 -2.99128 -0.00000 0.00014 -0.00010 0.00004 -2.99124 D38 1.23498 0.00000 0.00009 0.00001 0.00010 1.23508 D39 -0.06918 -0.00000 -0.00003 0.00014 0.00011 -0.06908 D40 -3.12398 0.00000 0.00000 0.00023 0.00023 -3.12375 D41 1.95834 -0.00000 -0.00011 0.00020 0.00010 1.95843 D42 -1.09646 -0.00000 -0.00007 0.00029 0.00022 -1.09624 D43 -2.21134 0.00001 -0.00020 0.00028 0.00008 -2.21126 D44 1.01705 0.00001 -0.00016 0.00037 0.00020 1.01725 D45 0.10515 0.00000 0.00029 -0.00011 0.00018 0.10532 D46 -3.02676 0.00000 0.00022 0.00000 0.00022 -3.02654 D47 -1.94483 0.00000 0.00031 -0.00018 0.00013 -1.94470 D48 1.20645 0.00000 0.00024 -0.00007 0.00018 1.20663 D49 2.24439 -0.00000 0.00038 -0.00019 0.00018 2.24458 D50 -0.88751 -0.00000 0.00030 -0.00008 0.00023 -0.88728 D51 -3.08648 0.00000 0.00010 0.00006 0.00016 -3.08631 D52 -0.00564 0.00000 0.00011 -0.00003 0.00008 -0.00557 D53 -0.02861 0.00000 0.00007 -0.00003 0.00004 -0.02857 D54 3.05222 -0.00000 0.00007 -0.00012 -0.00005 3.05218 D55 0.04029 0.00000 -0.00023 0.00003 -0.00020 0.04008 D56 3.13502 -0.00000 -0.00021 -0.00008 -0.00029 3.13473 D57 -3.01594 0.00000 -0.00019 0.00011 -0.00008 -3.01602 D58 0.07880 -0.00000 -0.00017 0.00001 -0.00017 0.07863 D59 3.13604 0.00000 0.00005 0.00000 0.00005 3.13609 D60 -0.05223 0.00000 0.00008 0.00001 0.00009 -0.05214 D61 0.05297 0.00000 0.00004 0.00009 0.00013 0.05310 D62 -3.13530 0.00000 0.00007 0.00010 0.00017 -3.13513 D63 -3.10145 -0.00000 -0.00011 0.00005 -0.00006 -3.10151 D64 0.08385 -0.00000 -0.00014 0.00004 -0.00011 0.08375 D65 0.08752 0.00000 -0.00014 0.00004 -0.00010 0.08742 D66 -3.01036 0.00000 -0.00018 0.00003 -0.00015 -3.01051 D67 -0.03836 -0.00000 0.00005 -0.00006 -0.00002 -0.03838 D68 3.05729 -0.00000 0.00009 -0.00005 0.00003 3.05733 D69 3.04900 -0.00000 0.00013 -0.00007 0.00006 3.04906 D70 -0.04442 0.00000 0.00011 0.00004 0.00015 -0.04427 D71 0.08539 0.00001 -0.00000 0.00026 0.00026 0.08565 D72 -3.11553 0.00000 -0.00001 0.00013 0.00012 -3.11540 D73 -3.06576 0.00001 0.00007 0.00015 0.00022 -3.06554 D74 0.01651 0.00000 0.00006 0.00002 0.00008 0.01659 D75 0.00213 0.00001 -0.00005 0.00014 0.00009 0.00222 D76 3.13361 0.00000 -0.00000 0.00009 0.00009 3.13370 D77 -3.13207 -0.00000 -0.00012 -0.00001 -0.00013 -3.13220 D78 -0.00059 -0.00000 -0.00007 -0.00006 -0.00013 -0.00072 D79 -3.08075 -0.00001 -0.00099 -0.00018 -0.00118 -3.08193 D80 0.06167 -0.00001 -0.00097 -0.00017 -0.00114 0.06053 D81 0.07153 -0.00001 -0.00105 -0.00013 -0.00118 0.07036 D82 -3.06924 -0.00000 -0.00102 -0.00012 -0.00114 -3.07038 D83 -3.13852 0.00000 0.00000 0.00001 0.00001 -3.13851 D84 0.00818 -0.00000 -0.00007 -0.00000 -0.00007 0.00811 D85 0.00224 -0.00000 -0.00003 -0.00000 -0.00003 0.00222 D86 -3.13424 -0.00000 -0.00010 -0.00001 -0.00011 -3.13435 D87 3.13870 -0.00000 -0.00000 -0.00001 -0.00001 3.13869 D88 -0.00142 -0.00000 -0.00001 -0.00001 -0.00002 -0.00145 D89 -0.00208 0.00000 0.00002 0.00000 0.00003 -0.00206 D90 3.14098 0.00000 0.00001 -0.00000 0.00001 3.14099 D91 -0.00072 -0.00000 0.00001 -0.00000 0.00001 -0.00071 D92 -3.14085 -0.00000 -0.00001 -0.00000 -0.00002 -3.14086 D93 3.13587 0.00000 0.00009 0.00001 0.00009 3.13596 D94 -0.00426 0.00000 0.00006 0.00001 0.00006 -0.00419 D95 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00098 D96 3.14098 0.00000 -0.00001 0.00001 -0.00000 3.14098 D97 3.13915 0.00000 0.00003 0.00001 0.00003 3.13918 D98 -0.00207 0.00000 0.00001 0.00001 0.00002 -0.00205 D99 0.00114 -0.00000 -0.00000 -0.00001 -0.00001 0.00113 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 -3.14083 -0.00000 0.00001 -0.00001 0.00000 -3.14083 D102 -0.00003 -0.00000 0.00002 -0.00000 0.00001 -0.00001 D103 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00040 D104 3.14051 0.00000 0.00000 0.00000 0.00001 3.14052 D105 -3.14039 -0.00000 -0.00002 -0.00001 -0.00002 -3.14041 D106 -0.00028 -0.00000 -0.00000 -0.00000 -0.00001 -0.00029 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003555 0.000006 NO RMS Displacement 0.000611 0.000004 NO Predicted change in Energy=-3.148948D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230547 5.343799 7.761673 2 9 0 -0.191911 7.366435 1.408959 3 9 0 2.991454 10.101074 4.850055 4 8 0 2.753025 5.899359 5.089284 5 1 0 1.809713 5.708839 5.017534 6 7 0 4.877530 6.223119 1.534591 7 7 0 4.822656 8.231130 2.565718 8 7 0 4.703018 7.229509 3.465012 9 7 0 1.899769 7.716776 8.766920 10 7 0 -0.128568 9.169330 15.927241 11 6 0 4.928302 7.575263 1.428464 12 6 0 4.726075 6.044445 2.831359 13 6 0 4.436335 7.513211 4.850348 14 6 0 2.940248 7.292244 5.172550 15 6 0 2.057389 8.057730 4.145425 16 6 0 1.277250 7.347248 3.234274 17 6 0 0.556363 8.058335 2.292539 18 6 0 0.540169 9.449969 2.268698 19 6 0 1.345853 10.156395 3.145378 20 6 0 2.096199 9.443454 4.036540 21 6 0 2.585732 7.820929 6.499999 22 6 0 2.229402 7.104889 7.620820 23 6 0 1.792932 5.502607 9.373332 24 6 0 1.659218 6.848026 9.749163 25 6 0 1.278574 7.323829 11.084282 26 6 0 1.089749 6.438743 12.148661 27 6 0 0.727717 6.909292 13.397016 28 6 0 0.550495 8.281255 13.594287 29 6 0 0.739043 9.175360 12.535984 30 6 0 1.100546 8.694814 11.292540 31 6 0 0.175788 8.771292 14.882193 32 1 0 5.053308 8.089618 0.490151 33 1 0 4.633304 5.107474 3.352049 34 1 0 1.258578 6.268636 3.201993 35 1 0 -0.144835 9.936579 1.580627 36 1 0 2.594375 8.894954 6.619549 37 1 0 1.643021 4.628632 9.985373 38 1 0 1.227734 5.375835 12.014825 39 1 0 0.583266 6.222440 14.217601 40 1 0 0.601186 10.234865 12.693556 41 1 0 1.247997 9.375444 10.467507 42 1 0 4.714982 8.543764 5.034000 43 1 0 5.021475 6.849062 5.482936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093401 0.000000 3 F 5.629224 5.427081 0.000000 4 O 2.779081 4.936573 4.215269 0.000000 5 H 2.800116 4.447015 4.551515 0.965030 0.000000 6 N 6.823216 5.198287 5.439497 4.153816 4.669784 7 N 6.484879 5.218397 3.473930 4.011099 4.631542 8 N 5.303801 5.310973 3.618519 2.865316 3.618560 9 N 2.598260 7.657510 4.713649 4.189995 4.254153 10 N 9.320763 14.629934 11.545853 11.681507 11.608343 11 C 7.236494 5.124506 4.673157 4.576253 5.107892 12 C 5.570149 5.287482 4.851833 3.002033 3.660213 13 C 4.248253 5.769347 2.963902 2.344172 3.191058 14 C 3.317178 4.896993 2.827747 1.407876 1.951745 15 C 4.524672 3.609084 2.354620 2.456288 2.517778 16 C 5.041817 2.343198 3.623921 2.777653 2.479499 17 C 6.331115 1.348834 4.079624 4.160322 3.810067 18 C 7.063341 2.369854 3.618859 5.045718 4.812889 19 C 6.727105 3.628187 2.370018 4.886846 4.847771 20 C 5.540924 4.056308 1.376864 3.755037 3.871921 21 C 2.802525 5.817263 2.843587 2.389672 2.694592 22 C 1.766714 6.672210 4.151505 2.852395 2.983654 23 C 1.677550 8.416929 6.560670 4.408203 4.360709 24 C 2.557192 8.558880 6.029795 4.879637 4.869158 25 C 3.983278 9.786523 7.036521 6.335860 6.300455 26 C 4.663260 10.855620 8.384439 7.272705 7.204449 27 C 6.038738 12.031966 9.400134 8.610473 8.533904 28 C 6.743190 12.242152 9.259137 9.102727 9.042325 29 C 6.300754 11.311480 8.062494 8.381029 8.348065 30 C 4.997322 10.055854 6.859935 7.001831 6.985317 31 C 8.165265 13.551268 10.504289 10.525741 10.457524 32 H 8.269373 5.373967 5.225510 5.589326 6.056914 33 H 5.027313 5.671085 5.465871 2.679649 3.332890 34 H 4.752970 2.554223 4.517361 2.435488 1.978209 35 H 8.058623 2.576301 4.533489 6.083372 5.788469 36 H 3.748002 6.103279 2.177959 3.367562 3.651503 37 H 2.408629 9.187896 7.624788 5.178662 5.086655 38 H 4.369893 10.884038 8.761993 7.110816 7.029343 39 H 6.720458 12.882971 10.420849 9.388205 9.295654 40 H 7.134480 11.670433 8.200718 9.013987 8.992594 41 H 4.953898 9.389715 5.926377 6.578264 6.592550 42 H 4.883891 6.213262 2.330151 3.293207 4.059268 43 H 3.904834 6.636592 3.885500 2.490535 3.439785 6 7 8 9 10 6 N 0.000000 7 N 2.257950 0.000000 8 N 2.183988 1.351402 0.000000 9 N 7.962705 6.874790 6.017131 0.000000 10 N 15.520617 14.280236 13.506083 7.582497 0.000000 11 C 1.357252 1.317068 2.077939 7.940087 15.437860 12 C 1.317752 2.204877 1.344033 6.783479 14.312044 13 C 3.585141 2.425735 1.439014 4.670668 12.094570 14 C 4.258032 3.349707 2.454991 3.765943 11.340391 15 C 4.258574 3.189395 2.854517 4.636735 12.034337 16 C 4.136981 3.714582 3.435549 5.579808 12.899911 17 C 4.755521 4.278520 4.388210 6.621103 13.697026 18 C 5.455655 4.462453 4.867333 6.861441 13.677784 19 C 5.526123 4.016318 4.465354 6.153073 12.904427 20 C 4.936204 3.326652 3.467521 5.039494 12.100145 21 C 5.697422 4.544300 3.747509 2.370723 9.902449 22 C 6.695692 5.792016 4.837877 1.340376 8.877982 23 C 8.454570 7.935217 6.808747 2.298194 7.751822 24 C 8.844616 7.970082 6.992911 1.333189 6.837637 25 C 10.264534 9.270903 8.353980 2.431143 5.370305 26 C 11.271747 10.439351 9.438580 3.704818 4.818512 27 C 12.586060 11.654733 10.702815 4.843916 3.499005 28 C 12.976727 11.827223 10.997810 5.044071 2.586982 29 C 12.119136 10.815437 10.088705 4.204830 3.500486 30 C 10.751393 9.498764 8.740429 2.823839 4.818334 31 C 14.379084 13.175004 12.378406 6.440549 1.158962 32 H 2.146059 2.093132 3.116454 8.865028 16.319355 33 H 2.146501 3.226670 2.126183 6.603144 14.046692 34 H 3.984861 4.118116 3.585613 5.785901 13.125172 35 H 6.246283 5.343681 5.863516 7.794276 14.367125 36 H 6.181287 4.673270 4.143813 2.545935 9.701692 37 H 9.188045 8.839647 7.657888 3.329742 7.685198 38 H 11.129879 10.505322 9.413448 4.059620 5.615795 39 H 13.390275 12.560798 11.558750 5.803115 3.480480 40 H 12.605702 11.153872 10.536755 4.842061 3.482043 41 H 10.144341 8.747909 8.097971 2.463327 5.634369 42 H 4.202104 2.490332 2.046737 4.748055 11.937923 43 H 4.000245 3.234162 2.078021 4.613299 11.873924 11 12 13 14 15 11 C 0.000000 12 C 2.086244 0.000000 13 C 3.457626 2.513472 0.000000 14 C 4.248604 3.198024 1.546259 0.000000 15 C 3.982059 3.591932 2.540236 1.555762 0.000000 16 C 4.079599 3.708643 3.552331 2.554506 1.394130 17 C 4.482614 4.661821 4.679073 3.816315 2.384588 18 C 4.845227 5.425495 5.059255 4.341487 2.786106 19 C 4.737507 5.332227 4.409583 3.854203 2.431207 20 C 4.279370 4.463403 3.140757 2.575003 1.390536 21 C 5.591820 4.603899 2.498153 1.472179 2.424714 22 C 6.771307 5.504258 3.565501 2.556254 3.607752 23 C 8.789049 7.189877 5.611371 4.708047 5.824913 24 C 8.969382 7.609689 5.670382 4.773233 5.746634 25 C 10.325626 9.035089 6.990654 6.140907 7.020891 26 C 11.443287 10.009519 8.100586 7.267665 8.222484 27 C 12.701758 11.329957 9.336171 8.525479 9.416946 28 C 12.948779 11.759227 9.599276 8.809922 9.570877 29 C 11.978615 10.948918 8.689172 7.912749 8.566716 30 C 10.639789 9.579170 7.350204 6.542628 7.238969 31 C 14.318509 13.166754 10.971460 10.203284 10.923726 32 H 1.077320 3.125871 4.441195 5.198623 4.726264 33 H 3.142799 1.075937 2.840998 3.309666 3.996098 34 H 4.280134 3.494448 3.790010 2.785476 2.174631 35 H 5.597828 6.359151 6.127879 5.423297 3.867564 36 H 5.842617 5.198070 2.903808 2.186805 2.666569 37 H 9.627897 7.917681 6.518579 5.651628 6.784940 38 H 11.428155 9.849948 8.135921 7.309039 8.355139 39 H 13.574664 12.117799 10.210664 9.408124 10.343600 40 H 12.357172 11.482040 9.145035 8.408077 8.940413 41 H 9.924192 9.027920 6.722044 5.936329 6.508472 42 H 3.739438 3.331418 1.083241 2.176047 2.844046 43 H 4.120048 2.786671 1.087957 2.150408 3.469239 16 17 18 19 20 16 C 0.000000 17 C 1.382818 0.000000 18 C 2.428387 1.391933 0.000000 19 C 2.811390 2.398434 1.384461 0.000000 20 C 2.389223 2.707616 2.355108 1.365823 0.000000 21 C 3.549853 4.677329 4.974134 4.271438 2.990127 22 C 4.495233 5.665571 6.082609 5.488346 4.281787 23 C 6.430914 7.628792 8.223558 7.787492 6.641054 24 C 6.545143 7.634289 7.998733 7.392799 6.289774 25 C 7.850043 8.851883 9.098365 8.429363 7.404863 26 C 8.962524 10.002536 10.343269 9.744006 8.709061 27 C 10.187007 11.165082 11.416202 10.771344 9.793530 28 C 10.427387 11.303948 11.385736 10.645584 9.751433 29 C 9.494918 10.305789 10.272884 9.461192 8.611290 30 C 8.172074 9.038874 9.072707 8.280860 7.362155 31 C 11.786226 12.615567 12.636995 11.876043 11.034853 32 H 4.726515 4.844800 5.038076 5.006697 4.811885 33 H 4.036529 5.143111 6.065037 6.028404 5.070124 34 H 1.079256 2.126789 3.392349 3.889150 3.387852 35 H 3.385485 2.127511 1.086030 2.172306 3.361088 36 H 3.948456 4.855557 4.843316 3.901270 2.687186 37 H 7.287112 8.492548 9.165624 8.799432 7.666583 38 H 8.999277 10.107887 10.585760 10.076447 8.997376 39 H 11.062562 12.065584 12.377201 11.775044 10.785078 40 H 9.913294 10.626403 10.454542 9.577494 8.820732 41 H 7.512262 8.309225 8.229644 7.364308 6.487018 42 H 4.060624 5.004534 5.088926 4.185511 2.943195 43 H 4.395895 5.619448 6.097389 5.469262 4.168953 21 22 23 24 25 21 C 0.000000 22 C 1.376926 0.000000 23 C 3.776134 2.414355 0.000000 24 C 3.515969 2.218317 1.403311 0.000000 25 C 4.792851 3.598274 2.551228 1.467590 0.000000 26 C 6.004648 4.716344 3.012187 2.499880 1.397117 27 C 7.200843 5.971411 4.393572 3.765405 2.413301 28 C 7.394797 6.315447 5.203941 4.250693 2.783324 29 C 6.455840 5.537766 4.960057 3.745608 2.413856 30 C 5.092926 4.157367 3.788527 2.470779 1.398093 31 C 8.773380 7.727986 6.606588 5.678690 4.211344 32 H 6.502260 7.732437 9.809871 9.939351 11.272562 33 H 4.633032 5.290636 6.669310 7.266208 8.715152 34 H 3.879148 4.600854 6.241615 6.584955 7.952629 35 H 6.011006 7.080919 9.172857 8.917328 9.958515 36 H 1.080694 2.083287 4.442258 3.854726 4.912597 37 H 4.819471 3.473730 1.077451 2.231988 2.933345 38 H 6.183522 4.827032 2.704257 2.736192 2.159438 39 H 8.131815 6.856092 5.044640 4.638531 3.393258 40 H 6.937266 6.179035 5.902407 4.610809 3.394517 41 H 4.466226 3.771233 4.061163 2.659504 2.142539 42 H 2.684278 3.865244 6.051183 5.869070 7.064209 43 H 2.812789 3.525857 5.231788 5.431893 6.753501 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403222 1.397356 0.000000 29 C 2.786052 2.424163 1.398206 0.000000 30 C 2.413072 2.784943 2.402421 1.381218 0.000000 31 C 3.707870 2.444876 1.428021 2.446472 3.707646 32 H 12.424011 13.663493 13.857504 12.841098 11.518775 33 H 9.576506 10.927100 11.473695 10.773005 9.402169 34 H 8.949878 10.228917 10.609043 9.789911 8.447974 35 H 11.200108 12.229181 12.147083 11.017285 9.869864 36 H 6.234417 7.304883 7.293904 6.206858 4.910033 37 H 2.874445 4.204581 5.249717 5.291081 4.305439 38 H 1.080151 2.124137 3.375621 3.866111 3.399043 39 H 2.140986 1.079811 2.151352 3.401741 3.864738 40 H 3.866024 3.401514 2.151855 1.079993 2.141019 41 H 3.387556 3.864534 3.385338 2.139549 1.079666 42 H 8.257835 9.407965 9.523149 8.513916 7.228850 43 H 7.749756 9.004034 9.372025 8.573002 7.247894 31 32 33 34 35 31 C 0.000000 32 H 15.211369 0.000000 33 H 12.893302 4.154521 0.000000 34 H 11.994282 5.006998 3.572057 0.000000 35 H 13.356360 5.623263 7.020599 4.248788 0.000000 36 H 8.610235 6.653152 5.401741 4.512382 5.829150 37 H 6.579761 10.666195 7.291918 6.989396 10.100025 38 H 4.567003 12.442577 9.312015 8.857993 11.469822 39 H 2.665402 14.557146 11.649300 11.036385 13.191591 40 H 2.667048 13.166114 11.393501 10.307905 11.141935 41 H 4.583022 10.755527 8.961340 7.901902 9.012851 42 H 10.846334 4.579004 3.826712 4.525393 6.122380 43 H 10.748101 5.144696 2.779296 4.438354 7.172973 36 37 38 39 40 36 H 0.000000 37 H 5.516825 0.000000 38 H 6.584900 2.202147 0.000000 39 H 8.301643 4.644896 2.446283 0.000000 40 H 6.531594 6.312648 4.946050 4.292155 0.000000 41 H 4.104921 4.787560 4.288528 4.944342 2.472299 42 H 2.671006 7.020064 8.421911 10.334319 8.857309 43 H 3.371703 6.051132 7.696001 9.817572 9.110195 41 42 43 41 H 0.000000 42 H 6.498820 0.000000 43 H 6.742973 1.779746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356991 0.0584199 0.0556177 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0837007868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0485077271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.001141 -0.000570 0.000289 Rot= 1.000000 0.000009 -0.000002 -0.000040 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3015 2922. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2419 2176. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603731 A.U. after 7 cycles NFock= 7 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 -0.000002691 -0.000014130 0.000007921 2 9 0.000003602 0.000006236 0.000007560 3 9 0.000011011 0.000010961 0.000006888 4 8 -0.000015069 -0.000020057 0.000001391 5 1 0.000008395 0.000001863 -0.000003514 6 7 -0.000002321 -0.000005679 0.000001607 7 7 -0.000001695 -0.000006627 -0.000001360 8 7 -0.000015700 -0.000005867 -0.000002456 9 7 0.000000812 -0.000013485 -0.000022709 10 7 0.000000123 0.000000661 0.000007272 11 6 0.000003237 0.000007659 -0.000001174 12 6 0.000003981 0.000002544 -0.000009285 13 6 -0.000011200 -0.000011569 0.000004832 14 6 0.000042754 0.000036708 -0.000018134 15 6 -0.000003247 -0.000025001 0.000015813 16 6 -0.000003740 0.000016797 -0.000000027 17 6 -0.000008983 -0.000015526 -0.000016563 18 6 0.000009112 0.000014821 0.000009141 19 6 0.000010450 -0.000001450 0.000013536 20 6 -0.000028038 0.000010689 -0.000028692 21 6 -0.000017393 -0.000005992 0.000009580 22 6 -0.000006898 0.000030381 0.000012271 23 6 0.000005084 0.000012861 -0.000005155 24 6 -0.000003110 -0.000012113 0.000009103 25 6 0.000001784 -0.000002431 0.000003677 26 6 0.000000883 -0.000003229 -0.000008411 27 6 0.000000033 -0.000000915 0.000007365 28 6 -0.000001014 0.000000047 0.000006522 29 6 0.000002074 0.000004858 -0.000001590 30 6 0.000005817 -0.000000795 0.000002580 31 6 0.000010109 -0.000004502 -0.000009887 32 1 -0.000002706 -0.000000435 -0.000000113 33 1 -0.000005033 0.000002218 -0.000000037 34 1 0.000000831 0.000000756 0.000005917 35 1 -0.000003616 -0.000002047 0.000002827 36 1 0.000002939 -0.000002796 -0.000002463 37 1 0.000001187 -0.000001794 -0.000001871 38 1 -0.000001886 0.000001666 0.000001564 39 1 0.000001756 0.000000065 -0.000001889 40 1 0.000003941 -0.000002526 0.000000536 41 1 0.000001902 -0.000000722 0.000001244 42 1 0.000003125 -0.000005379 -0.000002370 43 1 -0.000000603 0.000003278 -0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042754 RMS 0.000010190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019289 RMS 0.000004978 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.70D-08 DEPred=-3.15D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.81D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00124 0.00473 0.00638 0.01119 0.01250 Eigenvalues --- 0.01295 0.01534 0.01612 0.01669 0.01838 Eigenvalues --- 0.01850 0.01898 0.02066 0.02078 0.02118 Eigenvalues --- 0.02124 0.02168 0.02182 0.02189 0.02223 Eigenvalues --- 0.02225 0.02227 0.02250 0.02256 0.02259 Eigenvalues --- 0.02281 0.02320 0.02359 0.02446 0.02474 Eigenvalues --- 0.02543 0.02549 0.02575 0.03852 0.05049 Eigenvalues --- 0.05459 0.05583 0.06137 0.06318 0.07640 Eigenvalues --- 0.08019 0.08348 0.09353 0.12065 0.12793 Eigenvalues --- 0.15829 0.15894 0.15967 0.16000 0.16003 Eigenvalues --- 0.16006 0.16021 0.16030 0.16082 0.16137 Eigenvalues --- 0.16231 0.17645 0.19817 0.22032 0.22109 Eigenvalues --- 0.22998 0.23138 0.23588 0.23751 0.23809 Eigenvalues --- 0.24023 0.24406 0.24812 0.24994 0.25031 Eigenvalues --- 0.25142 0.25273 0.25779 0.25878 0.26830 Eigenvalues --- 0.28095 0.28642 0.32614 0.33773 0.34871 Eigenvalues --- 0.35158 0.35198 0.35493 0.35747 0.35812 Eigenvalues --- 0.35879 0.35947 0.35996 0.36062 0.36127 Eigenvalues --- 0.36320 0.36421 0.36769 0.37365 0.40284 Eigenvalues --- 0.41041 0.41352 0.42227 0.42957 0.43234 Eigenvalues --- 0.43890 0.45232 0.45584 0.46188 0.46503 Eigenvalues --- 0.47208 0.47279 0.47447 0.48053 0.49393 Eigenvalues --- 0.50264 0.50757 0.52404 0.52486 0.54056 Eigenvalues --- 0.54348 0.54533 0.55846 0.56712 0.57633 Eigenvalues --- 0.61235 0.69379 1.29043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.73637779D-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: 1.68239 -0.44288 -0.23951 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071254 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33861 0.00001 0.00002 0.00004 0.00005 3.33866 R2 3.17011 -0.00001 0.00005 -0.00002 0.00003 3.17014 R3 2.54893 -0.00001 -0.00000 -0.00002 -0.00002 2.54891 R4 2.60190 0.00002 -0.00000 0.00003 0.00003 2.60192 R5 1.82364 -0.00001 0.00001 -0.00001 0.00000 1.82364 R6 2.66050 0.00002 -0.00005 0.00006 0.00000 2.66051 R7 2.56483 0.00000 -0.00001 0.00001 -0.00000 2.56483 R8 2.49019 -0.00000 -0.00003 0.00000 -0.00003 2.49016 R9 2.55378 -0.00000 -0.00000 -0.00000 -0.00001 2.55377 R10 2.48890 -0.00000 -0.00000 -0.00000 -0.00000 2.48890 R11 2.53986 -0.00000 0.00003 -0.00000 0.00002 2.53988 R12 2.71934 0.00000 -0.00003 0.00002 -0.00001 2.71933 R13 2.53294 -0.00002 -0.00001 -0.00002 -0.00003 2.53291 R14 2.51936 0.00001 -0.00001 0.00001 0.00000 2.51937 R15 2.19012 0.00001 -0.00000 0.00000 0.00000 2.19012 R16 2.03584 -0.00000 -0.00000 -0.00000 -0.00000 2.03583 R17 2.03323 -0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92201 -0.00002 0.00002 -0.00005 -0.00003 2.92198 R19 2.04703 -0.00000 -0.00000 -0.00000 -0.00001 2.04702 R20 2.05594 -0.00000 0.00000 -0.00001 -0.00000 2.05594 R21 2.93996 -0.00000 0.00007 -0.00003 0.00003 2.94000 R22 2.78201 0.00001 0.00001 0.00002 0.00003 2.78205 R23 2.63452 -0.00001 0.00000 -0.00001 -0.00001 2.63452 R24 2.62773 0.00002 -0.00003 0.00003 0.00000 2.62774 R25 2.61315 -0.00000 -0.00000 -0.00000 -0.00001 2.61314 R26 2.03950 0.00000 -0.00001 0.00001 -0.00000 2.03949 R27 2.63037 0.00001 0.00001 0.00002 0.00002 2.63040 R28 2.61625 -0.00000 -0.00002 0.00000 -0.00001 2.61624 R29 2.05230 -0.00000 -0.00001 0.00000 -0.00001 2.05229 R30 2.58103 -0.00002 0.00001 -0.00003 -0.00002 2.58101 R31 2.60201 0.00000 0.00001 -0.00000 0.00000 2.60202 R32 2.04221 -0.00000 -0.00001 0.00000 -0.00001 2.04221 R33 2.65187 -0.00001 -0.00001 -0.00001 -0.00002 2.65186 R34 2.03609 0.00000 -0.00001 0.00000 -0.00000 2.03608 R35 2.77334 0.00000 0.00002 0.00000 0.00002 2.77337 R36 2.64017 -0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64201 0.00000 0.00001 0.00000 0.00002 2.64203 R38 2.61225 0.00000 -0.00001 0.00000 -0.00001 2.61224 R39 2.04119 -0.00000 -0.00000 -0.00000 -0.00001 2.04118 R40 2.64062 0.00000 0.00001 -0.00000 0.00001 2.64063 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64223 0.00000 -0.00000 0.00001 0.00000 2.64223 R43 2.69857 -0.00001 -0.00001 -0.00001 -0.00001 2.69855 R44 2.61012 -0.00000 -0.00001 -0.00000 -0.00001 2.61011 R45 2.04089 -0.00000 0.00000 -0.00000 0.00000 2.04089 R46 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 A1 1.55286 -0.00000 -0.00001 -0.00001 -0.00001 1.55284 A2 1.90679 0.00000 0.00001 0.00001 0.00002 1.90681 A3 1.78885 -0.00000 0.00000 -0.00001 -0.00001 1.78884 A4 1.78505 0.00000 -0.00002 0.00001 -0.00001 1.78504 A5 1.91586 -0.00000 0.00001 -0.00001 -0.00001 1.91585 A6 2.10704 -0.00000 -0.00002 -0.00000 -0.00002 2.10702 A7 2.25348 0.00001 0.00001 0.00004 0.00005 2.25353 A8 1.95722 0.00001 -0.00000 0.00002 0.00002 1.95723 A9 2.01040 -0.00000 0.00002 -0.00000 0.00001 2.01041 A10 2.15087 0.00000 0.00001 -0.00000 0.00000 2.15088 A11 2.12188 0.00000 -0.00002 0.00001 -0.00002 2.12187 A12 1.92449 0.00000 -0.00001 0.00002 0.00001 1.92450 A13 2.21959 0.00000 -0.00001 0.00001 -0.00000 2.21958 A14 2.13910 -0.00000 0.00002 -0.00002 -0.00001 2.13910 A15 1.93022 -0.00000 0.00001 -0.00000 0.00001 1.93023 A16 1.87874 -0.00000 0.00001 -0.00001 -0.00001 1.87874 A17 1.91743 0.00000 0.00002 -0.00000 0.00002 1.91745 A18 1.92785 0.00000 -0.00005 0.00003 -0.00002 1.92783 A19 1.88808 0.00000 -0.00002 0.00001 -0.00001 1.88807 A20 1.92179 -0.00000 0.00003 -0.00003 0.00001 1.92180 A21 1.83146 -0.00001 -0.00001 -0.00002 -0.00002 1.83144 A22 1.95226 0.00000 -0.00001 -0.00002 -0.00003 1.95224 A23 1.95692 -0.00000 0.00006 -0.00005 0.00001 1.95693 A24 1.91897 0.00001 -0.00004 0.00008 0.00003 1.91900 A25 1.94934 0.00002 -0.00002 0.00010 0.00009 1.94942 A26 1.85662 -0.00001 0.00002 -0.00009 -0.00007 1.85655 A27 2.09242 -0.00001 -0.00005 0.00001 -0.00003 2.09239 A28 2.12491 0.00001 -0.00001 0.00002 0.00001 2.12492 A29 2.06270 -0.00001 0.00005 -0.00003 0.00002 2.06271 A30 2.06548 0.00001 -0.00003 0.00002 -0.00001 2.06547 A31 2.13951 -0.00001 -0.00001 -0.00003 -0.00004 2.13947 A32 2.07663 0.00000 0.00004 0.00000 0.00004 2.07667 A33 2.06184 0.00000 0.00001 0.00000 0.00001 2.06185 A34 2.08883 0.00001 -0.00003 0.00002 -0.00001 2.08882 A35 2.13158 -0.00001 0.00002 -0.00002 -0.00000 2.13158 A36 2.08579 0.00000 -0.00002 0.00002 -0.00001 2.08578 A37 2.05574 -0.00001 0.00003 -0.00004 -0.00000 2.05573 A38 2.14079 0.00000 -0.00001 0.00001 0.00001 2.14080 A39 2.05615 -0.00000 0.00004 -0.00002 0.00002 2.05617 A40 2.03516 0.00000 0.00003 -0.00001 0.00002 2.03517 A41 2.08680 -0.00001 0.00001 -0.00002 -0.00001 2.08679 A42 2.16029 0.00001 -0.00004 0.00003 -0.00001 2.16027 A43 2.22628 0.00001 -0.00002 0.00001 -0.00001 2.22628 A44 2.04286 -0.00001 -0.00001 -0.00002 -0.00003 2.04283 A45 2.01401 -0.00000 0.00003 0.00000 0.00003 2.01404 A46 1.96822 -0.00001 0.00000 -0.00001 -0.00001 1.96820 A47 2.19334 -0.00000 -0.00002 -0.00001 -0.00003 2.19331 A48 2.12030 0.00001 0.00002 0.00002 0.00004 2.12034 A49 1.95295 0.00000 -0.00002 0.00002 0.00000 1.95295 A50 2.10046 -0.00000 -0.00002 -0.00001 -0.00004 2.10042 A51 2.22976 0.00000 0.00004 -0.00001 0.00003 2.22980 A52 1.99351 -0.00001 0.00002 -0.00002 0.00000 1.99352 A53 2.10110 0.00000 -0.00003 0.00001 -0.00002 2.10108 A54 2.18853 0.00000 0.00001 0.00001 0.00002 2.18855 A55 2.12086 0.00000 0.00003 -0.00000 0.00003 2.12089 A56 2.07883 -0.00000 -0.00001 -0.00000 -0.00001 2.07882 A57 2.08350 -0.00000 -0.00002 0.00000 -0.00002 2.08348 A58 2.10336 -0.00000 0.00001 -0.00000 0.00001 2.10337 A59 2.10800 0.00000 0.00001 0.00001 0.00002 2.10801 A60 2.07181 -0.00000 -0.00002 -0.00001 -0.00002 2.07179 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A63 2.09471 0.00000 -0.00001 0.00000 -0.00000 2.09471 A64 2.09889 -0.00000 -0.00001 0.00000 -0.00001 2.09888 A65 2.09154 -0.00000 0.00001 -0.00001 -0.00000 2.09154 A66 2.09276 0.00000 0.00001 0.00000 0.00001 2.09277 A67 2.08773 -0.00000 0.00001 -0.00001 0.00000 2.08773 A68 2.09404 0.00000 -0.00001 0.00001 -0.00000 2.09403 A69 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00001 0.00000 0.00001 2.10436 A71 2.07941 -0.00000 -0.00001 0.00000 -0.00001 2.07940 A72 2.09942 -0.00000 0.00001 -0.00000 0.00000 2.09943 A73 3.14192 -0.00000 -0.00002 -0.00002 -0.00004 3.14188 A74 3.14132 -0.00000 -0.00008 0.00001 -0.00007 3.14125 D1 -0.00575 -0.00000 0.00006 -0.00007 -0.00001 -0.00576 D2 3.08086 -0.00000 -0.00002 -0.00006 -0.00008 3.08078 D3 0.00195 0.00000 -0.00004 0.00007 0.00003 0.00198 D4 3.13697 0.00000 0.00011 0.00003 0.00014 3.13710 D5 -2.84939 0.00001 -0.00071 0.00027 -0.00044 -2.84983 D6 -0.76943 0.00001 -0.00077 0.00034 -0.00043 -0.76986 D7 1.31460 -0.00001 -0.00072 0.00018 -0.00053 1.31407 D8 0.00322 -0.00000 -0.00005 0.00003 -0.00002 0.00320 D9 3.13678 0.00000 -0.00001 0.00003 0.00002 3.13680 D10 -0.01138 0.00000 0.00004 -0.00002 0.00001 -0.01136 D11 3.13333 -0.00000 0.00002 -0.00002 0.00001 3.13334 D12 -0.01285 -0.00000 -0.00002 0.00001 -0.00001 -0.01285 D13 -3.04036 -0.00000 0.00000 -0.00015 -0.00014 -3.04050 D14 0.00595 0.00000 0.00005 -0.00003 0.00002 0.00597 D15 -3.12775 -0.00000 0.00000 -0.00003 -0.00003 -3.12778 D16 0.01604 0.00000 -0.00001 0.00000 -0.00001 0.01604 D17 -3.12850 0.00000 -0.00000 0.00000 0.00000 -3.12849 D18 3.03118 0.00000 -0.00004 0.00018 0.00014 3.03132 D19 -0.11336 0.00000 -0.00003 0.00018 0.00015 -0.11322 D20 1.75897 0.00000 0.00004 0.00011 0.00015 1.75912 D21 -0.34855 0.00000 0.00009 0.00008 0.00018 -0.34837 D22 -2.44123 0.00000 0.00003 0.00013 0.00016 -2.44107 D23 -1.24412 -0.00000 0.00007 -0.00008 -0.00001 -1.24413 D24 2.93155 -0.00000 0.00012 -0.00011 0.00002 2.93157 D25 0.83887 -0.00000 0.00006 -0.00006 -0.00000 0.83887 D26 0.00808 0.00000 -0.00007 0.00005 -0.00001 0.00807 D27 -3.08113 0.00000 0.00001 0.00005 0.00006 -3.08107 D28 -0.00667 0.00000 0.00004 0.00000 0.00004 -0.00664 D29 -3.13871 -0.00000 0.00001 -0.00002 -0.00001 -3.13873 D30 1.21154 -0.00000 0.00003 -0.00000 0.00003 1.21157 D31 -0.89062 -0.00000 0.00007 -0.00001 0.00006 -0.89056 D32 -2.94749 0.00000 0.00008 -0.00001 0.00007 -2.94742 D33 -2.99362 -0.00000 0.00001 -0.00000 0.00001 -2.99360 D34 1.18741 -0.00000 0.00005 -0.00001 0.00004 1.18745 D35 -0.86946 0.00000 0.00007 -0.00001 0.00005 -0.86940 D36 -0.88908 -0.00000 0.00001 -0.00001 0.00000 -0.88907 D37 -2.99124 -0.00000 0.00005 -0.00002 0.00003 -2.99120 D38 1.23508 0.00000 0.00007 -0.00002 0.00005 1.23513 D39 -0.06908 -0.00000 0.00005 -0.00001 0.00004 -0.06903 D40 -3.12375 -0.00000 0.00015 -0.00006 0.00009 -3.12366 D41 1.95843 -0.00001 0.00001 0.00001 0.00002 1.95845 D42 -1.09624 -0.00001 0.00011 -0.00005 0.00006 -1.09618 D43 -2.21126 0.00001 -0.00003 0.00012 0.00010 -2.21116 D44 1.01725 0.00001 0.00007 0.00007 0.00014 1.01739 D45 0.10532 0.00000 0.00022 -0.00007 0.00015 0.10547 D46 -3.02654 0.00000 0.00023 -0.00003 0.00020 -3.02634 D47 -1.94470 0.00000 0.00021 -0.00009 0.00012 -1.94458 D48 1.20663 0.00000 0.00022 -0.00005 0.00017 1.20680 D49 2.24458 -0.00001 0.00026 -0.00018 0.00007 2.24465 D50 -0.88728 -0.00001 0.00027 -0.00014 0.00012 -0.88716 D51 -3.08631 -0.00000 0.00015 -0.00004 0.00011 -3.08620 D52 -0.00557 0.00000 0.00009 -0.00003 0.00007 -0.00550 D53 -0.02857 0.00000 0.00005 0.00001 0.00007 -0.02850 D54 3.05218 0.00000 -0.00001 0.00003 0.00002 3.05220 D55 0.04008 0.00000 -0.00023 0.00009 -0.00014 0.03994 D56 3.13473 0.00000 -0.00029 0.00011 -0.00018 3.13455 D57 -3.01602 0.00000 -0.00013 0.00003 -0.00009 -3.01611 D58 0.07863 0.00000 -0.00019 0.00006 -0.00013 0.07850 D59 3.13609 0.00000 0.00004 0.00004 0.00008 3.13617 D60 -0.05214 -0.00000 0.00010 -0.00008 0.00002 -0.05212 D61 0.05310 0.00000 0.00010 0.00003 0.00013 0.05323 D62 -3.13513 -0.00000 0.00016 -0.00009 0.00006 -3.13506 D63 -3.10151 -0.00000 -0.00007 -0.00004 -0.00012 -3.10163 D64 0.08375 0.00000 -0.00013 0.00005 -0.00008 0.08367 D65 0.08742 0.00000 -0.00013 0.00008 -0.00005 0.08737 D66 -3.01051 0.00000 -0.00018 0.00017 -0.00001 -3.01052 D67 -0.03838 -0.00000 0.00000 -0.00001 -0.00000 -0.03838 D68 3.05733 -0.00000 0.00006 -0.00010 -0.00004 3.05728 D69 3.04906 -0.00000 0.00010 -0.00004 0.00006 3.04912 D70 -0.04427 -0.00000 0.00016 -0.00006 0.00010 -0.04417 D71 0.08565 0.00000 0.00018 0.00005 0.00023 0.08588 D72 -3.11540 0.00000 0.00010 0.00006 0.00015 -3.11525 D73 -3.06554 0.00000 0.00017 0.00001 0.00019 -3.06535 D74 0.01659 0.00000 0.00008 0.00002 0.00011 0.01670 D75 0.00222 -0.00000 0.00001 -0.00006 -0.00004 0.00217 D76 3.13370 -0.00000 0.00004 -0.00003 0.00001 3.13371 D77 -3.13220 -0.00000 -0.00015 -0.00002 -0.00016 -3.13236 D78 -0.00072 -0.00000 -0.00012 0.00001 -0.00011 -0.00083 D79 -3.08193 -0.00001 -0.00123 -0.00016 -0.00139 -3.08332 D80 0.06053 -0.00000 -0.00119 -0.00015 -0.00134 0.05918 D81 0.07036 -0.00001 -0.00126 -0.00018 -0.00144 0.06891 D82 -3.07038 -0.00001 -0.00123 -0.00017 -0.00140 -3.07178 D83 -3.13851 0.00000 0.00001 0.00000 0.00001 -3.13850 D84 0.00811 -0.00000 -0.00008 -0.00001 -0.00009 0.00802 D85 0.00222 -0.00000 -0.00003 -0.00000 -0.00003 0.00218 D86 -3.13435 -0.00000 -0.00012 -0.00002 -0.00013 -3.13448 D87 3.13869 -0.00000 -0.00001 -0.00000 -0.00001 3.13868 D88 -0.00145 -0.00000 -0.00002 -0.00000 -0.00002 -0.00147 D89 -0.00206 0.00000 0.00003 0.00000 0.00003 -0.00203 D90 3.14099 0.00000 0.00001 0.00001 0.00002 3.14101 D91 -0.00071 -0.00000 0.00001 0.00000 0.00001 -0.00070 D92 -3.14086 -0.00000 -0.00002 -0.00001 -0.00002 -3.14088 D93 3.13596 0.00000 0.00010 0.00001 0.00011 3.13607 D94 -0.00419 0.00000 0.00007 0.00001 0.00008 -0.00412 D95 -0.00098 0.00000 0.00001 0.00000 0.00001 -0.00097 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00001 3.14098 D97 3.13918 0.00000 0.00004 0.00001 0.00004 3.13922 D98 -0.00205 0.00000 0.00002 0.00000 0.00003 -0.00202 D99 0.00113 -0.00000 -0.00001 0.00000 -0.00001 0.00112 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 -3.14083 -0.00000 0.00000 0.00000 0.00001 -3.14082 D102 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 D103 0.00040 0.00000 -0.00001 -0.00000 -0.00001 0.00039 D104 3.14052 -0.00000 0.00001 -0.00000 0.00000 3.14052 D105 -3.14041 -0.00000 -0.00002 -0.00000 -0.00002 -3.14044 D106 -0.00029 -0.00000 -0.00001 -0.00000 -0.00001 -0.00030 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004368 0.000006 NO RMS Displacement 0.000713 0.000004 NO Predicted change in Energy=-2.303488D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231473 5.343818 7.761886 2 9 0 -0.192247 7.366004 1.409305 3 9 0 2.991214 10.101160 4.849939 4 8 0 2.753194 5.899380 5.089304 5 1 0 1.809867 5.708750 5.018032 6 7 0 4.877529 6.223391 1.534388 7 7 0 4.822611 8.231343 2.565640 8 7 0 4.702932 7.229670 3.464865 9 7 0 1.899739 7.716755 8.766920 10 7 0 -0.129127 9.169345 15.927076 11 6 0 4.928319 7.575540 1.428356 12 6 0 4.726021 6.044640 2.831125 13 6 0 4.436349 7.513328 4.850223 14 6 0 2.940315 7.292283 5.172551 15 6 0 2.057272 8.057669 4.145483 16 6 0 1.277094 7.347052 3.234475 17 6 0 0.556143 8.058004 2.292692 18 6 0 0.539944 9.449648 2.268663 19 6 0 1.345638 10.156184 3.145231 20 6 0 2.095997 9.443388 4.036481 21 6 0 2.585747 7.820978 6.500002 22 6 0 2.229618 7.104923 7.620880 23 6 0 1.793801 5.502607 9.373548 24 6 0 1.659517 6.847999 9.749240 25 6 0 1.278693 7.323802 11.084321 26 6 0 1.088594 6.438642 12.148412 27 6 0 0.726408 6.909214 13.396708 28 6 0 0.550292 8.281287 13.594227 29 6 0 0.740092 9.175469 12.536211 30 6 0 1.101739 8.694897 11.292824 31 6 0 0.175422 8.771338 14.882072 32 1 0 5.053348 8.089963 0.490086 33 1 0 4.633224 5.107637 3.351748 34 1 0 1.258502 6.268437 3.202346 35 1 0 -0.145098 9.936157 1.580562 36 1 0 2.594136 8.895013 6.619448 37 1 0 1.644376 4.628613 9.985677 38 1 0 1.225605 5.375636 12.014390 39 1 0 0.580955 6.222291 14.217057 40 1 0 0.603092 10.235057 12.693966 41 1 0 1.250154 9.375586 10.468014 42 1 0 4.714936 8.543895 5.033861 43 1 0 5.021571 6.849211 5.482765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093584 0.000000 3 F 5.629294 5.427105 0.000000 4 O 2.779125 4.936497 4.215318 0.000000 5 H 2.799940 4.447231 4.551604 0.965031 0.000000 6 N 6.823269 5.198446 5.439500 4.153940 4.670244 7 N 6.484811 5.218690 3.473939 4.011163 4.631882 8 N 5.303671 5.310997 3.618544 2.865301 3.618749 9 N 2.598263 7.657279 4.713750 4.189999 4.253742 10 N 9.320806 14.629480 11.545899 11.681513 11.607871 11 C 7.236516 5.124887 4.673153 4.576377 5.108368 12 C 5.570128 5.287431 4.851858 3.002086 3.660510 13 C 4.248062 5.769361 2.963999 2.344142 3.191092 14 C 3.317171 4.896978 2.827801 1.407879 1.951759 15 C 4.524788 3.609073 2.354646 2.456282 2.517930 16 C 5.041948 2.343196 3.623953 2.777592 2.479709 17 C 6.331320 1.348824 4.079652 4.160256 3.810288 18 C 7.063612 2.369847 3.618865 5.045682 4.813113 19 C 6.727338 3.628173 2.370016 4.886821 4.847944 20 C 5.541071 4.056308 1.376877 3.755041 3.872057 21 C 2.802532 5.817168 2.843650 2.389696 2.694389 22 C 1.766742 6.672125 4.151575 2.852427 2.983338 23 C 1.677566 8.416995 6.560756 4.408244 4.360422 24 C 2.557200 8.558731 6.029894 4.879653 4.868760 25 C 3.983303 9.786285 7.036616 6.335879 6.300032 26 C 4.663306 10.854905 8.384611 7.272736 7.203839 27 C 6.038784 12.031226 9.400273 8.610493 8.533300 28 C 6.743241 12.241790 9.259191 9.102745 9.041880 29 C 6.300789 11.311563 8.062458 8.381035 8.347788 30 C 4.997355 10.056058 6.859916 7.001848 6.985093 31 C 8.165310 13.550852 10.504323 10.525747 10.457062 32 H 8.269423 5.374509 5.225479 5.589470 6.057444 33 H 5.027276 5.670844 5.465898 2.679640 3.333043 34 H 4.752999 2.554275 4.517368 2.435348 1.978376 35 H 8.058935 2.576284 4.533487 6.083333 5.788701 36 H 3.748023 6.103064 2.177986 3.367559 3.651285 37 H 2.408620 9.188071 7.624864 5.178686 5.086412 38 H 4.369962 10.883000 8.762266 7.110882 7.028609 39 H 6.720503 12.881942 10.421030 9.388225 9.294946 40 H 7.134513 11.670801 8.200599 9.013985 8.992426 41 H 4.953915 9.390375 5.926257 6.578271 6.592516 42 H 4.883667 6.213315 2.330262 3.293170 4.059276 43 H 3.904516 6.636569 3.885614 2.490487 3.439719 6 7 8 9 10 6 N 0.000000 7 N 2.257957 0.000000 8 N 2.183993 1.351399 0.000000 9 N 7.962844 6.874871 6.017219 0.000000 10 N 15.520784 14.280320 13.506214 7.582490 0.000000 11 C 1.357251 1.317067 2.077931 7.940199 15.437968 12 C 1.317738 2.204878 1.344045 6.783620 14.312239 13 C 3.585156 2.425709 1.439008 4.670791 12.094736 14 C 4.258117 3.349756 2.454981 3.765961 11.340399 15 C 4.258667 3.189540 2.854529 4.636671 12.034206 16 C 4.137154 3.714835 3.435581 5.579633 12.899625 17 C 4.755545 4.278702 4.388163 6.620975 13.696755 18 C 5.455506 4.462477 4.867204 6.861436 13.677664 19 C 5.525933 4.016252 4.465207 6.153147 12.904431 20 C 4.936169 3.326687 3.467477 5.039527 12.100105 21 C 5.697533 4.544356 3.747555 2.370735 9.902442 22 C 6.695813 5.792054 4.837902 1.340361 8.877974 23 C 8.454664 7.935195 6.808695 2.298189 7.751860 24 C 8.844746 7.970127 6.992954 1.333191 6.837657 25 C 10.264685 9.270972 8.354063 2.431144 5.370313 26 C 11.272084 10.439645 9.438916 3.704864 4.818494 27 C 12.586374 11.654997 10.703127 4.843941 3.498985 28 C 12.976889 11.827297 10.997922 5.044066 2.586975 29 C 12.119128 10.815296 10.088584 4.204781 3.500507 30 C 10.751372 9.498606 8.740275 2.823784 4.818343 31 C 14.379239 13.175070 12.378517 6.440536 1.158963 32 H 2.146059 2.093120 3.116441 8.865129 16.319429 33 H 2.146484 3.226667 2.126189 6.603296 14.046933 34 H 3.985156 4.118406 3.585663 5.785611 13.124769 35 H 6.246082 5.343678 5.863366 7.794282 14.367002 36 H 6.181366 4.673319 4.143884 2.546000 9.701720 37 H 9.188084 8.839559 7.657757 3.329745 7.685296 38 H 11.130394 10.505827 9.414011 4.059724 5.615750 39 H 13.390693 12.561189 11.559201 5.803155 3.480446 40 H 12.605573 11.153574 10.536477 4.841987 3.482081 41 H 10.144154 8.747529 8.097575 2.463210 5.634386 42 H 4.202082 2.490261 2.046724 4.748181 11.938102 43 H 4.000260 3.234114 2.078028 4.613474 11.874188 11 12 13 14 15 11 C 0.000000 12 C 2.086227 0.000000 13 C 3.457612 2.513506 0.000000 14 C 4.248693 3.198068 1.546246 0.000000 15 C 3.982228 3.591942 2.540270 1.555780 0.000000 16 C 4.079916 3.708647 3.552348 2.554494 1.394127 17 C 4.482830 4.661697 4.679063 3.816305 2.384579 18 C 4.845228 5.425282 5.059226 4.341495 2.786098 19 C 4.737403 5.332021 4.409556 3.854212 2.431191 20 C 4.279394 4.463339 3.140788 2.575030 1.390538 21 C 5.591912 4.604000 2.498229 1.472197 2.424680 22 C 6.771397 5.504360 3.565528 2.556268 3.607744 23 C 8.789103 7.189925 5.611286 4.708058 5.824983 24 C 8.969476 7.609807 5.670435 4.773250 5.746617 25 C 10.325735 9.035241 6.990757 6.140929 7.020842 26 C 11.443584 10.009893 8.100986 7.267751 8.222315 27 C 12.702027 11.330311 9.336542 8.525543 9.416757 28 C 12.948885 11.759408 9.599417 8.809936 9.570777 29 C 11.978541 10.948900 8.689041 7.912702 8.566724 30 C 10.639708 9.579125 7.350022 6.542585 7.239032 31 C 14.318604 13.166934 10.971603 10.203285 10.923599 32 H 1.077317 3.125852 4.441170 5.198719 4.726461 33 H 3.142780 1.075934 2.841045 3.309674 3.996027 34 H 4.280551 3.494506 3.789982 2.785402 2.174602 35 H 5.597788 6.358900 6.127841 5.423304 3.867553 36 H 5.842675 5.198168 2.903955 2.186800 2.666434 37 H 9.627898 7.917657 6.518403 5.651617 6.785041 38 H 11.428639 9.850524 8.136577 7.309208 8.354919 39 H 13.575041 12.118275 10.211191 9.408217 10.343343 40 H 12.356965 11.481889 9.144724 8.407985 8.940482 41 H 9.923935 9.027676 6.721564 5.936221 6.508667 42 H 3.739373 3.331433 1.083237 2.176017 2.844083 43 H 4.120010 2.786733 1.087955 2.150389 3.469260 16 17 18 19 20 16 C 0.000000 17 C 1.382815 0.000000 18 C 2.428393 1.391945 0.000000 19 C 2.811385 2.398433 1.384453 0.000000 20 C 2.389233 2.707625 2.355106 1.365813 0.000000 21 C 3.549767 4.677278 4.974145 4.271481 2.990152 22 C 4.495161 5.665551 6.082678 5.488447 4.281844 23 C 6.430955 7.628917 8.223788 7.787719 6.641187 24 C 6.545033 7.634242 7.998816 7.392939 6.289847 25 C 7.849881 8.851772 9.098396 8.429473 7.404910 26 C 8.962087 10.002052 10.342951 9.743893 8.709006 27 C 10.186557 11.164581 11.415865 10.771214 9.793450 28 C 10.427152 11.303742 11.385675 10.645625 9.751420 29 C 9.494934 10.305932 10.273158 9.461447 8.611369 30 C 8.172173 9.039119 9.073078 8.281190 7.362289 31 C 11.785957 12.615319 12.636893 11.876053 11.034813 32 H 4.726910 4.845127 5.038144 5.006613 4.811922 33 H 4.036377 5.142845 6.064741 6.028159 5.070021 34 H 1.079254 2.126812 3.392373 3.889143 3.387844 35 H 3.385487 2.127516 1.086027 2.172302 3.361081 36 H 3.948268 4.855389 4.843207 3.901215 2.687113 37 H 7.287217 8.492761 9.165940 8.799715 7.666743 38 H 8.998668 10.107160 10.585221 10.076211 8.997290 39 H 11.061953 12.064863 12.376657 11.774786 10.784941 40 H 9.913467 10.626771 10.455038 9.577888 8.820860 41 H 7.512640 8.309847 8.230386 7.364890 6.487270 42 H 4.060662 5.004563 5.088937 4.185519 2.943246 43 H 4.395880 5.619412 6.097353 5.469243 4.168989 21 22 23 24 25 21 C 0.000000 22 C 1.376927 0.000000 23 C 3.776147 2.414373 0.000000 24 C 3.515983 2.218320 1.403301 0.000000 25 C 4.792865 3.598276 2.551241 1.467602 0.000000 26 C 6.004736 4.716398 3.012199 2.499910 1.397117 27 C 7.200903 5.971443 4.393595 3.765430 2.413304 28 C 7.394795 6.315445 5.203989 4.250720 2.783339 29 C 6.455765 5.537719 4.960105 3.745619 2.413865 30 C 5.092853 4.157319 3.788572 2.470789 1.398101 31 C 8.773365 7.727973 6.606631 5.678708 4.211351 32 H 6.502346 7.732527 9.809942 9.939441 11.272659 33 H 4.633129 5.290742 6.669363 7.266340 8.715328 34 H 3.878982 4.600676 6.241537 6.584720 7.952342 35 H 6.011022 7.081003 9.173131 8.917436 9.958565 36 H 1.080689 2.083306 4.442299 3.854787 4.912656 37 H 4.819471 3.473742 1.077449 2.231996 2.933391 38 H 6.183700 4.827153 2.704258 2.736245 2.159444 39 H 8.131908 6.856142 5.044652 4.638555 3.393258 40 H 6.937138 6.178959 5.902461 4.610814 3.394525 41 H 4.466064 3.771132 4.061203 2.659494 2.142537 42 H 2.684330 3.865244 6.051062 5.869110 7.064309 43 H 2.812889 3.525893 5.231638 5.431963 6.753651 26 27 28 29 30 26 C 0.000000 27 C 1.382339 0.000000 28 C 2.403225 1.397360 0.000000 29 C 2.786048 2.424160 1.398207 0.000000 30 C 2.413067 2.784936 2.402421 1.381213 0.000000 31 C 3.707863 2.444872 1.428013 2.446475 3.707642 32 H 12.424278 13.663728 13.857584 12.841013 11.518693 33 H 9.576913 10.927493 11.473917 10.773026 9.402154 34 H 8.949298 10.228330 10.608691 9.789822 8.447965 35 H 11.199735 12.228786 12.147029 11.017643 9.870327 36 H 6.234570 7.305003 7.293937 6.206788 4.909963 37 H 2.874460 4.204632 5.249827 5.291204 4.305549 38 H 1.080146 2.124115 3.375610 3.866103 3.399043 39 H 2.140981 1.079811 2.151353 3.401738 3.864730 40 H 3.866020 3.401513 2.151854 1.079993 2.141015 41 H 3.387547 3.864524 3.385337 2.139544 1.079664 42 H 8.258285 9.408387 9.523292 8.513725 7.228596 43 H 7.750337 9.004583 9.372246 8.572843 7.247649 31 32 33 34 35 31 C 0.000000 32 H 15.211432 0.000000 33 H 12.893528 4.154502 0.000000 34 H 11.993898 5.007511 3.571908 0.000000 35 H 13.356261 5.623291 7.020261 4.248817 0.000000 36 H 8.610252 6.653187 5.401847 4.512140 5.829044 37 H 6.579869 10.666222 7.291892 6.989386 10.100406 38 H 4.566977 12.443020 9.312628 8.857217 11.469174 39 H 2.665397 14.557480 11.649819 11.035627 13.190942 40 H 2.667055 13.165899 11.393395 10.307982 11.142571 41 H 4.583020 10.755285 8.961126 7.902176 9.013755 42 H 10.846482 4.578916 3.826754 4.525383 6.122385 43 H 10.748335 5.144640 2.779411 4.438277 7.172928 36 37 38 39 40 36 H 0.000000 37 H 5.516857 0.000000 38 H 6.585157 2.202064 0.000000 39 H 8.301808 4.644917 2.446251 0.000000 40 H 6.531443 6.312790 4.946042 4.292154 0.000000 41 H 4.104717 4.787672 4.288529 4.944332 2.472295 42 H 2.671172 7.019847 8.422652 10.334928 8.856890 43 H 3.371912 6.050844 7.696941 9.818348 9.109793 41 42 43 41 H 0.000000 42 H 6.498188 0.000000 43 H 6.742319 1.779745 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356871 0.0584196 0.0556179 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0747476328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0395547743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.001286 -0.000649 0.000335 Rot= 1.000000 0.000011 -0.000003 -0.000046 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2363. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2812 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2363. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2535 363. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603734 A.U. after 7 cycles NFock= 7 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 -0.000006561 -0.000004561 0.000014430 2 9 0.000003406 0.000002057 0.000001103 3 9 0.000007175 0.000001781 0.000001240 4 8 -0.000011577 -0.000021271 0.000005425 5 1 0.000008711 0.000003475 -0.000006232 6 7 -0.000000144 -0.000000458 -0.000006493 7 7 0.000001105 -0.000010558 -0.000003951 8 7 -0.000011237 -0.000011549 -0.000009613 9 7 0.000002785 -0.000007378 -0.000020738 10 7 0.000002939 0.000001586 0.000005916 11 6 -0.000001052 0.000014162 -0.000007757 12 6 0.000001475 0.000005040 0.000011961 13 6 -0.000019876 -0.000009816 0.000009487 14 6 0.000025705 0.000036266 -0.000010689 15 6 0.000005971 -0.000025439 0.000020163 16 6 -0.000000850 0.000018149 -0.000003119 17 6 -0.000012042 -0.000004503 -0.000011646 18 6 0.000007556 0.000003892 0.000009572 19 6 0.000007182 0.000004113 0.000011999 20 6 -0.000016373 0.000011374 -0.000020789 21 6 -0.000009581 -0.000008846 -0.000004699 22 6 -0.000004324 0.000015366 0.000011511 23 6 0.000007944 0.000008375 -0.000014922 24 6 -0.000007404 -0.000009460 0.000019236 25 6 0.000001924 0.000003282 0.000000443 26 6 0.000002344 -0.000004653 -0.000011603 27 6 -0.000001218 0.000004568 0.000010903 28 6 0.000003034 -0.000003682 0.000000578 29 6 0.000000987 0.000006111 0.000003258 30 6 0.000007009 -0.000008008 -0.000002462 31 6 0.000003763 -0.000004976 -0.000004742 32 1 -0.000001709 -0.000000686 -0.000002243 33 1 -0.000005025 0.000000759 0.000001647 34 1 -0.000002427 0.000000649 0.000004504 35 1 -0.000004684 -0.000001132 0.000001894 36 1 0.000001992 0.000000065 0.000000171 37 1 0.000000701 -0.000003138 -0.000001389 38 1 -0.000001435 0.000000877 0.000000847 39 1 0.000001810 -0.000000246 -0.000001540 40 1 0.000003995 -0.000002617 0.000000468 41 1 0.000001783 0.000000569 0.000000948 42 1 0.000005661 -0.000002175 -0.000002402 43 1 0.000000562 0.000002637 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036266 RMS 0.000008980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018303 RMS 0.000004290 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.01D-08 DEPred=-2.30D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.04D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00113 0.00462 0.00592 0.01106 0.01206 Eigenvalues --- 0.01272 0.01534 0.01565 0.01659 0.01838 Eigenvalues --- 0.01850 0.01901 0.02037 0.02074 0.02118 Eigenvalues --- 0.02124 0.02166 0.02182 0.02188 0.02223 Eigenvalues --- 0.02225 0.02232 0.02254 0.02258 0.02267 Eigenvalues --- 0.02283 0.02355 0.02387 0.02434 0.02496 Eigenvalues --- 0.02529 0.02575 0.02617 0.03756 0.05034 Eigenvalues --- 0.05467 0.05585 0.06135 0.06613 0.07450 Eigenvalues --- 0.07909 0.08373 0.09383 0.12073 0.12792 Eigenvalues --- 0.15831 0.15844 0.15955 0.16001 0.16002 Eigenvalues --- 0.16007 0.16017 0.16061 0.16078 0.16106 Eigenvalues --- 0.16215 0.16663 0.19746 0.22017 0.22054 Eigenvalues --- 0.22998 0.23061 0.23541 0.23726 0.23827 Eigenvalues --- 0.23955 0.24120 0.24932 0.24980 0.25023 Eigenvalues --- 0.25106 0.25363 0.25854 0.25955 0.26581 Eigenvalues --- 0.28201 0.28593 0.32730 0.33866 0.34891 Eigenvalues --- 0.35269 0.35385 0.35492 0.35776 0.35810 Eigenvalues --- 0.35880 0.35946 0.35977 0.36066 0.36179 Eigenvalues --- 0.36326 0.36418 0.37030 0.38114 0.40205 Eigenvalues --- 0.41215 0.41315 0.42232 0.42721 0.42958 Eigenvalues --- 0.43928 0.45232 0.45801 0.46184 0.46632 Eigenvalues --- 0.47242 0.47297 0.47559 0.47951 0.49520 Eigenvalues --- 0.50504 0.51301 0.52356 0.52619 0.53748 Eigenvalues --- 0.54211 0.54622 0.55739 0.56153 0.57466 Eigenvalues --- 0.61342 0.74291 1.28925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.29598543D-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: 2.14178 -1.14178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00095762 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00006 0.00000 0.00006 3.33872 R2 3.17014 -0.00001 0.00004 -0.00003 0.00000 3.17014 R3 2.54891 -0.00000 -0.00002 -0.00000 -0.00002 2.54888 R4 2.60192 0.00001 0.00003 0.00001 0.00004 2.60196 R5 1.82364 -0.00001 0.00000 -0.00001 -0.00001 1.82363 R6 2.66051 0.00002 0.00000 0.00003 0.00003 2.66054 R7 2.56483 0.00000 -0.00000 0.00001 0.00001 2.56484 R8 2.49016 0.00001 -0.00003 0.00001 -0.00002 2.49015 R9 2.55377 0.00000 -0.00001 0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 -0.00000 -0.00001 2.48889 R11 2.53988 -0.00001 0.00003 -0.00002 0.00001 2.53988 R12 2.71933 0.00001 -0.00001 0.00001 -0.00000 2.71933 R13 2.53291 -0.00001 -0.00003 -0.00001 -0.00004 2.53287 R14 2.51937 0.00001 0.00000 0.00001 0.00001 2.51938 R15 2.19012 0.00001 0.00000 0.00000 0.00000 2.19013 R16 2.03583 0.00000 -0.00000 0.00000 -0.00000 2.03583 R17 2.03322 0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92198 -0.00002 -0.00003 -0.00005 -0.00008 2.92190 R19 2.04702 0.00000 -0.00001 0.00000 -0.00001 2.04701 R20 2.05594 -0.00000 -0.00001 -0.00000 -0.00001 2.05593 R21 2.94000 -0.00001 0.00004 -0.00005 -0.00001 2.93999 R22 2.78205 0.00000 0.00004 -0.00000 0.00004 2.78209 R23 2.63452 -0.00000 -0.00001 0.00000 -0.00001 2.63451 R24 2.62774 0.00001 0.00000 0.00002 0.00002 2.62776 R25 2.61314 -0.00000 -0.00001 -0.00000 -0.00001 2.61314 R26 2.03949 0.00000 -0.00001 0.00000 -0.00000 2.03949 R27 2.63040 0.00000 0.00003 -0.00000 0.00003 2.63042 R28 2.61624 0.00000 -0.00002 0.00001 -0.00001 2.61623 R29 2.05229 0.00000 -0.00001 0.00000 -0.00000 2.05229 R30 2.58101 -0.00001 -0.00002 -0.00001 -0.00003 2.58098 R31 2.60202 0.00001 0.00000 0.00000 0.00001 2.60202 R32 2.04221 0.00000 -0.00001 0.00000 -0.00001 2.04220 R33 2.65186 -0.00000 -0.00002 0.00001 -0.00001 2.65184 R34 2.03608 0.00000 -0.00000 0.00000 -0.00000 2.03608 R35 2.77337 -0.00000 0.00003 -0.00001 0.00001 2.77338 R36 2.64017 -0.00000 -0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00002 -0.00001 0.00001 2.64204 R38 2.61224 0.00001 -0.00001 0.00001 0.00000 2.61224 R39 2.04118 -0.00000 -0.00001 -0.00000 -0.00001 2.04117 R40 2.64063 -0.00000 0.00001 -0.00001 0.00000 2.64063 R41 2.04055 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 -0.00002 0.00000 -0.00002 2.69854 R44 2.61011 0.00000 -0.00001 0.00001 -0.00001 2.61011 R45 2.04089 -0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55284 0.00000 -0.00001 0.00001 -0.00001 1.55284 A2 1.90681 -0.00000 0.00002 -0.00002 0.00000 1.90681 A3 1.78884 0.00000 -0.00001 0.00001 0.00000 1.78884 A4 1.78504 0.00001 -0.00001 0.00000 -0.00000 1.78504 A5 1.91585 -0.00000 -0.00001 0.00001 0.00000 1.91585 A6 2.10702 0.00000 -0.00003 0.00000 -0.00003 2.10699 A7 2.25353 -0.00000 0.00006 -0.00000 0.00005 2.25359 A8 1.95723 0.00001 0.00002 0.00001 0.00004 1.95727 A9 2.01041 -0.00001 0.00001 -0.00001 0.00000 2.01041 A10 2.15088 0.00000 0.00001 0.00000 0.00001 2.15088 A11 2.12187 0.00001 -0.00002 0.00001 -0.00001 2.12186 A12 1.92450 -0.00000 0.00001 -0.00001 -0.00000 1.92450 A13 2.21958 0.00000 -0.00000 0.00002 0.00001 2.21960 A14 2.13910 -0.00000 -0.00001 -0.00000 -0.00001 2.13909 A15 1.93023 -0.00000 0.00001 -0.00002 -0.00002 1.93022 A16 1.87874 -0.00000 -0.00001 -0.00002 -0.00003 1.87871 A17 1.91745 0.00000 0.00002 0.00001 0.00003 1.91748 A18 1.92783 0.00001 -0.00002 0.00003 0.00001 1.92783 A19 1.88807 0.00000 -0.00001 0.00002 0.00002 1.88809 A20 1.92180 -0.00000 0.00001 -0.00002 -0.00001 1.92179 A21 1.83144 -0.00001 -0.00003 -0.00001 -0.00004 1.83140 A22 1.95224 0.00000 -0.00003 0.00002 -0.00001 1.95223 A23 1.95693 -0.00000 0.00001 -0.00002 -0.00001 1.95692 A24 1.91900 0.00000 0.00004 0.00003 0.00007 1.91907 A25 1.94942 0.00001 0.00010 0.00005 0.00014 1.94957 A26 1.85655 -0.00001 -0.00008 -0.00006 -0.00014 1.85641 A27 2.09239 0.00000 -0.00004 0.00005 0.00001 2.09240 A28 2.12492 0.00000 0.00002 -0.00002 0.00000 2.12492 A29 2.06271 -0.00001 0.00002 -0.00003 -0.00002 2.06270 A30 2.06547 0.00001 -0.00001 0.00002 0.00001 2.06548 A31 2.13947 -0.00001 -0.00005 0.00000 -0.00004 2.13943 A32 2.07667 -0.00000 0.00005 -0.00002 0.00003 2.07670 A33 2.06185 0.00000 0.00002 -0.00000 0.00001 2.06186 A34 2.08882 0.00001 -0.00001 0.00002 0.00000 2.08882 A35 2.13158 -0.00001 -0.00000 -0.00001 -0.00002 2.13156 A36 2.08578 0.00001 -0.00001 0.00002 0.00002 2.08580 A37 2.05573 -0.00001 -0.00001 -0.00003 -0.00003 2.05570 A38 2.14080 0.00000 0.00001 0.00001 0.00002 2.14081 A39 2.05617 -0.00000 0.00002 -0.00004 -0.00002 2.05615 A40 2.03517 -0.00000 0.00002 -0.00004 -0.00002 2.03516 A41 2.08679 -0.00000 -0.00001 -0.00000 -0.00001 2.08678 A42 2.16027 0.00001 -0.00001 0.00004 0.00003 2.16030 A43 2.22628 0.00001 -0.00001 0.00003 0.00002 2.22630 A44 2.04283 -0.00000 -0.00003 -0.00001 -0.00005 2.04278 A45 2.01404 -0.00000 0.00004 -0.00001 0.00003 2.01406 A46 1.96820 -0.00000 -0.00001 -0.00001 -0.00002 1.96818 A47 2.19331 0.00000 -0.00003 0.00001 -0.00002 2.19328 A48 2.12034 0.00000 0.00004 0.00000 0.00004 2.12039 A49 1.95295 0.00000 0.00000 0.00001 0.00001 1.95296 A50 2.10042 -0.00000 -0.00004 -0.00001 -0.00005 2.10037 A51 2.22980 0.00000 0.00004 -0.00000 0.00004 2.22983 A52 1.99352 -0.00001 0.00000 -0.00002 -0.00002 1.99350 A53 2.10108 0.00000 -0.00002 0.00000 -0.00002 2.10106 A54 2.18855 0.00001 0.00002 0.00002 0.00003 2.18858 A55 2.12089 0.00000 0.00003 -0.00000 0.00003 2.12092 A56 2.07882 -0.00000 -0.00001 -0.00000 -0.00002 2.07880 A57 2.08348 0.00000 -0.00002 0.00000 -0.00001 2.08347 A58 2.10337 -0.00000 0.00001 -0.00000 0.00001 2.10338 A59 2.10801 0.00000 0.00002 0.00001 0.00002 2.10804 A60 2.07179 -0.00000 -0.00003 -0.00000 -0.00003 2.07176 A61 2.08854 -0.00000 0.00001 -0.00000 0.00000 2.08855 A62 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09992 A63 2.09471 0.00000 -0.00000 0.00000 -0.00000 2.09471 A64 2.09888 0.00000 -0.00001 0.00000 -0.00001 2.09887 A65 2.09154 -0.00000 -0.00000 -0.00000 -0.00001 2.09153 A66 2.09277 0.00000 0.00001 -0.00000 0.00001 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 0.00000 2.08773 A68 2.09403 0.00000 -0.00000 0.00000 -0.00000 2.09403 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10436 0.00000 0.00001 0.00000 0.00001 2.10437 A71 2.07940 0.00000 -0.00001 0.00000 -0.00001 2.07939 A72 2.09943 -0.00000 0.00000 -0.00001 -0.00000 2.09942 A73 3.14188 0.00000 -0.00004 0.00002 -0.00002 3.14186 A74 3.14125 0.00000 -0.00008 0.00003 -0.00005 3.14120 D1 -0.00576 -0.00000 -0.00001 0.00005 0.00004 -0.00572 D2 3.08078 -0.00000 -0.00009 0.00004 -0.00005 3.08072 D3 0.00198 0.00000 0.00003 -0.00004 -0.00001 0.00196 D4 3.13710 0.00000 0.00016 -0.00001 0.00015 3.13725 D5 -2.84983 0.00001 -0.00050 0.00031 -0.00019 -2.85002 D6 -0.76986 0.00001 -0.00049 0.00035 -0.00014 -0.77000 D7 1.31407 -0.00000 -0.00061 0.00027 -0.00033 1.31373 D8 0.00320 0.00000 -0.00002 0.00001 -0.00001 0.00319 D9 3.13680 0.00000 0.00003 -0.00002 0.00001 3.13681 D10 -0.01136 -0.00000 0.00002 0.00001 0.00003 -0.01133 D11 3.13334 -0.00000 0.00001 -0.00003 -0.00002 3.13332 D12 -0.01285 0.00000 -0.00001 0.00003 0.00003 -0.01283 D13 -3.04050 -0.00000 -0.00016 -0.00006 -0.00022 -3.04072 D14 0.00597 -0.00000 0.00002 -0.00003 -0.00001 0.00596 D15 -3.12778 -0.00000 -0.00003 -0.00000 -0.00003 -3.12781 D16 0.01604 -0.00000 -0.00001 -0.00003 -0.00004 0.01600 D17 -3.12849 0.00000 0.00000 0.00001 0.00001 -3.12849 D18 3.03132 0.00000 0.00016 0.00007 0.00023 3.03155 D19 -0.11322 0.00000 0.00017 0.00011 0.00028 -0.11294 D20 1.75912 0.00000 0.00017 0.00003 0.00020 1.75932 D21 -0.34837 -0.00000 0.00020 0.00002 0.00022 -0.34815 D22 -2.44107 0.00000 0.00018 0.00005 0.00023 -2.44084 D23 -1.24413 0.00000 -0.00001 -0.00008 -0.00009 -1.24422 D24 2.93157 -0.00000 0.00002 -0.00009 -0.00007 2.93149 D25 0.83887 0.00000 -0.00000 -0.00006 -0.00007 0.83880 D26 0.00807 0.00000 -0.00002 -0.00004 -0.00005 0.00801 D27 -3.08107 0.00000 0.00007 -0.00003 0.00004 -3.08104 D28 -0.00664 0.00000 0.00004 0.00000 0.00004 -0.00660 D29 -3.13873 -0.00000 -0.00002 0.00000 -0.00001 -3.13874 D30 1.21157 -0.00000 0.00003 -0.00002 0.00001 1.21158 D31 -0.89056 -0.00000 0.00007 -0.00005 0.00001 -0.89055 D32 -2.94742 0.00000 0.00008 -0.00002 0.00006 -2.94736 D33 -2.99360 -0.00000 0.00001 -0.00004 -0.00003 -2.99363 D34 1.18745 -0.00000 0.00005 -0.00007 -0.00003 1.18743 D35 -0.86940 -0.00000 0.00006 -0.00004 0.00002 -0.86939 D36 -0.88907 -0.00000 0.00001 -0.00003 -0.00002 -0.88910 D37 -2.99120 -0.00000 0.00004 -0.00006 -0.00002 -2.99123 D38 1.23513 0.00000 0.00005 -0.00003 0.00002 1.23515 D39 -0.06903 0.00000 0.00005 0.00009 0.00013 -0.06890 D40 -3.12366 0.00000 0.00010 0.00004 0.00014 -3.12352 D41 1.95845 -0.00000 0.00002 0.00010 0.00012 1.95857 D42 -1.09618 -0.00000 0.00007 0.00006 0.00013 -1.09605 D43 -2.21116 0.00001 0.00011 0.00014 0.00025 -2.21092 D44 1.01739 0.00001 0.00016 0.00009 0.00025 1.01765 D45 0.10547 -0.00000 0.00017 -0.00012 0.00005 0.10552 D46 -3.02634 -0.00000 0.00023 -0.00010 0.00012 -3.02621 D47 -1.94458 0.00000 0.00014 -0.00013 0.00001 -1.94457 D48 1.20680 0.00000 0.00019 -0.00011 0.00008 1.20688 D49 2.24465 -0.00000 0.00009 -0.00015 -0.00006 2.24459 D50 -0.88716 -0.00000 0.00014 -0.00013 0.00001 -0.88715 D51 -3.08620 -0.00000 0.00013 -0.00010 0.00003 -3.08617 D52 -0.00550 -0.00000 0.00008 -0.00006 0.00001 -0.00548 D53 -0.02850 -0.00000 0.00008 -0.00005 0.00002 -0.02848 D54 3.05220 0.00000 0.00003 -0.00002 0.00001 3.05221 D55 0.03994 0.00000 -0.00016 0.00013 -0.00003 0.03992 D56 3.13455 0.00000 -0.00020 0.00016 -0.00005 3.13451 D57 -3.01611 0.00000 -0.00011 0.00009 -0.00002 -3.01613 D58 0.07850 0.00000 -0.00015 0.00011 -0.00004 0.07846 D59 3.13617 -0.00000 0.00009 -0.00008 0.00001 3.13619 D60 -0.05212 -0.00000 0.00002 -0.00004 -0.00002 -0.05214 D61 0.05323 -0.00000 0.00015 -0.00011 0.00003 0.05326 D62 -3.13506 -0.00000 0.00007 -0.00007 0.00000 -3.13506 D63 -3.10163 0.00000 -0.00013 0.00013 -0.00001 -3.10163 D64 0.08367 0.00000 -0.00009 0.00011 0.00002 0.08369 D65 0.08737 0.00000 -0.00006 0.00008 0.00003 0.08739 D66 -3.01052 0.00000 -0.00002 0.00007 0.00005 -3.01047 D67 -0.03838 -0.00000 -0.00001 -0.00003 -0.00004 -0.03842 D68 3.05728 -0.00000 -0.00005 -0.00002 -0.00007 3.05722 D69 3.04912 -0.00000 0.00007 -0.00004 0.00003 3.04915 D70 -0.04417 -0.00000 0.00011 -0.00006 0.00005 -0.04413 D71 0.08588 0.00000 0.00027 0.00001 0.00027 0.08616 D72 -3.11525 0.00000 0.00018 -0.00000 0.00017 -3.11508 D73 -3.06535 -0.00000 0.00021 -0.00001 0.00020 -3.06516 D74 0.01670 -0.00000 0.00012 -0.00002 0.00010 0.01680 D75 0.00217 -0.00000 -0.00005 0.00003 -0.00001 0.00216 D76 3.13371 -0.00000 0.00001 0.00003 0.00005 3.13375 D77 -3.13236 -0.00000 -0.00019 -0.00001 -0.00019 -3.13255 D78 -0.00083 -0.00000 -0.00012 -0.00001 -0.00013 -0.00096 D79 -3.08332 -0.00000 -0.00158 -0.00011 -0.00170 -3.08501 D80 0.05918 -0.00000 -0.00153 -0.00011 -0.00165 0.05754 D81 0.06891 -0.00000 -0.00165 -0.00011 -0.00176 0.06715 D82 -3.07178 -0.00000 -0.00160 -0.00011 -0.00171 -3.07349 D83 -3.13850 0.00000 0.00001 0.00000 0.00002 -3.13849 D84 0.00802 -0.00000 -0.00010 -0.00001 -0.00011 0.00791 D85 0.00218 -0.00000 -0.00004 0.00000 -0.00003 0.00215 D86 -3.13448 -0.00000 -0.00015 -0.00001 -0.00016 -3.13464 D87 3.13868 -0.00000 -0.00001 -0.00000 -0.00002 3.13866 D88 -0.00147 0.00000 -0.00003 0.00000 -0.00003 -0.00150 D89 -0.00203 0.00000 0.00004 -0.00000 0.00003 -0.00199 D90 3.14101 0.00000 0.00002 0.00000 0.00002 3.14103 D91 -0.00070 0.00000 0.00001 0.00000 0.00001 -0.00068 D92 -3.14088 -0.00000 -0.00003 -0.00000 -0.00003 -3.14091 D93 3.13607 0.00000 0.00013 0.00001 0.00014 3.13621 D94 -0.00412 0.00000 0.00009 0.00001 0.00009 -0.00402 D95 -0.00097 -0.00000 0.00001 -0.00000 0.00001 -0.00096 D96 3.14098 -0.00000 -0.00001 -0.00000 -0.00001 3.14097 D97 3.13922 0.00000 0.00005 0.00000 0.00005 3.13927 D98 -0.00202 0.00000 0.00003 0.00000 0.00003 -0.00198 D99 0.00112 0.00000 -0.00001 0.00000 -0.00001 0.00111 D100 -3.14124 0.00000 0.00000 0.00000 0.00001 -3.14123 D101 -3.14082 0.00000 0.00001 0.00000 0.00001 -3.14081 D102 0.00000 0.00000 0.00002 0.00000 0.00002 0.00003 D103 0.00039 -0.00000 -0.00001 0.00000 -0.00001 0.00037 D104 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D105 -3.14044 -0.00000 -0.00003 0.00000 -0.00003 -3.14047 D106 -0.00030 -0.00000 -0.00001 -0.00000 -0.00002 -0.00032 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005933 0.000006 NO RMS Displacement 0.000958 0.000004 NO Predicted change in Energy=-2.147992D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232564 5.343806 7.762113 2 9 0 -0.192941 7.365483 1.410094 3 9 0 2.991185 10.101172 4.849697 4 8 0 2.753690 5.899366 5.089336 5 1 0 1.810379 5.708573 5.018376 6 7 0 4.877657 6.223684 1.534105 7 7 0 4.822538 8.231607 2.565406 8 7 0 4.702901 7.229898 3.464595 9 7 0 1.899804 7.716701 8.766886 10 7 0 -0.129889 9.169470 15.926756 11 6 0 4.928339 7.575845 1.428111 12 6 0 4.726139 6.044883 2.830824 13 6 0 4.436514 7.513541 4.849993 14 6 0 2.940596 7.292319 5.172540 15 6 0 2.057222 8.057536 4.145637 16 6 0 1.276862 7.346790 3.234890 17 6 0 0.555636 8.057599 2.293214 18 6 0 0.539342 9.449253 2.269076 19 6 0 1.345213 10.155927 3.145364 20 6 0 2.095806 9.443258 4.036493 21 6 0 2.585942 7.820996 6.499998 22 6 0 2.229976 7.104930 7.620924 23 6 0 1.794713 5.502586 9.373730 24 6 0 1.659849 6.847950 9.749285 25 6 0 1.278790 7.323772 11.084301 26 6 0 1.086996 6.438525 12.148013 27 6 0 0.724604 6.909149 13.396231 28 6 0 0.549967 8.281368 13.594058 29 6 0 0.741443 9.175638 12.536415 30 6 0 1.103283 8.695011 11.293110 31 6 0 0.174882 8.771457 14.881817 32 1 0 5.053334 8.090309 0.489862 33 1 0 4.633391 5.107865 3.351428 34 1 0 1.258365 6.268171 3.202894 35 1 0 -0.145938 9.935631 1.581124 36 1 0 2.594060 8.895042 6.619338 37 1 0 1.645760 4.628567 9.985936 38 1 0 1.222714 5.375389 12.013757 39 1 0 0.577815 6.222147 14.216273 40 1 0 0.605591 10.235339 12.694401 41 1 0 1.252983 9.375768 10.468591 42 1 0 4.714997 8.544147 5.033539 43 1 0 5.021928 6.849536 5.482470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093546 0.000000 3 F 5.629405 5.427109 0.000000 4 O 2.779200 4.936492 4.215329 0.000000 5 H 2.799890 4.447284 4.551668 0.965025 0.000000 6 N 6.823400 5.199043 5.439378 4.154044 4.670512 7 N 6.484837 5.219189 3.473775 4.011196 4.632047 8 N 5.303637 5.311179 3.618382 2.865226 3.618750 9 N 2.598255 7.656718 4.713935 4.190012 4.253458 10 N 9.320852 14.628459 11.546013 11.681536 11.607550 11 C 7.236627 5.125629 4.673017 4.576488 5.108657 12 C 5.570191 5.287702 4.851741 3.002100 3.660621 13 C 4.248010 5.769460 2.963918 2.344086 3.191058 14 C 3.317213 4.896979 2.827798 1.407897 1.951771 15 C 4.524818 3.609066 2.354662 2.456285 2.517982 16 C 5.041929 2.343192 3.623965 2.777594 2.479761 17 C 6.331319 1.348812 4.079668 4.160253 3.810355 18 C 7.063649 2.369849 3.618858 5.045681 4.813197 19 C 6.727426 3.628176 2.370014 4.886834 4.848042 20 C 5.541159 4.056289 1.376900 3.755057 3.872135 21 C 2.802549 5.816940 2.843751 2.389721 2.694259 22 C 1.766776 6.671793 4.151699 2.852472 2.983141 23 C 1.677568 8.416688 6.560900 4.408299 4.360250 24 C 2.557206 8.558199 6.030081 4.879695 4.868505 25 C 3.983325 9.785602 7.036799 6.335918 6.299753 26 C 4.663352 10.853589 8.384887 7.272790 7.203321 27 C 6.038835 12.029863 9.400513 8.610537 8.532804 28 C 6.743292 12.240904 9.259324 9.102781 9.041584 29 C 6.300821 11.311267 8.062481 8.381055 8.347699 30 C 4.997378 10.055935 6.859959 7.001877 6.985061 31 C 8.165355 13.549884 10.504434 10.525770 10.456747 32 H 8.269562 5.375463 5.225341 5.589611 6.057794 33 H 5.027303 5.670899 5.465781 2.679566 3.333011 34 H 4.752892 2.554313 4.517357 2.435298 1.978343 35 H 8.058955 2.576261 4.533488 6.083324 5.788773 36 H 3.748051 6.102716 2.178093 3.367560 3.651139 37 H 2.408588 9.187851 7.624994 5.178720 5.086273 38 H 4.370042 10.881278 8.762663 7.110980 7.027924 39 H 6.720555 12.880198 10.421322 9.388269 9.294315 40 H 7.134536 11.670875 8.200515 9.013989 8.992468 41 H 4.953920 9.390863 5.926173 6.578288 6.592712 42 H 4.883622 6.213409 2.330161 3.293129 4.059251 43 H 3.904426 6.636663 3.885545 2.490438 3.439655 6 7 8 9 10 6 N 0.000000 7 N 2.257958 0.000000 8 N 2.183987 1.351397 0.000000 9 N 7.963029 6.875017 6.017360 0.000000 10 N 15.521004 14.280469 13.506415 7.582475 0.000000 11 C 1.357255 1.317064 2.077924 7.940370 15.438135 12 C 1.317728 2.204881 1.344049 6.783803 14.312494 13 C 3.585171 2.425689 1.439007 4.670998 12.094992 14 C 4.258215 3.349793 2.454932 3.765989 11.340403 15 C 4.258869 3.189734 2.854544 4.636475 12.033895 16 C 4.137604 3.715229 3.435721 5.579236 12.899014 17 C 4.755981 4.279114 4.388283 6.620531 13.695973 18 C 5.455772 4.462761 4.867240 6.861059 13.676929 19 C 5.526016 4.016360 4.465157 6.152959 12.903992 20 C 4.936223 3.326749 3.467416 5.039448 12.099877 21 C 5.697671 4.544444 3.747610 2.370748 9.902419 22 C 6.695982 5.792153 4.837980 1.340339 8.877958 23 C 8.454836 7.935273 6.808747 2.298175 7.751921 24 C 8.844952 7.970271 6.993095 1.333197 6.837673 25 C 10.264905 9.271131 8.354236 2.431144 5.370322 26 C 11.272547 10.440104 9.439427 3.704917 4.818482 27 C 12.586808 11.655416 10.703603 4.843972 3.498967 28 C 12.977112 11.827447 10.998112 5.044056 2.586969 29 C 12.119122 10.815154 10.088457 4.204717 3.500524 30 C 10.751350 9.498442 8.740105 2.823710 4.818351 31 C 14.379452 13.175208 12.378704 6.440516 1.158964 32 H 2.146065 2.093112 3.116432 8.865296 16.319562 33 H 2.146481 3.226665 2.126185 6.603462 14.047219 34 H 3.985739 4.118834 3.585838 5.785127 13.124079 35 H 6.246381 5.343993 5.863420 7.793837 14.366086 36 H 6.181469 4.673395 4.143949 2.546064 9.701714 37 H 9.188200 8.839575 7.657737 3.329744 7.685446 38 H 11.131097 10.506571 9.414833 4.059847 5.615706 39 H 13.391267 12.561780 11.559865 5.803203 3.480418 40 H 12.605401 11.153212 10.536126 4.841890 3.482115 41 H 10.143911 8.747066 8.097077 2.463063 5.634400 42 H 4.202029 2.490166 2.046700 4.748458 11.938431 43 H 4.000261 3.234059 2.078045 4.613786 11.874613 11 12 13 14 15 11 C 0.000000 12 C 2.086224 0.000000 13 C 3.457607 2.513540 0.000000 14 C 4.248794 3.198107 1.546204 0.000000 15 C 3.982497 3.592022 2.540291 1.555776 0.000000 16 C 4.080466 3.708874 3.552431 2.554499 1.394124 17 C 4.483416 4.661881 4.679137 3.816307 2.384581 18 C 4.845634 5.425362 5.059255 4.341484 2.786093 19 C 4.737570 5.332005 4.409547 3.854211 2.431203 20 C 4.279501 4.463322 3.140780 2.575036 1.390548 21 C 5.592044 4.604113 2.498332 1.472217 2.424564 22 C 6.771547 5.504506 3.565646 2.556302 3.607620 23 C 8.789247 7.190060 5.611350 4.708098 5.824916 24 C 8.969660 7.610004 5.670621 4.773298 5.746467 25 C 10.325926 9.035466 6.990982 6.140970 7.020643 26 C 11.444025 10.010411 8.101606 7.267876 8.221956 27 C 12.702431 11.330801 9.337117 8.525640 9.416377 28 C 12.949060 11.759655 9.599661 8.809955 9.570506 29 C 11.978475 10.948878 8.688913 7.912637 8.566597 30 C 10.639632 9.579068 7.349834 6.542526 7.238974 31 C 14.318765 13.167178 10.971844 10.203288 10.923298 32 H 1.077316 3.125849 4.441157 5.198839 4.726781 33 H 3.142779 1.075933 2.841079 3.309658 3.995995 34 H 4.281188 3.494817 3.790054 2.785370 2.174572 35 H 5.598240 6.358994 6.127878 5.423289 3.867542 36 H 5.842771 5.198269 2.904094 2.186786 2.666235 37 H 9.627988 7.917722 6.518382 5.651634 6.785001 38 H 11.429329 9.851318 8.137550 7.309445 8.354498 39 H 13.575590 12.118930 10.211977 9.408354 10.342873 40 H 12.356713 11.481681 9.144337 8.407855 8.940438 41 H 9.923620 9.027353 6.720968 5.936073 6.508785 42 H 3.739283 3.331426 1.083232 2.175981 2.844104 43 H 4.119965 2.786787 1.087952 2.150362 3.469276 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428391 1.391959 0.000000 19 C 2.811395 2.398453 1.384449 0.000000 20 C 2.389229 2.707618 2.355075 1.365796 0.000000 21 C 3.549576 4.677087 4.973981 4.271402 2.990120 22 C 4.494910 5.665287 6.082464 5.488354 4.281813 23 C 6.430755 7.628702 8.223639 7.787694 6.641208 24 C 6.544682 7.633841 7.998490 7.392799 6.289807 25 C 7.849444 8.851251 9.097947 8.429248 7.404818 26 C 8.961292 10.001040 10.342041 9.743379 8.708781 27 C 10.185743 11.163533 11.414904 10.770654 9.793191 28 C 10.426609 11.303060 11.385047 10.645261 9.751238 29 C 9.494721 10.305712 10.272973 9.461361 8.611306 30 C 8.172070 9.039044 9.073042 8.281217 7.362300 31 C 11.785369 12.614574 12.636197 11.875637 11.034596 32 H 4.727552 4.845868 5.038696 5.006859 4.812072 33 H 4.036416 5.142842 6.064682 6.028060 5.069939 34 H 1.079252 2.126828 3.392387 3.889152 3.387827 35 H 3.385469 2.127507 1.086025 2.172306 3.361055 36 H 3.947984 4.855083 4.842912 3.901018 2.686984 37 H 7.287074 8.492620 9.165867 8.799743 7.666790 38 H 8.997658 10.105849 10.584052 10.075561 8.997031 39 H 11.060934 12.063528 12.375428 11.774063 10.784608 40 H 9.913459 10.626840 10.455129 9.577967 8.820856 41 H 7.512905 8.310274 8.230840 7.365243 6.487433 42 H 4.060736 5.004637 5.088965 4.185508 2.943240 43 H 4.395953 5.619478 6.097377 5.469234 4.168984 21 22 23 24 25 21 C 0.000000 22 C 1.376931 0.000000 23 C 3.776163 2.414392 0.000000 24 C 3.516011 2.218334 1.403294 0.000000 25 C 4.792881 3.598281 2.551264 1.467610 0.000000 26 C 6.004843 4.716464 3.012224 2.499937 1.397115 27 C 7.200978 5.971486 4.393639 3.765454 2.413308 28 C 7.394784 6.315439 5.204055 4.250742 2.783353 29 C 6.455662 5.537655 4.960168 3.745624 2.413874 30 C 5.092750 4.157252 3.788624 2.470788 1.398106 31 C 8.773339 7.727955 6.606693 5.678722 4.211358 32 H 6.502483 7.732682 9.810099 9.939624 11.272839 33 H 4.633208 5.290866 6.669484 7.266528 8.715556 34 H 3.878739 4.600345 6.241234 6.584267 7.951809 35 H 6.010838 7.080750 9.172934 8.917035 9.958013 36 H 1.080686 2.083323 4.442341 3.854855 4.912710 37 H 4.819473 3.473754 1.077448 2.232009 2.933462 38 H 6.183925 4.827304 2.704275 2.736303 2.159451 39 H 8.132023 6.856207 5.044684 4.638578 3.393257 40 H 6.936965 6.178856 5.902527 4.610810 3.394532 41 H 4.465852 3.770999 4.061248 2.659475 2.142534 42 H 2.684460 3.865390 6.051149 5.869350 7.064598 43 H 2.813028 3.526076 5.231739 5.432246 6.753998 26 27 28 29 30 26 C 0.000000 27 C 1.382340 0.000000 28 C 2.403231 1.397361 0.000000 29 C 2.786046 2.424158 1.398210 0.000000 30 C 2.413059 2.784927 2.402420 1.381210 0.000000 31 C 3.707857 2.444862 1.428005 2.446479 3.707640 32 H 12.424682 13.664092 13.857734 12.840942 11.518626 33 H 9.577446 10.928006 11.474186 10.773023 9.402105 34 H 8.948382 10.227408 10.608066 9.789545 8.447792 35 H 11.198617 12.227600 12.146253 11.017416 9.870277 36 H 6.234739 7.305130 7.293945 6.206668 4.909844 37 H 2.874499 4.204723 5.249977 5.291370 4.305688 38 H 1.080140 2.124092 3.375597 3.866094 3.399042 39 H 2.140978 1.079809 2.151353 3.401736 3.864720 40 H 3.866017 3.401510 2.151854 1.079991 2.141011 41 H 3.387537 3.864514 3.385334 2.139538 1.079663 42 H 8.259042 9.409095 9.523603 8.513581 7.228379 43 H 7.751263 9.005452 9.372643 8.572715 7.247420 31 32 33 34 35 31 C 0.000000 32 H 15.211562 0.000000 33 H 12.893800 4.154501 0.000000 34 H 11.993231 5.008246 3.571998 0.000000 35 H 13.355398 5.623922 7.020205 4.248820 0.000000 36 H 8.610241 6.653278 5.401927 4.511831 5.828723 37 H 6.580020 10.666333 7.291939 6.989137 10.100297 38 H 4.566946 12.443657 9.313443 8.856050 11.467731 39 H 2.665386 14.557976 11.650502 11.034481 13.189419 40 H 2.667067 13.165651 11.393213 10.307921 11.142691 41 H 4.583018 10.755004 8.960813 7.902375 9.014295 42 H 10.846791 4.578804 3.826773 4.525442 6.122425 43 H 10.748738 5.144574 2.779517 4.438340 7.172958 36 37 38 39 40 36 H 0.000000 37 H 5.516890 0.000000 38 H 6.585461 2.201992 0.000000 39 H 8.301990 4.644971 2.446216 0.000000 40 H 6.531218 6.312973 4.946032 4.292152 0.000000 41 H 4.104429 4.787813 4.288530 4.944320 2.472288 42 H 2.671377 7.019845 8.423806 10.335887 8.856419 43 H 3.372107 6.050820 7.698366 9.819525 9.109317 41 42 43 41 H 0.000000 42 H 6.497455 0.000000 43 H 6.741528 1.779734 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356528 0.0584207 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0661702884 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0309778816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.001548 -0.000819 0.000448 Rot= 1.000000 0.000014 -0.000004 -0.000056 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2137 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3049 2902. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603737 A.U. after 7 cycles NFock= 7 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 -0.000011690 0.000006147 0.000010143 2 9 0.000000083 -0.000001201 -0.000003536 3 9 -0.000000959 -0.000006075 -0.000004935 4 8 -0.000006634 -0.000013647 0.000008318 5 1 0.000004121 0.000002311 -0.000006245 6 7 0.000002114 0.000003729 -0.000016022 7 7 0.000000870 -0.000012457 -0.000003505 8 7 -0.000000649 -0.000012102 -0.000009693 9 7 0.000001232 0.000001856 -0.000012921 10 7 0.000005660 0.000001012 0.000002462 11 6 -0.000003693 0.000011255 -0.000011452 12 6 -0.000003759 0.000009387 0.000024415 13 6 -0.000018562 -0.000002492 0.000010609 14 6 0.000003468 0.000020025 0.000001588 15 6 0.000009386 -0.000016527 0.000016592 16 6 0.000000459 0.000013046 -0.000002895 17 6 -0.000007143 0.000007156 -0.000005235 18 6 0.000004180 -0.000006211 0.000005225 19 6 0.000000039 0.000007532 0.000006683 20 6 0.000002154 0.000010595 -0.000003299 21 6 0.000000524 -0.000007714 -0.000017162 22 6 0.000002362 -0.000005871 0.000010014 23 6 0.000011815 0.000002577 -0.000016374 24 6 -0.000010712 -0.000004784 0.000019410 25 6 0.000002330 0.000007034 -0.000002436 26 6 0.000002271 -0.000003920 -0.000009549 27 6 -0.000000919 0.000007068 0.000008804 28 6 0.000006327 -0.000006043 -0.000004992 29 6 0.000000679 0.000004537 0.000006670 30 6 0.000006551 -0.000010460 -0.000004986 31 6 -0.000001948 -0.000002788 0.000002557 32 1 -0.000001194 -0.000001107 -0.000003757 33 1 -0.000003906 -0.000000545 0.000001578 34 1 -0.000005680 -0.000000094 0.000001221 35 1 -0.000005159 0.000001416 0.000001553 36 1 0.000001240 0.000002987 0.000003106 37 1 0.000000359 -0.000003670 -0.000000811 38 1 -0.000000615 -0.000000884 -0.000000450 39 1 0.000001744 -0.000001021 -0.000000482 40 1 0.000003779 -0.000001572 0.000000716 41 1 0.000001725 0.000001338 0.000000894 42 1 0.000006871 0.000000011 -0.000000993 43 1 0.000000882 0.000000165 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024415 RMS 0.000007374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022029 RMS 0.000003896 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.04D-08 DEPred=-2.15D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 3.58D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00098 0.00438 0.00592 0.00994 0.01125 Eigenvalues --- 0.01262 0.01551 0.01583 0.01697 0.01839 Eigenvalues --- 0.01851 0.01907 0.01998 0.02075 0.02118 Eigenvalues --- 0.02124 0.02182 0.02182 0.02188 0.02223 Eigenvalues --- 0.02225 0.02230 0.02253 0.02258 0.02267 Eigenvalues --- 0.02292 0.02343 0.02395 0.02440 0.02505 Eigenvalues --- 0.02538 0.02574 0.02601 0.03614 0.05193 Eigenvalues --- 0.05488 0.05586 0.06145 0.06697 0.07607 Eigenvalues --- 0.07865 0.08389 0.09327 0.12031 0.12749 Eigenvalues --- 0.15812 0.15878 0.15954 0.15998 0.16001 Eigenvalues --- 0.16005 0.16007 0.16040 0.16087 0.16144 Eigenvalues --- 0.16355 0.16449 0.19777 0.21989 0.22042 Eigenvalues --- 0.22940 0.23000 0.23388 0.23680 0.23795 Eigenvalues --- 0.23912 0.24051 0.24960 0.24980 0.25032 Eigenvalues --- 0.25172 0.25347 0.25865 0.25881 0.27136 Eigenvalues --- 0.28252 0.28397 0.32550 0.33875 0.34885 Eigenvalues --- 0.35044 0.35269 0.35484 0.35760 0.35808 Eigenvalues --- 0.35878 0.35922 0.35950 0.36080 0.36195 Eigenvalues --- 0.36326 0.36432 0.36974 0.37751 0.40215 Eigenvalues --- 0.41278 0.41629 0.42230 0.42536 0.42960 Eigenvalues --- 0.43865 0.45278 0.46037 0.46179 0.46817 Eigenvalues --- 0.47208 0.47258 0.47446 0.48045 0.49493 Eigenvalues --- 0.50428 0.50970 0.52308 0.52521 0.54045 Eigenvalues --- 0.54448 0.54993 0.55875 0.56687 0.57849 Eigenvalues --- 0.61132 0.74263 1.28917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.12442243D-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: 1.85698 -0.85698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091990 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33872 -0.00001 0.00005 -0.00003 0.00003 3.33875 R2 3.17014 -0.00001 0.00000 -0.00003 -0.00003 3.17012 R3 2.54888 0.00000 -0.00002 0.00001 -0.00001 2.54887 R4 2.60196 -0.00001 0.00004 -0.00001 0.00003 2.60199 R5 1.82363 -0.00001 -0.00001 -0.00000 -0.00001 1.82362 R6 2.66054 0.00001 0.00003 0.00002 0.00005 2.66059 R7 2.56484 0.00000 0.00001 0.00000 0.00001 2.56485 R8 2.49015 0.00002 -0.00002 0.00002 0.00001 2.49015 R9 2.55377 0.00001 -0.00000 0.00000 -0.00000 2.55377 R10 2.48889 0.00000 -0.00001 0.00000 -0.00000 2.48889 R11 2.53988 -0.00002 0.00001 -0.00002 -0.00001 2.53987 R12 2.71933 0.00001 -0.00000 0.00002 0.00002 2.71935 R13 2.53287 -0.00000 -0.00004 0.00000 -0.00003 2.53284 R14 2.51938 0.00001 0.00001 0.00000 0.00001 2.51939 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03583 0.00000 -0.00000 0.00000 -0.00000 2.03583 R17 2.03322 0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92190 -0.00001 -0.00007 0.00000 -0.00007 2.92184 R19 2.04701 0.00000 -0.00001 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.93999 -0.00001 -0.00001 -0.00003 -0.00003 2.93996 R22 2.78209 -0.00001 0.00003 -0.00002 0.00001 2.78210 R23 2.63451 0.00000 -0.00000 0.00000 -0.00000 2.63451 R24 2.62776 0.00001 0.00002 0.00001 0.00003 2.62778 R25 2.61314 0.00000 -0.00001 0.00000 -0.00000 2.61313 R26 2.03949 0.00000 -0.00000 0.00000 0.00000 2.03949 R27 2.63042 -0.00001 0.00002 -0.00001 0.00001 2.63043 R28 2.61623 0.00000 -0.00001 0.00001 0.00000 2.61623 R29 2.05229 0.00000 -0.00000 0.00000 0.00000 2.05229 R30 2.58098 -0.00000 -0.00003 0.00000 -0.00002 2.58096 R31 2.60202 0.00000 0.00001 -0.00000 0.00000 2.60202 R32 2.04220 0.00000 -0.00000 0.00001 0.00000 2.04220 R33 2.65184 0.00000 -0.00001 0.00001 -0.00000 2.65184 R34 2.03608 0.00000 -0.00000 0.00000 0.00000 2.03608 R35 2.77338 -0.00001 0.00001 -0.00001 -0.00000 2.77338 R36 2.64016 -0.00000 -0.00000 -0.00000 -0.00001 2.64016 R37 2.64204 -0.00001 0.00001 -0.00001 0.00000 2.64204 R38 2.61224 0.00001 0.00000 0.00001 0.00001 2.61225 R39 2.04117 0.00000 -0.00001 0.00000 -0.00001 2.04116 R40 2.64063 -0.00000 0.00000 -0.00001 -0.00000 2.64063 R41 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 0.00000 2.64224 R43 2.69854 0.00000 -0.00001 0.00001 -0.00001 2.69853 R44 2.61011 0.00001 -0.00001 0.00001 0.00000 2.61011 R45 2.04089 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 -0.00000 0.00000 -0.00000 2.04026 A1 1.55284 0.00000 -0.00000 -0.00000 -0.00001 1.55283 A2 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78504 0.00001 -0.00000 0.00002 0.00001 1.78505 A5 1.91585 -0.00000 0.00000 -0.00001 -0.00001 1.91585 A6 2.10699 0.00001 -0.00002 0.00002 -0.00000 2.10699 A7 2.25359 -0.00000 0.00004 -0.00001 0.00003 2.25362 A8 1.95727 -0.00000 0.00003 -0.00001 0.00002 1.95729 A9 2.01041 -0.00001 0.00000 -0.00001 -0.00001 2.01040 A10 2.15088 0.00000 0.00001 -0.00000 0.00000 2.15088 A11 2.12186 0.00001 -0.00001 0.00002 0.00001 2.12187 A12 1.92450 0.00000 -0.00000 0.00001 0.00001 1.92451 A13 2.21960 0.00000 0.00001 0.00000 0.00001 2.21961 A14 2.13909 -0.00000 -0.00001 -0.00001 -0.00002 2.13907 A15 1.93022 -0.00000 -0.00001 -0.00000 -0.00001 1.93020 A16 1.87871 -0.00000 -0.00002 -0.00000 -0.00003 1.87869 A17 1.91748 -0.00000 0.00002 -0.00001 0.00001 1.91749 A18 1.92783 0.00001 0.00001 0.00003 0.00004 1.92787 A19 1.88809 0.00000 0.00001 0.00001 0.00002 1.88811 A20 1.92179 -0.00000 -0.00001 -0.00002 -0.00003 1.92177 A21 1.83140 -0.00000 -0.00003 0.00001 -0.00002 1.83138 A22 1.95223 0.00000 -0.00001 0.00001 0.00000 1.95223 A23 1.95692 -0.00000 -0.00001 -0.00003 -0.00004 1.95688 A24 1.91907 0.00000 0.00006 0.00001 0.00007 1.91914 A25 1.94957 0.00000 0.00012 -0.00001 0.00012 1.94969 A26 1.85641 -0.00001 -0.00012 0.00000 -0.00012 1.85629 A27 2.09240 0.00001 0.00001 0.00002 0.00004 2.09244 A28 2.12492 -0.00000 0.00000 0.00000 0.00000 2.12493 A29 2.06270 -0.00001 -0.00001 -0.00002 -0.00004 2.06266 A30 2.06548 0.00001 0.00001 0.00001 0.00002 2.06550 A31 2.13943 -0.00000 -0.00004 0.00001 -0.00003 2.13940 A32 2.07670 -0.00000 0.00003 -0.00002 0.00001 2.07671 A33 2.06186 -0.00000 0.00001 -0.00001 0.00000 2.06187 A34 2.08882 0.00000 0.00000 0.00001 0.00002 2.08884 A35 2.13156 -0.00000 -0.00001 -0.00001 -0.00002 2.13154 A36 2.08580 0.00000 0.00001 0.00001 0.00002 2.08582 A37 2.05570 -0.00000 -0.00003 -0.00001 -0.00004 2.05566 A38 2.14081 0.00000 0.00001 0.00000 0.00001 2.14083 A39 2.05615 -0.00000 -0.00002 -0.00002 -0.00003 2.05612 A40 2.03516 -0.00001 -0.00001 -0.00001 -0.00003 2.03513 A41 2.08678 0.00000 -0.00001 -0.00000 -0.00001 2.08677 A42 2.16030 0.00000 0.00002 0.00001 0.00004 2.16034 A43 2.22630 0.00000 0.00002 -0.00001 0.00001 2.22631 A44 2.04278 0.00000 -0.00004 0.00002 -0.00002 2.04277 A45 2.01406 -0.00000 0.00002 -0.00001 0.00001 2.01407 A46 1.96818 0.00000 -0.00002 0.00001 -0.00001 1.96817 A47 2.19328 0.00000 -0.00002 -0.00000 -0.00002 2.19326 A48 2.12039 -0.00000 0.00004 -0.00001 0.00003 2.12042 A49 1.95296 0.00000 0.00001 0.00001 0.00002 1.95298 A50 2.10037 -0.00000 -0.00004 -0.00001 -0.00005 2.10032 A51 2.22983 0.00000 0.00003 -0.00000 0.00003 2.22987 A52 1.99350 -0.00001 -0.00001 -0.00001 -0.00003 1.99347 A53 2.10106 0.00000 -0.00001 0.00000 -0.00001 2.10105 A54 2.18858 0.00001 0.00003 0.00001 0.00004 2.18862 A55 2.12092 -0.00000 0.00003 -0.00001 0.00001 2.12093 A56 2.07880 0.00000 -0.00001 0.00001 -0.00000 2.07880 A57 2.08347 0.00000 -0.00001 0.00001 -0.00001 2.08346 A58 2.10338 -0.00000 0.00001 -0.00000 0.00000 2.10338 A59 2.10804 0.00000 0.00002 -0.00000 0.00002 2.10806 A60 2.07176 0.00000 -0.00003 0.00000 -0.00002 2.07174 A61 2.08855 -0.00000 0.00000 -0.00000 0.00000 2.08855 A62 2.09992 -0.00000 -0.00000 -0.00000 -0.00001 2.09992 A63 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 -0.00001 0.00001 -0.00000 2.09887 A65 2.09153 -0.00000 -0.00000 -0.00000 -0.00001 2.09153 A66 2.09278 -0.00000 0.00001 -0.00000 0.00001 2.09279 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09403 0.00000 -0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00001 -0.00000 0.00001 2.10438 A71 2.07939 0.00000 -0.00001 0.00001 0.00000 2.07939 A72 2.09942 -0.00000 -0.00000 -0.00001 -0.00001 2.09942 A73 3.14186 0.00000 -0.00002 0.00002 0.00000 3.14186 A74 3.14120 0.00000 -0.00004 0.00003 -0.00001 3.14119 D1 -0.00572 -0.00000 0.00003 -0.00013 -0.00010 -0.00582 D2 3.08072 -0.00000 -0.00005 -0.00002 -0.00007 3.08066 D3 0.00196 0.00000 -0.00001 0.00013 0.00012 0.00209 D4 3.13725 0.00000 0.00013 0.00004 0.00017 3.13743 D5 -2.85002 0.00000 -0.00016 0.00024 0.00007 -2.84994 D6 -0.77000 0.00001 -0.00012 0.00026 0.00015 -0.76985 D7 1.31373 0.00000 -0.00029 0.00025 -0.00003 1.31370 D8 0.00319 0.00000 -0.00001 -0.00006 -0.00007 0.00312 D9 3.13681 -0.00000 0.00001 0.00001 0.00002 3.13683 D10 -0.01133 -0.00000 0.00003 0.00002 0.00005 -0.01129 D11 3.13332 -0.00000 -0.00002 0.00001 -0.00000 3.13331 D12 -0.01283 0.00000 0.00002 -0.00005 -0.00003 -0.01286 D13 -3.04072 0.00000 -0.00019 -0.00002 -0.00021 -3.04093 D14 0.00596 -0.00000 -0.00001 0.00007 0.00006 0.00602 D15 -3.12781 0.00000 -0.00003 0.00000 -0.00003 -3.12783 D16 0.01600 0.00000 -0.00003 0.00002 -0.00001 0.01599 D17 -3.12849 0.00000 0.00001 0.00003 0.00003 -3.12845 D18 3.03155 0.00000 0.00020 -0.00001 0.00019 3.03173 D19 -0.11294 0.00000 0.00024 -0.00001 0.00023 -0.11271 D20 1.75932 0.00000 0.00017 -0.00005 0.00013 1.75945 D21 -0.34815 -0.00000 0.00019 -0.00008 0.00011 -0.34804 D22 -2.44084 0.00000 0.00020 -0.00005 0.00015 -2.44070 D23 -1.24422 0.00000 -0.00008 -0.00001 -0.00009 -1.24431 D24 2.93149 -0.00000 -0.00006 -0.00005 -0.00011 2.93138 D25 0.83880 0.00000 -0.00006 -0.00001 -0.00007 0.83873 D26 0.00801 0.00000 -0.00004 0.00009 0.00005 0.00806 D27 -3.08104 -0.00000 0.00003 -0.00001 0.00002 -3.08102 D28 -0.00660 0.00000 0.00004 0.00001 0.00005 -0.00655 D29 -3.13874 -0.00000 -0.00001 -0.00004 -0.00005 -3.13879 D30 1.21158 -0.00000 0.00001 0.00001 0.00002 1.21160 D31 -0.89055 -0.00000 0.00001 -0.00002 -0.00001 -0.89056 D32 -2.94736 0.00000 0.00005 -0.00003 0.00002 -2.94734 D33 -2.99363 0.00000 -0.00002 0.00002 -0.00000 -2.99363 D34 1.18743 -0.00000 -0.00002 -0.00001 -0.00003 1.18739 D35 -0.86939 0.00000 0.00002 -0.00001 0.00000 -0.86939 D36 -0.88910 0.00000 -0.00002 0.00002 0.00000 -0.88910 D37 -2.99123 -0.00000 -0.00002 -0.00001 -0.00003 -2.99125 D38 1.23515 0.00000 0.00002 -0.00001 0.00000 1.23515 D39 -0.06890 -0.00000 0.00011 -0.00004 0.00008 -0.06882 D40 -3.12352 -0.00000 0.00012 -0.00010 0.00002 -3.12350 D41 1.95857 -0.00000 0.00010 -0.00001 0.00010 1.95867 D42 -1.09605 -0.00000 0.00011 -0.00007 0.00004 -1.09601 D43 -2.21092 0.00000 0.00021 -0.00000 0.00021 -2.21071 D44 1.01765 0.00000 0.00022 -0.00007 0.00015 1.01780 D45 0.10552 -0.00000 0.00004 -0.00014 -0.00010 0.10543 D46 -3.02621 -0.00000 0.00011 -0.00013 -0.00002 -3.02623 D47 -1.94457 -0.00000 0.00001 -0.00013 -0.00012 -1.94469 D48 1.20688 -0.00000 0.00007 -0.00012 -0.00005 1.20683 D49 2.24459 -0.00000 -0.00006 -0.00014 -0.00019 2.24439 D50 -0.88715 -0.00000 0.00001 -0.00013 -0.00012 -0.88727 D51 -3.08617 -0.00000 0.00003 -0.00009 -0.00006 -3.08623 D52 -0.00548 -0.00000 0.00001 -0.00004 -0.00003 -0.00551 D53 -0.02848 -0.00000 0.00002 -0.00002 -0.00000 -0.02848 D54 3.05221 0.00000 0.00001 0.00002 0.00003 3.05224 D55 0.03992 0.00000 -0.00002 0.00013 0.00011 0.04002 D56 3.13451 0.00001 -0.00004 0.00016 0.00012 3.13463 D57 -3.01613 0.00000 -0.00002 0.00006 0.00005 -3.01608 D58 0.07846 0.00000 -0.00003 0.00010 0.00007 0.07853 D59 3.13619 -0.00000 0.00001 -0.00002 -0.00001 3.13617 D60 -0.05214 -0.00000 -0.00001 -0.00006 -0.00007 -0.05221 D61 0.05326 -0.00000 0.00003 -0.00007 -0.00004 0.05322 D62 -3.13506 -0.00000 0.00000 -0.00010 -0.00010 -3.13516 D63 -3.10163 0.00000 -0.00000 0.00004 0.00003 -3.10160 D64 0.08369 0.00000 0.00002 0.00007 0.00008 0.08377 D65 0.08739 0.00000 0.00002 0.00007 0.00009 0.08748 D66 -3.01047 0.00000 0.00004 0.00010 0.00014 -3.01033 D67 -0.03842 -0.00000 -0.00003 0.00000 -0.00003 -0.03845 D68 3.05722 -0.00000 -0.00006 -0.00003 -0.00009 3.05713 D69 3.04915 -0.00000 0.00002 -0.00005 -0.00003 3.04912 D70 -0.04413 -0.00000 0.00004 -0.00009 -0.00005 -0.04417 D71 0.08616 -0.00000 0.00023 -0.00013 0.00010 0.08626 D72 -3.11508 -0.00000 0.00015 -0.00001 0.00014 -3.11494 D73 -3.06516 -0.00000 0.00017 -0.00014 0.00003 -3.06512 D74 0.01680 -0.00000 0.00009 -0.00002 0.00007 0.01686 D75 0.00216 -0.00000 -0.00001 -0.00011 -0.00013 0.00203 D76 3.13375 -0.00000 0.00004 -0.00006 -0.00002 3.13373 D77 -3.13255 -0.00000 -0.00016 -0.00002 -0.00018 -3.13273 D78 -0.00096 0.00000 -0.00011 0.00004 -0.00008 -0.00104 D79 -3.08501 -0.00000 -0.00145 -0.00003 -0.00148 -3.08649 D80 0.05754 -0.00000 -0.00141 -0.00003 -0.00144 0.05610 D81 0.06715 -0.00000 -0.00151 -0.00008 -0.00159 0.06556 D82 -3.07349 -0.00000 -0.00147 -0.00008 -0.00154 -3.07503 D83 -3.13849 0.00000 0.00001 0.00000 0.00002 -3.13847 D84 0.00791 -0.00000 -0.00009 -0.00000 -0.00010 0.00781 D85 0.00215 -0.00000 -0.00003 0.00000 -0.00003 0.00212 D86 -3.13464 -0.00000 -0.00014 -0.00001 -0.00014 -3.13479 D87 3.13866 -0.00000 -0.00001 -0.00000 -0.00002 3.13865 D88 -0.00150 0.00000 -0.00002 -0.00000 -0.00002 -0.00152 D89 -0.00199 0.00000 0.00003 -0.00000 0.00003 -0.00197 D90 3.14103 0.00000 0.00002 0.00000 0.00002 3.14105 D91 -0.00068 0.00000 0.00001 0.00000 0.00001 -0.00067 D92 -3.14091 -0.00000 -0.00002 -0.00000 -0.00003 -3.14094 D93 3.13621 0.00000 0.00012 0.00001 0.00013 3.13633 D94 -0.00402 0.00000 0.00008 0.00001 0.00009 -0.00394 D95 -0.00096 -0.00000 0.00001 -0.00000 0.00000 -0.00095 D96 3.14097 -0.00000 -0.00001 -0.00000 -0.00001 3.14096 D97 3.13927 0.00000 0.00004 0.00000 0.00004 3.13932 D98 -0.00198 -0.00000 0.00003 -0.00000 0.00003 -0.00196 D99 0.00111 0.00000 -0.00001 0.00000 -0.00001 0.00111 D100 -3.14123 0.00000 0.00001 0.00000 0.00001 -3.14122 D101 -3.14081 0.00000 0.00001 0.00000 0.00001 -3.14080 D102 0.00003 0.00000 0.00002 0.00000 0.00002 0.00005 D103 0.00037 -0.00000 -0.00001 -0.00000 -0.00001 0.00036 D104 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D105 -3.14047 -0.00000 -0.00002 0.00000 -0.00002 -3.14049 D106 -0.00032 -0.00000 -0.00001 -0.00000 -0.00002 -0.00034 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005587 0.000006 NO RMS Displacement 0.000920 0.000004 NO Predicted change in Energy=-1.562207D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233187 5.343851 7.762169 2 9 0 -0.193556 7.364892 1.410865 3 9 0 2.991121 10.101207 4.849445 4 8 0 2.754256 5.899376 5.089446 5 1 0 1.810980 5.708417 5.018552 6 7 0 4.877882 6.223880 1.533905 7 7 0 4.822467 8.231825 2.565131 8 7 0 4.702967 7.230139 3.464361 9 7 0 1.899880 7.716710 8.766826 10 7 0 -0.130406 9.169547 15.926501 11 6 0 4.928417 7.576046 1.427862 12 6 0 4.726388 6.045110 2.830635 13 6 0 4.436740 7.513818 4.849791 14 6 0 2.940932 7.292391 5.172540 15 6 0 2.057229 8.057394 4.145786 16 6 0 1.276725 7.346509 3.235273 17 6 0 0.555139 8.057158 2.293756 18 6 0 0.538581 9.448816 2.269626 19 6 0 1.344594 10.155665 3.145645 20 6 0 2.095566 9.443129 4.036543 21 6 0 2.586203 7.821058 6.499989 22 6 0 2.230283 7.104984 7.620926 23 6 0 1.795304 5.502611 9.373765 24 6 0 1.660039 6.847953 9.749257 25 6 0 1.278825 7.323779 11.084226 26 6 0 1.085434 6.438422 12.147553 27 6 0 0.722905 6.909069 13.395728 28 6 0 0.549726 8.281421 13.593895 29 6 0 0.742786 9.175805 12.536633 30 6 0 1.104749 8.695150 11.293373 31 6 0 0.174494 8.771522 14.881602 32 1 0 5.053335 8.090492 0.489592 33 1 0 4.633742 5.108110 3.351286 34 1 0 1.258367 6.267884 3.203361 35 1 0 -0.147062 9.935031 1.581918 36 1 0 2.594155 8.895112 6.619273 37 1 0 1.646671 4.628556 9.986000 38 1 0 1.219891 5.375164 12.013030 39 1 0 0.574858 6.221971 14.215461 40 1 0 0.608064 10.235609 12.694877 41 1 0 1.255659 9.375997 10.469151 42 1 0 4.715123 8.544470 5.033218 43 1 0 5.022356 6.849954 5.482226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093149 0.000000 3 F 5.629464 5.427101 0.000000 4 O 2.779131 4.936526 4.215340 0.000000 5 H 2.799751 4.447188 4.551696 0.965018 0.000000 6 N 6.823499 5.199667 5.439332 4.154150 4.670584 7 N 6.484903 5.219616 3.473688 4.011232 4.632053 8 N 5.303683 5.311398 3.618275 2.865189 3.618665 9 N 2.598246 7.656136 4.714075 4.189962 4.253316 10 N 9.320882 14.627525 11.546129 11.681484 11.607401 11 C 7.236740 5.126352 4.672985 4.576614 5.108768 12 C 5.570265 5.288045 4.851667 3.002128 3.660594 13 C 4.248099 5.769578 2.963849 2.344058 3.191014 14 C 3.317211 4.896987 2.827783 1.407922 1.951789 15 C 4.524655 3.609071 2.354668 2.456294 2.517946 16 C 5.041651 2.343188 3.623957 2.777633 2.479689 17 C 6.330989 1.348805 4.079668 4.160291 3.810280 18 C 7.063318 2.369859 3.618844 5.045703 4.813126 19 C 6.727217 3.628193 2.370011 4.886871 4.848022 20 C 5.541057 4.056271 1.376915 3.755085 3.872132 21 C 2.802548 5.816728 2.843824 2.389714 2.694230 22 C 1.766790 6.671388 4.151787 2.852443 2.983047 23 C 1.677554 8.416142 6.560986 4.408220 4.360102 24 C 2.557213 8.557560 6.030224 4.879646 4.868357 25 C 3.983338 9.784862 7.036943 6.335867 6.299602 26 C 4.663369 10.852219 8.385107 7.272717 7.202915 27 C 6.038861 12.028493 9.400719 8.610470 8.532441 28 C 6.743321 12.240046 9.259451 9.102732 9.041439 29 C 6.300846 11.311006 8.062521 8.381025 8.347776 30 C 4.997396 10.055802 6.860000 7.001852 6.985178 31 C 8.165382 13.548979 10.504553 10.525717 10.456599 32 H 8.269683 5.376347 5.225326 5.589760 6.057939 33 H 5.027338 5.671076 5.465685 2.679509 3.332885 34 H 4.752562 2.554320 4.517344 2.435323 1.978207 35 H 8.058537 2.576245 4.533490 6.083330 5.788666 36 H 3.748061 6.102493 2.178196 3.367557 3.651123 37 H 2.408542 9.187324 7.625068 5.178607 5.086123 38 H 4.370076 10.879466 8.762973 7.110914 7.027316 39 H 6.720575 12.878448 10.421567 9.388184 9.293809 40 H 7.134558 11.671013 8.200477 9.013969 8.992688 41 H 4.953939 9.391343 5.926116 6.578291 6.593069 42 H 4.883763 6.213532 2.330104 3.293127 4.059244 43 H 3.904606 6.636782 3.885483 2.490412 3.439627 6 7 8 9 10 6 N 0.000000 7 N 2.257951 0.000000 8 N 2.183989 1.351395 0.000000 9 N 7.963176 6.875163 6.017490 0.000000 10 N 15.521170 14.280633 13.506582 7.582464 0.000000 11 C 1.357259 1.317063 2.077933 7.940542 15.438312 12 C 1.317732 2.204869 1.344043 6.783933 14.312661 13 C 3.585198 2.425694 1.439017 4.671186 12.095196 14 C 4.258304 3.349819 2.454897 3.765995 11.340393 15 C 4.259082 3.189896 2.854579 4.636252 12.033615 16 C 4.138028 3.715529 3.435863 5.578839 12.898479 17 C 4.756510 4.279514 4.388480 6.620035 13.695223 18 C 5.456284 4.463190 4.867446 6.860534 13.676103 19 C 5.526370 4.016685 4.465306 6.152602 12.903424 20 C 4.936399 3.326904 3.467457 5.039285 12.099625 21 C 5.697785 4.544525 3.747655 2.370754 9.902400 22 C 6.696114 5.792258 4.838065 1.340321 8.877942 23 C 8.454935 7.935353 6.808812 2.298161 7.751976 24 C 8.845111 7.970428 6.993240 1.333205 6.837678 25 C 10.265068 9.271296 8.354392 2.431142 5.370328 26 C 11.272897 10.440523 9.439873 3.704951 4.818481 27 C 12.587143 11.655811 10.704020 4.843996 3.498959 28 C 12.977278 11.827611 10.998276 5.044047 2.586968 29 C 12.119113 10.815070 10.088348 4.204673 3.500530 30 C 10.751322 9.498331 8.739958 2.823654 4.818355 31 C 14.379616 13.175370 12.378867 6.440503 1.158966 32 H 2.146069 2.093117 3.116443 8.865472 16.319734 33 H 2.146491 3.226648 2.126167 6.603549 14.047363 34 H 3.986215 4.119127 3.585990 5.784702 13.123515 35 H 6.247000 5.344514 5.863686 7.793190 14.365003 36 H 6.181574 4.673478 4.143996 2.546101 9.701703 37 H 9.188237 8.839600 7.657739 3.329744 7.685581 38 H 11.131634 10.507229 9.415546 4.059934 5.615683 39 H 13.391709 12.562320 11.560443 5.803237 3.480411 40 H 12.605261 11.152941 10.535820 4.841821 3.482129 41 H 10.143715 8.746700 8.096649 2.462959 5.634401 42 H 4.202002 2.490125 2.046687 4.748748 11.938739 43 H 4.000260 3.234032 2.078059 4.614078 11.874946 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457632 2.513562 0.000000 14 C 4.248903 3.198138 1.546169 0.000000 15 C 3.982779 3.592119 2.540309 1.555758 0.000000 16 C 4.080965 3.709117 3.552514 2.554509 1.394123 17 C 4.484061 4.662177 4.679248 3.816317 2.384595 18 C 4.846287 5.425650 5.059359 4.341471 2.786095 19 C 4.738038 5.332207 4.409630 3.854210 2.431229 20 C 4.279750 4.463404 3.140813 2.575035 1.390563 21 C 5.592179 4.604188 2.498407 1.472223 2.424446 22 C 6.771697 5.504613 3.565780 2.556313 3.607441 23 C 8.789364 7.190140 5.611459 4.708085 5.824713 24 C 8.969840 7.610150 5.670821 4.773317 5.746251 25 C 10.326109 9.035621 6.991189 6.140978 7.020403 26 C 11.444409 10.010805 8.102164 7.267939 8.221541 27 C 12.702796 11.331174 9.337630 8.525691 9.415971 28 C 12.949241 11.759819 9.599866 8.809952 9.570241 29 C 11.978461 10.948823 8.688787 7.912582 8.566499 30 C 10.639602 9.578983 7.349657 6.542468 7.238919 31 C 14.318941 13.167341 10.972046 10.203278 10.923022 32 H 1.077316 3.125854 4.441180 5.198963 4.727103 33 H 3.142786 1.075932 2.841084 3.309631 3.995988 34 H 4.281699 3.495100 3.790137 2.785374 2.174555 35 H 5.599021 6.359348 6.128010 5.423267 3.867537 36 H 5.842899 5.198338 2.904163 2.186780 2.666121 37 H 9.628047 7.917736 6.518425 5.651595 6.784806 38 H 11.429910 9.851941 8.138424 7.309586 8.353983 39 H 13.576071 12.119437 10.212677 9.408428 10.342367 40 H 12.356551 11.481470 9.143975 8.407755 8.940450 41 H 9.923401 9.027054 6.720431 5.935962 6.508930 42 H 3.739242 3.331411 1.083230 2.175974 2.844148 43 H 4.119940 2.786809 1.087950 2.150344 3.469288 16 17 18 19 20 16 C 0.000000 17 C 1.382810 0.000000 18 C 2.428379 1.391965 0.000000 19 C 2.811405 2.398476 1.384451 0.000000 20 C 2.389215 2.707607 2.355044 1.365784 0.000000 21 C 3.549408 4.676896 4.973763 4.271253 2.990051 22 C 4.494614 5.664935 6.082090 5.488100 4.281691 23 C 6.430394 7.628254 8.223180 7.787396 6.641068 24 C 6.544270 7.633314 7.997940 7.392439 6.289653 25 C 7.848986 8.850646 9.097303 8.428818 7.404631 26 C 8.960466 9.999942 10.340937 9.742660 8.708452 27 C 10.184936 11.162439 11.413783 10.769916 9.792855 28 C 10.426103 11.302365 11.384287 10.644742 9.751008 29 C 9.494562 10.305490 10.272666 9.461128 8.611214 30 C 8.171987 9.038928 9.072848 8.281069 7.362254 31 C 11.784844 12.613845 12.635396 11.875086 11.034351 32 H 4.728114 4.846637 5.039501 5.007427 4.812368 33 H 4.036514 5.142981 6.064821 6.028150 5.069941 34 H 1.079253 2.126831 3.392385 3.889165 3.387813 35 H 3.385440 2.127488 1.086026 2.172316 3.361031 36 H 3.947816 4.854879 4.842665 3.900832 2.686896 37 H 7.286731 8.492196 9.165435 8.799469 7.666660 38 H 8.996580 10.104419 10.582663 10.074684 8.996638 39 H 11.059915 12.062146 12.374038 11.773159 10.784192 40 H 9.913531 10.626936 10.455129 9.577927 8.820853 41 H 7.513205 8.310665 8.231143 7.365428 6.487557 42 H 4.060825 5.004757 5.089085 4.185612 2.943302 43 H 4.396034 5.619583 6.097468 5.469303 4.169011 21 22 23 24 25 21 C 0.000000 22 C 1.376932 0.000000 23 C 3.776150 2.414384 0.000000 24 C 3.516029 2.218341 1.403294 0.000000 25 C 4.792886 3.598276 2.551289 1.467609 0.000000 26 C 6.004913 4.716496 3.012234 2.499942 1.397112 27 C 7.201030 5.971508 4.393671 3.765462 2.413312 28 C 7.394773 6.315428 5.204108 4.250749 2.783361 29 C 6.455586 5.537609 4.960229 3.745625 2.413881 30 C 5.092669 4.157201 3.788675 2.470785 1.398107 31 C 8.773321 7.727938 6.606744 5.678726 4.211362 32 H 6.502631 7.732838 9.810221 9.939807 11.273023 33 H 4.633231 5.290930 6.669529 7.266636 8.715676 34 H 3.878563 4.600026 6.240820 6.583812 7.951313 35 H 6.010577 7.080293 9.172351 8.916339 9.957191 36 H 1.080687 2.083332 4.442348 3.854897 4.912737 37 H 4.819447 3.473741 1.077449 2.232028 2.933537 38 H 6.184079 4.827395 2.704267 2.736331 2.159456 39 H 8.132103 6.856240 5.044699 4.638583 3.393256 40 H 6.936838 6.178785 5.902591 4.610807 3.394535 41 H 4.465695 3.770912 4.061306 2.659470 2.142535 42 H 2.684594 3.865590 6.051330 5.869645 7.064908 43 H 2.813135 3.526294 5.231947 5.432562 6.754327 26 27 28 29 30 26 C 0.000000 27 C 1.382345 0.000000 28 C 2.403234 1.397359 0.000000 29 C 2.786047 2.424156 1.398212 0.000000 30 C 2.413052 2.784921 2.402420 1.381210 0.000000 31 C 3.707856 2.444853 1.428002 2.446483 3.707640 32 H 12.425041 13.664433 13.857911 12.840948 11.518621 33 H 9.577814 10.928353 11.474324 10.772941 9.401988 34 H 8.947490 10.226544 10.607530 9.789372 8.447693 35 H 11.197230 12.226177 12.145267 11.016988 9.869989 36 H 6.234857 7.305223 7.293946 6.206569 4.909737 37 H 2.874528 4.204798 5.250106 5.291522 4.305820 38 H 1.080135 2.124079 3.375586 3.866090 3.399039 39 H 2.140977 1.079807 2.151352 3.401735 3.864712 40 H 3.866015 3.401507 2.151856 1.079989 2.141010 41 H 3.387530 3.864508 3.385330 2.139532 1.079662 42 H 8.259773 9.409778 9.523912 8.513476 7.228212 43 H 7.752116 9.006236 9.372976 8.572570 7.247194 31 32 33 34 35 31 C 0.000000 32 H 15.211734 0.000000 33 H 12.893939 4.154510 0.000000 34 H 11.992677 5.008814 3.572130 0.000000 35 H 13.354353 5.624912 7.020393 4.248797 0.000000 36 H 8.610233 6.653419 5.401948 4.511664 5.828434 37 H 6.580151 10.666402 7.291913 6.988732 10.099740 38 H 4.566925 12.444193 9.314049 8.854869 11.465995 39 H 2.665379 14.558421 11.650988 11.033388 13.187661 40 H 2.667077 13.165521 11.392981 10.307988 11.142639 41 H 4.583016 10.754835 8.960485 7.902663 9.014602 42 H 10.847098 4.578758 3.826760 4.525526 6.122579 43 H 10.749068 5.144540 2.779559 4.438428 7.173074 36 37 38 39 40 36 H 0.000000 37 H 5.516891 0.000000 38 H 6.585685 2.201912 0.000000 39 H 8.302127 4.645007 2.446191 0.000000 40 H 6.531037 6.313142 4.946025 4.292152 0.000000 41 H 4.104190 4.787956 4.288532 4.944311 2.472280 42 H 2.671522 7.019960 8.424899 10.336798 8.856009 43 H 3.372197 6.050937 7.699685 9.820590 9.108840 41 42 43 41 H 0.000000 42 H 6.496822 0.000000 43 H 6.740795 1.779715 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356197 0.0584219 0.0556215 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0624944667 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0273025483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.001270 -0.000710 0.000393 Rot= 1.000000 0.000012 -0.000004 -0.000047 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2134 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2896 1245. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603739 A.U. after 7 cycles NFock= 7 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 -0.000001264 0.000011607 0.000007633 2 9 -0.000001810 -0.000001375 -0.000005147 3 9 -0.000006343 -0.000010480 -0.000007913 4 8 0.000000899 -0.000001512 0.000004962 5 1 -0.000002455 0.000001665 -0.000006860 6 7 0.000008589 0.000004743 -0.000013354 7 7 0.000009372 -0.000005213 -0.000000679 8 7 0.000002865 -0.000007825 -0.000011013 9 7 0.000002190 0.000007180 -0.000002467 10 7 0.000006976 -0.000000397 -0.000000891 11 6 -0.000016741 0.000004098 -0.000008220 12 6 -0.000007481 0.000005765 0.000022912 13 6 -0.000013587 0.000002691 0.000005545 14 6 -0.000009579 -0.000000816 0.000009367 15 6 0.000006147 -0.000003228 0.000008237 16 6 0.000000443 0.000003915 -0.000001248 17 6 -0.000002541 0.000011812 0.000002864 18 6 0.000000188 -0.000008549 0.000001118 19 6 -0.000005503 0.000006523 -0.000000575 20 6 0.000016302 0.000007638 0.000011391 21 6 0.000005314 -0.000000905 -0.000020698 22 6 -0.000001802 -0.000018171 0.000001682 23 6 0.000000725 -0.000003257 -0.000010045 24 6 -0.000003914 -0.000001271 0.000013711 25 6 0.000002518 0.000006688 -0.000003487 26 6 0.000000751 -0.000001938 -0.000003059 27 6 0.000000756 0.000005366 0.000003156 28 6 0.000007063 -0.000005535 -0.000006472 29 6 0.000001279 0.000000737 0.000006212 30 6 0.000004706 -0.000007758 -0.000004078 31 6 -0.000004226 -0.000000016 0.000007360 32 1 -0.000000616 -0.000000741 -0.000003154 33 1 -0.000002691 -0.000002225 0.000000139 34 1 -0.000006449 -0.000000127 -0.000002290 35 1 -0.000003468 0.000003932 0.000001182 36 1 0.000002018 0.000003506 0.000004286 37 1 -0.000000514 -0.000002649 -0.000000444 38 1 -0.000000006 -0.000001788 -0.000001128 39 1 0.000001547 -0.000001530 0.000000771 40 1 0.000003481 -0.000000238 0.000001131 41 1 0.000001943 0.000001238 0.000000710 42 1 0.000004287 0.000001058 0.000000154 43 1 0.000000630 -0.000002615 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022912 RMS 0.000006377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017120 RMS 0.000003419 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.00D-08 DEPred=-1.56D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 3.16D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00075 0.00430 0.00579 0.00820 0.01134 Eigenvalues --- 0.01260 0.01548 0.01589 0.01711 0.01839 Eigenvalues --- 0.01857 0.01918 0.01959 0.02074 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02210 0.02223 Eigenvalues --- 0.02225 0.02235 0.02250 0.02253 0.02259 Eigenvalues --- 0.02277 0.02334 0.02367 0.02483 0.02505 Eigenvalues --- 0.02551 0.02589 0.03003 0.03616 0.05275 Eigenvalues --- 0.05504 0.05609 0.06144 0.06638 0.07820 Eigenvalues --- 0.08003 0.08374 0.09208 0.12044 0.12749 Eigenvalues --- 0.15813 0.15926 0.15942 0.15985 0.16001 Eigenvalues --- 0.16004 0.16007 0.16033 0.16085 0.16133 Eigenvalues --- 0.16307 0.17207 0.19751 0.22035 0.22127 Eigenvalues --- 0.22968 0.23065 0.23264 0.23649 0.23784 Eigenvalues --- 0.23939 0.24049 0.24919 0.24982 0.25046 Eigenvalues --- 0.25211 0.25308 0.25801 0.25874 0.27588 Eigenvalues --- 0.28219 0.28420 0.32408 0.33868 0.34851 Eigenvalues --- 0.34918 0.35402 0.35496 0.35766 0.35810 Eigenvalues --- 0.35877 0.35923 0.35949 0.36103 0.36189 Eigenvalues --- 0.36324 0.36461 0.36798 0.38196 0.40330 Eigenvalues --- 0.41327 0.41719 0.42214 0.42525 0.42963 Eigenvalues --- 0.43792 0.45332 0.46050 0.46221 0.46944 Eigenvalues --- 0.47016 0.47295 0.47367 0.48132 0.49476 Eigenvalues --- 0.50209 0.51210 0.52356 0.52503 0.54129 Eigenvalues --- 0.54581 0.55298 0.55997 0.57268 0.59995 Eigenvalues --- 0.60802 0.69261 1.29098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.28258141D-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: 1.85678 -0.85678 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086390 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33875 -0.00001 0.00002 -0.00003 -0.00000 3.33875 R2 3.17012 -0.00001 -0.00002 -0.00001 -0.00003 3.17009 R3 2.54887 0.00001 -0.00001 0.00001 -0.00000 2.54887 R4 2.60199 -0.00001 0.00002 -0.00002 0.00000 2.60200 R5 1.82362 0.00000 -0.00001 0.00000 -0.00001 1.82361 R6 2.66059 0.00000 0.00004 -0.00001 0.00003 2.66062 R7 2.56485 -0.00000 0.00001 -0.00000 0.00001 2.56485 R8 2.49015 0.00002 0.00001 0.00001 0.00002 2.49017 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48889 0.00000 -0.00000 0.00000 -0.00000 2.48889 R11 2.53987 -0.00001 -0.00001 -0.00001 -0.00002 2.53985 R12 2.71935 0.00001 0.00002 0.00001 0.00002 2.71937 R13 2.53284 0.00000 -0.00003 0.00001 -0.00002 2.53282 R14 2.51939 0.00001 0.00001 0.00001 0.00002 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03583 0.00000 -0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 -0.00006 0.00001 -0.00005 2.92179 R19 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.93996 -0.00001 -0.00003 -0.00001 -0.00004 2.93992 R22 2.78210 -0.00001 0.00001 -0.00001 -0.00000 2.78210 R23 2.63451 0.00001 -0.00000 0.00000 0.00000 2.63451 R24 2.62778 -0.00000 0.00002 -0.00000 0.00002 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03949 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00001 0.00001 -0.00001 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00001 2.61624 R29 2.05229 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58096 0.00001 -0.00002 0.00001 -0.00001 2.58095 R31 2.60202 0.00001 0.00000 0.00001 0.00001 2.60204 R32 2.04220 0.00000 0.00000 0.00000 0.00001 2.04221 R33 2.65184 0.00000 -0.00000 0.00001 0.00001 2.65185 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77338 -0.00001 -0.00000 -0.00001 -0.00001 2.77337 R36 2.64016 -0.00000 -0.00000 0.00000 -0.00000 2.64016 R37 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61225 0.00000 0.00001 0.00000 0.00001 2.61226 R39 2.04116 0.00000 -0.00001 0.00000 -0.00001 2.04115 R40 2.64063 -0.00000 -0.00000 -0.00000 -0.00001 2.64062 R41 2.04054 0.00000 -0.00000 0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 0.00000 2.64224 R43 2.69853 0.00001 -0.00001 0.00001 0.00000 2.69853 R44 2.61011 0.00000 0.00000 0.00000 0.00001 2.61011 R45 2.04088 0.00000 -0.00000 0.00000 -0.00000 2.04088 R46 2.04026 0.00000 -0.00000 0.00000 -0.00000 2.04026 A1 1.55283 0.00000 -0.00001 0.00001 0.00001 1.55284 A2 1.90681 -0.00000 0.00000 -0.00001 -0.00001 1.90680 A3 1.78884 0.00000 -0.00000 0.00000 0.00000 1.78885 A4 1.78505 0.00001 0.00001 0.00000 0.00001 1.78507 A5 1.91585 0.00000 -0.00001 0.00001 0.00000 1.91585 A6 2.10699 0.00001 -0.00000 0.00001 0.00001 2.10700 A7 2.25362 -0.00001 0.00003 -0.00002 0.00000 2.25362 A8 1.95729 -0.00000 0.00002 0.00001 0.00002 1.95732 A9 2.01040 -0.00001 -0.00001 -0.00000 -0.00002 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12187 0.00000 0.00001 0.00001 0.00002 2.12189 A12 1.92451 -0.00000 0.00001 -0.00001 -0.00000 1.92451 A13 2.21961 0.00000 0.00001 0.00000 0.00001 2.21962 A14 2.13907 0.00000 -0.00002 0.00001 -0.00001 2.13905 A15 1.93020 0.00000 -0.00001 0.00000 -0.00001 1.93019 A16 1.87869 -0.00000 -0.00002 0.00001 -0.00002 1.87867 A17 1.91749 -0.00000 0.00001 -0.00002 -0.00001 1.91748 A18 1.92787 0.00000 0.00003 0.00001 0.00004 1.92791 A19 1.88811 0.00000 0.00002 0.00000 0.00002 1.88813 A20 1.92177 -0.00000 -0.00002 -0.00000 -0.00003 1.92174 A21 1.83138 0.00000 -0.00002 0.00001 -0.00001 1.83137 A22 1.95223 0.00000 0.00000 -0.00001 -0.00001 1.95222 A23 1.95688 0.00000 -0.00003 0.00004 0.00001 1.95689 A24 1.91914 0.00000 0.00006 -0.00002 0.00004 1.91917 A25 1.94969 -0.00000 0.00010 -0.00004 0.00006 1.94975 A26 1.85629 -0.00000 -0.00010 0.00001 -0.00009 1.85620 A27 2.09244 0.00001 0.00003 0.00001 0.00004 2.09248 A28 2.12493 -0.00001 0.00000 -0.00001 -0.00001 2.12492 A29 2.06266 -0.00000 -0.00003 0.00000 -0.00003 2.06263 A30 2.06550 0.00000 0.00002 -0.00000 0.00002 2.06552 A31 2.13940 0.00000 -0.00002 0.00002 -0.00001 2.13939 A32 2.07671 -0.00001 0.00001 -0.00001 -0.00001 2.07670 A33 2.06187 -0.00000 0.00000 -0.00001 -0.00000 2.06187 A34 2.08884 0.00000 0.00001 0.00001 0.00002 2.08886 A35 2.13154 0.00000 -0.00002 0.00000 -0.00002 2.13152 A36 2.08582 0.00000 0.00002 -0.00000 0.00002 2.08584 A37 2.05566 -0.00000 -0.00003 0.00001 -0.00003 2.05564 A38 2.14083 -0.00000 0.00001 -0.00000 0.00001 2.14083 A39 2.05612 -0.00000 -0.00003 0.00000 -0.00003 2.05610 A40 2.03513 -0.00000 -0.00002 -0.00000 -0.00003 2.03511 A41 2.08677 0.00001 -0.00001 0.00001 0.00000 2.08678 A42 2.16034 -0.00000 0.00003 -0.00001 0.00002 2.16036 A43 2.22631 0.00001 0.00001 0.00004 0.00005 2.22635 A44 2.04277 -0.00000 -0.00002 -0.00000 -0.00002 2.04275 A45 2.01407 -0.00001 0.00001 -0.00003 -0.00003 2.01405 A46 1.96817 0.00000 -0.00001 -0.00001 -0.00001 1.96816 A47 2.19326 0.00001 -0.00002 0.00003 0.00001 2.19328 A48 2.12042 -0.00001 0.00003 -0.00003 -0.00000 2.12041 A49 1.95298 0.00000 0.00002 -0.00001 0.00001 1.95299 A50 2.10032 -0.00000 -0.00005 0.00000 -0.00005 2.10027 A51 2.22987 0.00000 0.00003 0.00001 0.00003 2.22990 A52 1.99347 -0.00000 -0.00002 -0.00001 -0.00003 1.99344 A53 2.10105 -0.00000 -0.00001 -0.00000 -0.00001 2.10104 A54 2.18862 0.00000 0.00003 0.00001 0.00004 2.18866 A55 2.12093 -0.00000 0.00001 -0.00001 0.00000 2.12093 A56 2.07880 0.00000 -0.00000 0.00000 0.00000 2.07880 A57 2.08346 0.00000 -0.00001 0.00000 -0.00000 2.08345 A58 2.10338 -0.00000 0.00000 -0.00000 0.00000 2.10338 A59 2.10806 -0.00000 0.00002 -0.00000 0.00001 2.10807 A60 2.07174 0.00000 -0.00002 0.00000 -0.00002 2.07172 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 -0.00001 0.00000 -0.00001 2.09991 A63 2.09472 0.00000 0.00000 0.00000 0.00001 2.09472 A64 2.09887 0.00000 -0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 -0.00000 0.00000 -0.00000 2.09152 A66 2.09279 -0.00000 0.00001 -0.00000 0.00000 2.09279 A67 2.08773 -0.00000 -0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 -0.00000 0.00000 2.10142 A70 2.10438 -0.00000 0.00001 -0.00000 0.00001 2.10438 A71 2.07939 0.00000 0.00000 0.00001 0.00001 2.07940 A72 2.09942 -0.00000 -0.00001 -0.00000 -0.00001 2.09940 A73 3.14186 0.00000 0.00000 0.00002 0.00002 3.14188 A74 3.14119 0.00000 -0.00001 0.00004 0.00003 3.14122 D1 -0.00582 0.00000 -0.00009 0.00022 0.00014 -0.00568 D2 3.08066 0.00000 -0.00006 0.00016 0.00010 3.08075 D3 0.00209 -0.00000 0.00010 -0.00022 -0.00012 0.00197 D4 3.13743 -0.00000 0.00015 -0.00007 0.00008 3.13750 D5 -2.84994 0.00000 0.00006 0.00023 0.00029 -2.84965 D6 -0.76985 0.00000 0.00012 0.00021 0.00033 -0.76952 D7 1.31370 0.00000 -0.00003 0.00024 0.00021 1.31391 D8 0.00312 0.00001 -0.00006 0.00020 0.00015 0.00326 D9 3.13683 -0.00000 0.00002 -0.00003 -0.00001 3.13682 D10 -0.01129 -0.00000 0.00004 -0.00011 -0.00007 -0.01135 D11 3.13331 -0.00000 -0.00000 -0.00006 -0.00007 3.13325 D12 -0.01286 0.00000 -0.00002 0.00013 0.00011 -0.01275 D13 -3.04093 0.00000 -0.00018 0.00017 -0.00001 -3.04094 D14 0.00602 -0.00001 0.00005 -0.00021 -0.00016 0.00586 D15 -3.12783 0.00000 -0.00002 0.00002 -0.00001 -3.12784 D16 0.01599 -0.00000 -0.00001 -0.00002 -0.00003 0.01596 D17 -3.12845 -0.00000 0.00003 -0.00005 -0.00003 -3.12848 D18 3.03173 -0.00000 0.00016 -0.00005 0.00011 3.03184 D19 -0.11271 -0.00000 0.00020 -0.00009 0.00011 -0.11260 D20 1.75945 0.00000 0.00011 -0.00006 0.00005 1.75950 D21 -0.34804 -0.00000 0.00009 -0.00008 0.00002 -0.34803 D22 -2.44070 -0.00000 0.00013 -0.00007 0.00006 -2.44063 D23 -1.24431 0.00000 -0.00008 -0.00002 -0.00009 -1.24440 D24 2.93138 -0.00000 -0.00009 -0.00003 -0.00013 2.93126 D25 0.83873 0.00000 -0.00006 -0.00002 -0.00008 0.83865 D26 0.00806 -0.00000 0.00004 -0.00016 -0.00012 0.00794 D27 -3.08102 -0.00000 0.00002 -0.00010 -0.00008 -3.08110 D28 -0.00655 0.00000 0.00004 -0.00001 0.00003 -0.00652 D29 -3.13879 0.00000 -0.00004 0.00005 0.00000 -3.13879 D30 1.21160 -0.00000 0.00001 -0.00007 -0.00005 1.21154 D31 -0.89056 -0.00000 -0.00001 -0.00005 -0.00006 -0.89062 D32 -2.94734 0.00000 0.00002 -0.00003 -0.00001 -2.94735 D33 -2.99363 -0.00000 -0.00000 -0.00005 -0.00006 -2.99369 D34 1.18739 -0.00000 -0.00003 -0.00004 -0.00006 1.18733 D35 -0.86939 0.00000 0.00000 -0.00001 -0.00001 -0.86940 D36 -0.88910 -0.00000 0.00000 -0.00005 -0.00005 -0.88915 D37 -2.99125 -0.00000 -0.00002 -0.00003 -0.00006 -2.99131 D38 1.23515 0.00000 0.00000 -0.00001 -0.00001 1.23514 D39 -0.06882 0.00000 0.00007 0.00004 0.00011 -0.06871 D40 -3.12350 0.00000 0.00002 0.00000 0.00003 -3.12347 D41 1.95867 0.00000 0.00008 0.00004 0.00012 1.95879 D42 -1.09601 0.00000 0.00004 -0.00000 0.00004 -1.09597 D43 -2.21071 -0.00000 0.00018 -0.00001 0.00016 -2.21055 D44 1.01780 -0.00000 0.00013 -0.00005 0.00008 1.01788 D45 0.10543 -0.00000 -0.00008 0.00005 -0.00003 0.10539 D46 -3.02623 -0.00000 -0.00002 -0.00000 -0.00002 -3.02626 D47 -1.94469 -0.00000 -0.00010 0.00003 -0.00007 -1.94476 D48 1.20683 -0.00000 -0.00004 -0.00002 -0.00006 1.20677 D49 2.24439 0.00000 -0.00017 0.00007 -0.00010 2.24429 D50 -0.88727 -0.00000 -0.00010 0.00002 -0.00009 -0.88736 D51 -3.08623 -0.00000 -0.00005 -0.00006 -0.00011 -3.08634 D52 -0.00551 -0.00000 -0.00002 -0.00003 -0.00005 -0.00556 D53 -0.02848 -0.00000 -0.00000 -0.00002 -0.00003 -0.02851 D54 3.05224 -0.00000 0.00002 0.00000 0.00003 3.05227 D55 0.04002 0.00000 0.00009 0.00006 0.00015 0.04017 D56 3.13463 0.00000 0.00011 0.00009 0.00020 3.13483 D57 -3.01608 0.00000 0.00004 0.00002 0.00006 -3.01602 D58 0.07853 0.00000 0.00006 0.00006 0.00012 0.07864 D59 3.13617 -0.00000 -0.00001 -0.00004 -0.00005 3.13613 D60 -0.05221 -0.00000 -0.00006 -0.00002 -0.00008 -0.05229 D61 0.05322 -0.00000 -0.00004 -0.00006 -0.00010 0.05312 D62 -3.13516 -0.00000 -0.00009 -0.00005 -0.00013 -3.13529 D63 -3.10160 0.00000 0.00003 0.00005 0.00007 -3.10153 D64 0.08377 0.00000 0.00007 0.00004 0.00011 0.08389 D65 0.08748 0.00000 0.00008 0.00003 0.00011 0.08759 D66 -3.01033 0.00000 0.00012 0.00003 0.00015 -3.01018 D67 -0.03845 -0.00000 -0.00003 0.00001 -0.00002 -0.03847 D68 3.05713 -0.00000 -0.00008 0.00001 -0.00007 3.05706 D69 3.04912 -0.00000 -0.00003 -0.00001 -0.00004 3.04908 D70 -0.04417 -0.00000 -0.00004 -0.00005 -0.00009 -0.04427 D71 0.08626 -0.00000 0.00009 0.00003 0.00012 0.08638 D72 -3.11494 -0.00000 0.00012 -0.00004 0.00007 -3.11486 D73 -3.06512 -0.00000 0.00003 0.00008 0.00010 -3.06502 D74 0.01686 0.00000 0.00006 0.00001 0.00006 0.01693 D75 0.00203 0.00000 -0.00011 0.00019 0.00008 0.00211 D76 3.13373 0.00000 -0.00002 0.00013 0.00011 3.13384 D77 -3.13273 -0.00000 -0.00015 0.00002 -0.00013 -3.13287 D78 -0.00104 -0.00000 -0.00007 -0.00004 -0.00011 -0.00114 D79 -3.08649 -0.00000 -0.00127 -0.00007 -0.00134 -3.08783 D80 0.05610 -0.00000 -0.00123 -0.00006 -0.00129 0.05481 D81 0.06556 -0.00000 -0.00136 -0.00000 -0.00137 0.06420 D82 -3.07503 -0.00000 -0.00132 0.00000 -0.00132 -3.07635 D83 -3.13847 0.00000 0.00002 0.00000 0.00002 -3.13845 D84 0.00781 -0.00000 -0.00008 0.00000 -0.00008 0.00773 D85 0.00212 -0.00000 -0.00002 -0.00000 -0.00003 0.00209 D86 -3.13479 -0.00000 -0.00012 -0.00001 -0.00013 -3.13491 D87 3.13865 -0.00000 -0.00002 -0.00001 -0.00002 3.13862 D88 -0.00152 -0.00000 -0.00002 -0.00000 -0.00002 -0.00155 D89 -0.00197 0.00000 0.00002 -0.00000 0.00002 -0.00194 D90 3.14105 0.00000 0.00002 0.00000 0.00002 3.14107 D91 -0.00067 0.00000 0.00001 0.00000 0.00002 -0.00066 D92 -3.14094 -0.00000 -0.00002 0.00000 -0.00002 -3.14096 D93 3.13633 0.00000 0.00011 0.00001 0.00012 3.13645 D94 -0.00394 0.00000 0.00007 0.00000 0.00008 -0.00386 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14096 -0.00000 -0.00001 -0.00001 -0.00002 3.14094 D97 3.13932 0.00000 0.00004 -0.00000 0.00004 3.13936 D98 -0.00196 -0.00000 0.00002 -0.00000 0.00002 -0.00194 D99 0.00111 0.00000 -0.00001 0.00000 -0.00000 0.00110 D100 -3.14122 0.00000 0.00001 0.00000 0.00001 -3.14122 D101 -3.14080 0.00000 0.00001 0.00000 0.00001 -3.14079 D102 0.00005 0.00000 0.00002 0.00000 0.00002 0.00008 D103 0.00036 -0.00000 -0.00001 0.00000 -0.00001 0.00036 D104 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14049 0.00000 -0.00002 0.00000 -0.00002 -3.14051 D106 -0.00034 -0.00000 -0.00001 -0.00000 -0.00002 -0.00035 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.005233 0.000006 NO RMS Displacement 0.000864 0.000004 NO Predicted change in Energy=-1.141294D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233896 5.343788 7.762327 2 9 0 -0.194049 7.364434 1.411462 3 9 0 2.991021 10.101162 4.849327 4 8 0 2.754786 5.899319 5.089411 5 1 0 1.811560 5.708208 5.018339 6 7 0 4.878187 6.224098 1.533760 7 7 0 4.822363 8.232066 2.564898 8 7 0 4.703080 7.230396 3.464175 9 7 0 1.900049 7.716631 8.766786 10 7 0 -0.130865 9.169776 15.926210 11 6 0 4.928322 7.576275 1.427637 12 6 0 4.726759 6.045352 2.830511 13 6 0 4.436929 7.514080 4.849631 14 6 0 2.941215 7.292385 5.172514 15 6 0 2.057240 8.057225 4.145906 16 6 0 1.276632 7.346254 3.235548 17 6 0 0.554693 8.056807 2.294228 18 6 0 0.537824 9.448463 2.270225 19 6 0 1.343946 10.155435 3.146052 20 6 0 2.095322 9.442979 4.036666 21 6 0 2.586417 7.820991 6.499967 22 6 0 2.230603 7.104907 7.620940 23 6 0 1.795739 5.502561 9.373831 24 6 0 1.660243 6.847900 9.749261 25 6 0 1.278882 7.323777 11.084166 26 6 0 1.083984 6.438345 12.147154 27 6 0 0.721322 6.909050 13.395275 28 6 0 0.549511 8.281530 13.593718 29 6 0 0.744067 9.175989 12.536793 30 6 0 1.106154 8.695273 11.293590 31 6 0 0.174127 8.771685 14.881362 32 1 0 5.053087 8.090701 0.489335 33 1 0 4.634337 5.108361 3.351221 34 1 0 1.258412 6.267625 3.203627 35 1 0 -0.148175 9.934565 1.582789 36 1 0 2.594206 8.895051 6.619235 37 1 0 1.647301 4.628486 9.986089 38 1 0 1.217261 5.374972 12.012407 39 1 0 0.572089 6.221886 14.214736 40 1 0 0.610406 10.235894 12.695250 41 1 0 1.258207 9.376185 10.469631 42 1 0 4.715173 8.544783 5.032983 43 1 0 5.022741 6.850355 5.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093054 0.000000 3 F 5.629514 5.427087 0.000000 4 O 2.779284 4.936547 4.215322 0.000000 5 H 2.800115 4.446922 4.551675 0.965013 0.000000 6 N 6.823655 5.200279 5.439302 4.154150 4.670399 7 N 6.485027 5.219923 3.473607 4.011203 4.631865 8 N 5.303798 5.311635 3.618161 2.865136 3.618476 9 N 2.598226 7.655722 4.714095 4.190022 4.253522 10 N 9.320905 14.626727 11.546038 11.681570 11.607632 11 C 7.236866 5.126776 4.672917 4.576574 5.108524 12 C 5.570401 5.288481 4.851598 3.002104 3.660416 13 C 4.248213 5.769693 2.963722 2.344046 3.190956 14 C 3.317298 4.896997 2.827748 1.407940 1.951796 15 C 4.524650 3.609078 2.354661 2.456284 2.517813 16 C 5.041622 2.343186 3.623939 2.777655 2.479453 17 C 6.330901 1.348803 4.079659 4.160314 3.810041 18 C 7.063158 2.369872 3.618834 5.045706 4.812904 19 C 6.727106 3.628211 2.370010 4.886884 4.847881 20 C 5.541040 4.056262 1.376917 3.755089 3.872043 21 C 2.802563 5.816556 2.843853 2.389736 2.694342 22 C 1.766788 6.671125 4.151822 2.852517 2.983270 23 C 1.677539 8.415768 6.561019 4.408338 4.360373 24 C 2.557213 8.557108 6.030261 4.879758 4.868616 25 C 3.983343 9.784293 7.036939 6.335966 6.299847 26 C 4.663375 10.851088 8.385184 7.272818 7.202950 27 C 6.038876 12.027346 9.400763 8.610570 8.532508 28 C 6.743338 12.239334 9.259395 9.102824 9.041675 29 C 6.300864 11.310826 8.062375 8.381114 8.348186 30 C 4.997407 10.055750 6.859867 7.001942 6.985624 31 C 8.165402 13.548214 10.504481 10.525806 10.456830 32 H 8.269811 5.376823 5.225284 5.589726 6.057693 33 H 5.027464 5.671494 5.465608 2.679483 3.332742 34 H 4.752556 2.554308 4.517330 2.435357 1.977902 35 H 8.058299 2.576244 4.533495 6.083321 5.788407 36 H 3.748060 6.102300 2.178243 3.367575 3.651216 37 H 2.408499 9.186958 7.625096 5.178706 5.086386 38 H 4.370091 10.877949 8.763151 7.111033 7.027178 39 H 6.720584 12.876964 10.421656 9.388279 9.293755 40 H 7.134575 11.671174 8.200243 9.014047 8.993202 41 H 4.953958 9.391838 5.925880 6.578383 6.593698 42 H 4.883894 6.213622 2.329967 3.293141 4.059229 43 H 3.904762 6.636919 3.885350 2.490429 3.439650 6 7 8 9 10 6 N 0.000000 7 N 2.257942 0.000000 8 N 2.183987 1.351395 0.000000 9 N 7.963267 6.875246 6.017565 0.000000 10 N 15.521283 14.280701 13.506685 7.582453 0.000000 11 C 1.357262 1.317062 2.077944 7.940607 15.438369 12 C 1.317742 2.204861 1.344032 6.784012 14.312787 13 C 3.585215 2.425710 1.439028 4.671283 12.095316 14 C 4.258360 3.349833 2.454880 3.766006 11.340381 15 C 4.259273 3.189994 2.854623 4.636081 12.033334 16 C 4.138419 3.715730 3.436020 5.578568 12.898030 17 C 4.757072 4.279835 4.388717 6.619646 13.694510 18 C 5.456891 4.463600 4.867719 6.860044 13.675186 19 C 5.526821 4.017023 4.465516 6.152208 12.902675 20 C 4.936605 3.327035 3.467516 5.039092 12.099248 21 C 5.697850 4.544580 3.747679 2.370750 9.902368 22 C 6.696214 5.792346 4.838139 1.340311 8.877934 23 C 8.455105 7.935503 6.808971 2.298149 7.752028 24 C 8.845267 7.970570 6.993388 1.333214 6.837680 25 C 10.265210 9.271417 8.354527 2.431138 5.370334 26 C 11.273243 10.440907 9.440304 3.704979 4.818488 27 C 12.587463 11.656156 10.704411 4.844016 3.498962 28 C 12.977405 11.827703 10.998393 5.044040 2.586969 29 C 12.119049 10.814905 10.088187 4.204638 3.500527 30 C 10.751243 9.498149 8.739764 2.823606 4.818354 31 C 14.379737 13.175453 12.378980 6.440496 1.158967 32 H 2.146071 2.093127 3.116456 8.865538 16.319769 33 H 2.146508 3.226638 2.126151 6.603616 14.047512 34 H 3.986618 4.119315 3.586161 5.784466 13.123135 35 H 6.247742 5.345025 5.864027 7.792578 14.363806 36 H 6.181636 4.673530 4.144012 2.546076 9.701611 37 H 9.188387 8.839733 7.657877 3.329747 7.685716 38 H 11.132180 10.507862 9.416252 4.060002 5.615678 39 H 13.392148 12.562817 11.561001 5.803266 3.480423 40 H 12.605051 11.152575 10.535452 4.841766 3.482124 41 H 10.143456 8.746257 8.096171 2.462878 5.634392 42 H 4.201990 2.490125 2.046685 4.748899 11.938890 43 H 4.000239 3.234026 2.078064 4.614247 11.875197 11 12 13 14 15 11 C 0.000000 12 C 2.086242 0.000000 13 C 3.457655 2.513565 0.000000 14 C 4.248917 3.198162 1.546144 0.000000 15 C 3.982890 3.592246 2.540306 1.555737 0.000000 16 C 4.081212 3.709417 3.552592 2.554521 1.394123 17 C 4.484476 4.662584 4.679358 3.816328 2.384608 18 C 4.846805 5.426072 5.059465 4.341456 2.786098 19 C 4.738435 5.332520 4.409703 3.854201 2.431251 20 C 4.279896 4.463535 3.140810 2.575022 1.390575 21 C 5.592221 4.604223 2.498439 1.472222 2.424344 22 C 6.771771 5.504695 3.565873 2.556347 3.607330 23 C 8.789503 7.190308 5.611637 4.708147 5.824594 24 C 8.969966 7.610303 5.670992 4.773371 5.746100 25 C 10.326215 9.035765 6.991345 6.141007 7.020203 26 C 11.444731 10.011199 8.102672 7.268033 8.221191 27 C 12.703086 11.331537 9.338084 8.525764 9.415615 28 C 12.949320 11.759954 9.600002 8.809956 9.569990 29 C 11.978331 10.948728 8.688592 7.912523 8.566391 30 C 10.639462 9.578861 7.349414 6.542408 7.238857 31 C 14.319011 13.167473 10.972177 10.203275 10.922755 32 H 1.077317 3.125868 4.441208 5.198988 4.727233 33 H 3.142801 1.075933 2.841071 3.309643 3.996092 34 H 4.281933 3.495433 3.790244 2.785404 2.174553 35 H 5.599681 6.359856 6.128147 5.423243 3.867535 36 H 5.842941 5.198365 2.904171 2.186768 2.666017 37 H 9.628170 7.917883 6.518579 5.651643 6.784692 38 H 11.430444 9.852573 8.139250 7.309762 8.353555 39 H 13.576488 12.119944 10.213322 9.408534 10.341929 40 H 12.356256 11.481206 9.143538 8.407643 8.940426 41 H 9.923058 9.026708 6.719830 5.935839 6.509041 42 H 3.739246 3.331392 1.083230 2.175982 2.844157 43 H 4.119947 2.786787 1.087949 2.150336 3.469288 16 17 18 19 20 16 C 0.000000 17 C 1.382810 0.000000 18 C 2.428367 1.391966 0.000000 19 C 2.811412 2.398492 1.384454 0.000000 20 C 2.389205 2.707600 2.355024 1.365779 0.000000 21 C 3.549274 4.676725 4.973542 4.271078 2.989963 22 C 4.494439 5.664685 6.081769 5.487851 4.281578 23 C 6.430178 7.627919 8.222755 7.787078 6.640932 24 C 6.544003 7.632904 7.997420 7.392036 6.289474 25 C 7.848651 8.850130 9.096648 8.428296 7.404381 26 C 8.959807 9.998986 10.339866 9.741877 8.708080 27 C 10.184280 11.161467 11.412669 10.769087 9.792458 28 C 10.425696 11.301725 11.383468 10.644076 9.750679 29 C 9.494458 10.305269 10.272254 9.460718 8.611001 30 C 8.171962 9.038819 9.072563 8.280760 7.362096 31 C 11.784411 12.613160 12.634519 11.874373 11.033996 32 H 4.728372 4.847096 5.040108 5.007894 4.812545 33 H 4.036796 5.143351 6.065184 6.028409 5.070044 34 H 1.079255 2.126828 3.392376 3.889177 3.387808 35 H 3.385416 2.127474 1.086029 2.172326 3.361018 36 H 3.947673 4.854684 4.842402 3.900605 2.686778 37 H 7.286526 8.491872 9.165024 8.799164 7.666531 38 H 8.995706 10.103179 10.581354 10.073784 8.996228 39 H 11.059076 12.060918 12.372684 11.772185 10.783728 40 H 9.913619 10.626984 10.454973 9.577668 8.820701 41 H 7.513516 8.311011 8.231308 7.365418 6.487547 42 H 4.060888 5.004847 5.089176 4.185675 2.943302 43 H 4.396126 5.619702 6.097567 5.469358 4.169000 21 22 23 24 25 21 C 0.000000 22 C 1.376939 0.000000 23 C 3.776159 2.414382 0.000000 24 C 3.516051 2.218358 1.403297 0.000000 25 C 4.792885 3.598279 2.551316 1.467606 0.000000 26 C 6.004976 4.716530 3.012244 2.499940 1.397111 27 C 7.201075 5.971535 4.393699 3.765465 2.413316 28 C 7.394753 6.315424 5.204152 4.250749 2.783365 29 C 6.455505 5.537579 4.960284 3.745626 2.413885 30 C 5.092579 4.157163 3.788722 2.470780 1.398105 31 C 8.773297 7.727934 6.606791 5.678727 4.211367 32 H 6.502684 7.732917 9.810354 9.939928 11.273120 33 H 4.633243 5.290996 6.669697 7.266784 8.715824 34 H 3.878453 4.599875 6.240629 6.583579 7.951023 35 H 6.010310 7.079889 9.171793 8.915669 9.956348 36 H 1.080690 2.083324 4.442334 3.854890 4.912696 37 H 4.819447 3.473734 1.077451 2.232051 2.933615 38 H 6.184220 4.827475 2.704256 2.736344 2.159460 39 H 8.132177 6.856277 5.044711 4.638582 3.393256 40 H 6.936707 6.178733 5.902650 4.610804 3.394536 41 H 4.465535 3.770849 4.061365 2.659473 2.142536 42 H 2.684683 3.865728 6.051542 5.869863 7.065109 43 H 2.813185 3.526440 5.232229 5.432833 6.754595 26 27 28 29 30 26 C 0.000000 27 C 1.382350 0.000000 28 C 2.403235 1.397355 0.000000 29 C 2.786046 2.424153 1.398212 0.000000 30 C 2.413046 2.784918 2.402420 1.381213 0.000000 31 C 3.707857 2.444848 1.428003 2.446486 3.707644 32 H 12.425329 13.664690 13.857974 12.840824 11.518494 33 H 9.578221 10.928732 11.474474 10.772861 9.401874 34 H 8.946857 10.225926 10.607183 9.789337 8.447730 35 H 11.195873 12.224753 12.144204 11.016430 9.869591 36 H 6.234907 7.305245 7.293873 6.206402 4.909562 37 H 2.874564 4.204873 5.250225 5.291664 4.305944 38 H 1.080131 2.124071 3.375577 3.866087 3.399036 39 H 2.140978 1.079806 2.151350 3.401734 3.864708 40 H 3.866013 3.401503 2.151857 1.079987 2.141011 41 H 3.387528 3.864504 3.385327 2.139528 1.079662 42 H 8.260390 9.410334 9.524086 8.513241 7.227922 43 H 7.752901 9.006949 9.373236 8.572359 7.246905 31 32 33 34 35 31 C 0.000000 32 H 15.211785 0.000000 33 H 12.894090 4.154527 0.000000 34 H 11.992309 5.009047 3.572470 0.000000 35 H 13.353209 5.625710 7.020827 4.248771 0.000000 36 H 8.610153 6.653477 5.401951 4.511551 5.828124 37 H 6.580276 10.666520 7.292060 6.988547 10.099191 38 H 4.566913 12.444674 9.314699 8.853989 11.464346 39 H 2.665377 14.558793 11.651513 11.032572 13.185934 40 H 2.667083 13.165243 11.392739 10.308151 11.142398 41 H 4.583014 10.754529 8.960153 7.903035 9.014747 42 H 10.847264 4.578767 3.826729 4.525615 6.122702 43 H 10.749327 5.144547 2.779522 4.438565 7.173200 36 37 38 39 40 36 H 0.000000 37 H 5.516875 0.000000 38 H 6.585836 2.201849 0.000000 39 H 8.302192 4.645047 2.446174 0.000000 40 H 6.530794 6.313297 4.946020 4.292151 0.000000 41 H 4.103892 4.788095 4.288536 4.944307 2.472271 42 H 2.671588 7.020148 8.425879 10.337581 8.855467 43 H 3.372211 6.051187 7.700927 9.821582 9.108301 41 42 43 41 H 0.000000 42 H 6.496075 0.000000 43 H 6.740009 1.779699 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355825 0.0584234 0.0556235 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0555143833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0203229694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.001255 -0.000701 0.000402 Rot= 1.000000 0.000012 -0.000003 -0.000045 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2522 798. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3314 2647. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603739 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011295 0.000012164 -0.000010789 2 9 -0.000003186 0.000000605 -0.000003455 3 9 -0.000008129 -0.000008465 -0.000007942 4 8 0.000006152 0.000007789 0.000009825 5 1 -0.000005196 0.000000536 -0.000000083 6 7 -0.000008827 0.000003420 -0.000009670 7 7 -0.000010683 0.000002677 -0.000000201 8 7 0.000010349 -0.000001194 -0.000005996 9 7 -0.000003705 0.000009521 0.000006104 10 7 0.000006203 -0.000001925 -0.000002758 11 6 0.000006600 -0.000005237 0.000000576 12 6 -0.000003911 0.000001962 0.000012133 13 6 -0.000001941 0.000005627 0.000000298 14 6 -0.000015646 -0.000017936 0.000005744 15 6 0.000000242 0.000007894 0.000001053 16 6 -0.000000393 -0.000002892 0.000000845 17 6 0.000001769 0.000010412 0.000007303 18 6 -0.000002433 -0.000005955 -0.000002280 19 6 -0.000007452 0.000004479 -0.000005753 20 6 0.000019209 0.000003481 0.000017771 21 6 0.000010002 0.000002368 -0.000014254 22 6 0.000007815 -0.000023440 0.000000274 23 6 0.000008790 -0.000005368 0.000001865 24 6 -0.000006189 0.000002546 -0.000000490 25 6 0.000001738 0.000003644 -0.000003152 26 6 -0.000000167 0.000000263 0.000002966 27 6 0.000002177 0.000001428 -0.000002804 28 6 0.000005303 -0.000003333 -0.000004706 29 6 0.000002467 -0.000002714 0.000003814 30 6 0.000002623 -0.000002425 -0.000001160 31 6 -0.000002073 0.000002458 0.000008632 32 1 -0.000001317 -0.000000331 -0.000001822 33 1 -0.000001387 -0.000002592 -0.000001853 34 1 -0.000005907 0.000000908 -0.000006293 35 1 -0.000001208 0.000005257 0.000001276 36 1 0.000001386 0.000002588 0.000003448 37 1 -0.000000143 -0.000001115 -0.000000297 38 1 0.000000702 -0.000002157 -0.000001414 39 1 0.000001338 -0.000001655 0.000001462 40 1 0.000003119 0.000000734 0.000001461 41 1 0.000002103 0.000000447 0.000000579 42 1 0.000001419 0.000000160 0.000000917 43 1 -0.000000317 -0.000004634 -0.000001174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023440 RMS 0.000006197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015363 RMS 0.000003452 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -4.43D-09 DEPred=-1.14D-08 R= 3.88D-01 Trust test= 3.88D-01 RLast= 2.83D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00058 0.00423 0.00575 0.00728 0.01167 Eigenvalues --- 0.01260 0.01539 0.01594 0.01720 0.01839 Eigenvalues --- 0.01858 0.01901 0.01956 0.02074 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02203 0.02223 Eigenvalues --- 0.02225 0.02236 0.02238 0.02253 0.02259 Eigenvalues --- 0.02275 0.02346 0.02371 0.02481 0.02507 Eigenvalues --- 0.02553 0.02589 0.03590 0.04151 0.05353 Eigenvalues --- 0.05522 0.05785 0.06180 0.06716 0.07735 Eigenvalues --- 0.07931 0.08350 0.09205 0.12087 0.12775 Eigenvalues --- 0.15802 0.15918 0.15954 0.15980 0.16001 Eigenvalues --- 0.16004 0.16008 0.16030 0.16085 0.16137 Eigenvalues --- 0.16288 0.17281 0.19774 0.22043 0.22163 Eigenvalues --- 0.22990 0.23125 0.23462 0.23667 0.23780 Eigenvalues --- 0.23917 0.24059 0.24828 0.24982 0.25055 Eigenvalues --- 0.25143 0.25226 0.25763 0.25881 0.27245 Eigenvalues --- 0.28175 0.28424 0.32848 0.34098 0.34891 Eigenvalues --- 0.35126 0.35429 0.35523 0.35775 0.35811 Eigenvalues --- 0.35878 0.35947 0.35951 0.36118 0.36181 Eigenvalues --- 0.36323 0.36520 0.36773 0.38524 0.40550 Eigenvalues --- 0.41363 0.41565 0.42240 0.42958 0.43410 Eigenvalues --- 0.43744 0.45372 0.46000 0.46289 0.46770 Eigenvalues --- 0.47084 0.47314 0.47359 0.48296 0.49437 Eigenvalues --- 0.50213 0.51834 0.52491 0.52579 0.54127 Eigenvalues --- 0.54612 0.55434 0.56225 0.57335 0.59446 Eigenvalues --- 0.61595 0.67805 1.29205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.82321229D-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: 1.09517 -0.09517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020298 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 3.33875 -0.00001 -0.00000 -0.00003 -0.00003 3.33871 R2 3.17009 0.00000 -0.00000 -0.00001 -0.00001 3.17008 R3 2.54887 0.00000 -0.00000 0.00001 0.00001 2.54888 R4 2.60200 -0.00001 0.00000 -0.00002 -0.00002 2.60198 R5 1.82361 0.00000 -0.00000 -0.00000 -0.00000 1.82361 R6 2.66062 -0.00001 0.00000 -0.00001 -0.00000 2.66062 R7 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R8 2.49017 0.00001 0.00000 0.00001 0.00002 2.49019 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 -0.00000 0.00000 0.00000 2.48889 R11 2.53985 -0.00000 -0.00000 -0.00001 -0.00001 2.53984 R12 2.71937 0.00000 0.00000 0.00001 0.00001 2.71938 R13 2.53282 0.00001 -0.00000 0.00001 0.00000 2.53283 R14 2.51941 -0.00000 0.00000 0.00000 0.00001 2.51942 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92179 0.00000 -0.00000 0.00000 -0.00000 2.92179 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 0.00000 2.05593 R21 2.93992 0.00000 -0.00000 0.00000 -0.00000 2.93992 R22 2.78210 -0.00002 -0.00000 -0.00003 -0.00003 2.78207 R23 2.63451 0.00001 0.00000 0.00001 0.00001 2.63452 R24 2.62781 -0.00000 0.00000 0.00000 0.00001 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00001 0.00000 -0.00001 -0.00001 2.63043 R28 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58095 0.00001 -0.00000 0.00001 0.00001 2.58096 R31 2.60204 -0.00000 0.00000 0.00000 0.00000 2.60204 R32 2.04221 0.00000 0.00000 0.00000 0.00001 2.04221 R33 2.65185 0.00001 0.00000 0.00001 0.00001 2.65185 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 -0.00000 -0.00001 -0.00001 2.77336 R36 2.64016 0.00000 -0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 -0.00000 -0.00000 -0.00001 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 -0.00000 0.00000 0.00000 2.04115 R40 2.64062 -0.00000 -0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 -0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69853 0.00000 0.00000 0.00001 0.00001 2.69854 R44 2.61011 0.00000 0.00000 0.00000 0.00001 2.61012 R45 2.04088 0.00000 -0.00000 0.00000 -0.00000 2.04088 R46 2.04026 0.00000 -0.00000 0.00000 0.00000 2.04027 A1 1.55284 -0.00000 0.00000 0.00000 0.00000 1.55284 A2 1.90680 -0.00000 -0.00000 -0.00000 -0.00001 1.90680 A3 1.78885 -0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78507 -0.00000 0.00000 0.00000 0.00000 1.78507 A5 1.91585 0.00000 0.00000 0.00001 0.00001 1.91585 A6 2.10700 0.00000 0.00000 0.00001 0.00001 2.10701 A7 2.25362 -0.00001 0.00000 -0.00002 -0.00002 2.25360 A8 1.95732 -0.00001 0.00000 -0.00001 -0.00001 1.95731 A9 2.01039 0.00000 -0.00000 -0.00000 -0.00000 2.01038 A10 2.15088 -0.00000 -0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00001 0.00001 2.12190 A12 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A13 2.21962 -0.00000 0.00000 -0.00000 0.00000 2.21962 A14 2.13905 0.00000 -0.00000 0.00000 0.00000 2.13906 A15 1.93019 -0.00000 -0.00000 -0.00001 -0.00001 1.93019 A16 1.87867 0.00000 -0.00000 0.00000 0.00000 1.87867 A17 1.91748 -0.00000 -0.00000 -0.00001 -0.00001 1.91747 A18 1.92791 0.00000 0.00000 0.00002 0.00002 1.92793 A19 1.88813 0.00000 0.00000 0.00000 0.00000 1.88813 A20 1.92174 0.00000 -0.00000 -0.00000 -0.00001 1.92174 A21 1.83137 0.00000 -0.00000 0.00001 0.00001 1.83138 A22 1.95222 0.00000 -0.00000 0.00002 0.00002 1.95225 A23 1.95689 -0.00000 0.00000 -0.00002 -0.00002 1.95687 A24 1.91917 -0.00000 0.00000 0.00000 0.00001 1.91918 A25 1.94975 -0.00000 0.00001 -0.00001 -0.00001 1.94974 A26 1.85620 0.00000 -0.00001 -0.00000 -0.00001 1.85619 A27 2.09248 0.00001 0.00000 0.00001 0.00002 2.09249 A28 2.12492 -0.00001 -0.00000 -0.00000 -0.00000 2.12492 A29 2.06263 -0.00000 -0.00000 -0.00001 -0.00001 2.06262 A30 2.06552 -0.00000 0.00000 0.00000 0.00001 2.06553 A31 2.13939 0.00001 -0.00000 0.00002 0.00002 2.13941 A32 2.07670 -0.00001 -0.00000 -0.00003 -0.00003 2.07668 A33 2.06187 -0.00000 -0.00000 -0.00000 -0.00001 2.06186 A34 2.08886 -0.00000 0.00000 0.00000 0.00001 2.08886 A35 2.13152 0.00000 -0.00000 0.00000 -0.00000 2.13152 A36 2.08584 -0.00000 0.00000 -0.00000 -0.00000 2.08584 A37 2.05564 0.00000 -0.00000 0.00000 0.00000 2.05564 A38 2.14083 -0.00000 0.00000 -0.00000 -0.00000 2.14083 A39 2.05610 0.00000 -0.00000 0.00000 -0.00000 2.05610 A40 2.03511 -0.00000 -0.00000 0.00000 -0.00000 2.03510 A41 2.08678 0.00000 0.00000 0.00000 0.00000 2.08678 A42 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A43 2.22635 -0.00002 0.00000 -0.00002 -0.00002 2.22633 A44 2.04275 0.00001 -0.00000 0.00003 0.00002 2.04277 A45 2.01405 0.00000 -0.00000 -0.00000 -0.00001 2.01404 A46 1.96816 0.00001 -0.00000 0.00001 0.00001 1.96817 A47 2.19328 -0.00001 0.00000 -0.00001 -0.00000 2.19327 A48 2.12041 0.00000 -0.00000 -0.00000 -0.00000 2.12041 A49 1.95299 -0.00000 0.00000 0.00000 0.00000 1.95300 A50 2.10027 -0.00000 -0.00000 -0.00000 -0.00001 2.10026 A51 2.22990 0.00000 0.00000 0.00000 0.00001 2.22991 A52 1.99344 0.00000 -0.00000 -0.00000 -0.00001 1.99343 A53 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00001 2.18867 A55 2.12093 -0.00000 0.00000 -0.00001 -0.00001 2.12092 A56 2.07880 0.00000 0.00000 0.00001 0.00001 2.07881 A57 2.08345 0.00000 -0.00000 0.00000 0.00000 2.08346 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A60 2.07172 0.00000 -0.00000 0.00000 0.00000 2.07172 A61 2.08855 0.00000 -0.00000 -0.00000 -0.00000 2.08855 A62 2.09991 0.00000 -0.00000 0.00000 -0.00000 2.09991 A63 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09152 0.00000 -0.00000 0.00000 0.00000 2.09152 A66 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A67 2.08773 0.00000 -0.00000 -0.00000 -0.00000 2.08772 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07940 0.00000 0.00000 0.00001 0.00001 2.07940 A72 2.09940 0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 3.14188 0.00000 0.00000 0.00001 0.00001 3.14189 A74 3.14122 0.00000 0.00000 0.00003 0.00003 3.14126 D1 -0.00568 -0.00001 0.00001 -0.00014 -0.00012 -0.00581 D2 3.08075 -0.00000 0.00001 -0.00004 -0.00003 3.08072 D3 0.00197 0.00001 -0.00001 0.00014 0.00013 0.00210 D4 3.13750 0.00000 0.00001 0.00004 0.00005 3.13755 D5 -2.84965 -0.00000 0.00003 0.00011 0.00013 -2.84952 D6 -0.76952 0.00000 0.00003 0.00013 0.00016 -0.76936 D7 1.31391 0.00000 0.00002 0.00013 0.00015 1.31406 D8 0.00326 -0.00000 0.00001 -0.00010 -0.00009 0.00318 D9 3.13682 -0.00000 -0.00000 -0.00000 -0.00000 3.13682 D10 -0.01135 0.00000 -0.00001 0.00005 0.00004 -0.01131 D11 3.13325 0.00000 -0.00001 0.00003 0.00002 3.13327 D12 -0.01275 -0.00000 0.00001 -0.00007 -0.00006 -0.01281 D13 -3.04094 0.00000 -0.00000 0.00001 0.00001 -3.04094 D14 0.00586 0.00000 -0.00002 0.00011 0.00009 0.00596 D15 -3.12784 0.00000 -0.00000 0.00001 0.00001 -3.12783 D16 0.01596 0.00000 -0.00000 0.00001 0.00001 0.01597 D17 -3.12848 0.00000 -0.00000 0.00003 0.00003 -3.12845 D18 3.03184 -0.00000 0.00001 -0.00007 -0.00006 3.03178 D19 -0.11260 -0.00000 0.00001 -0.00005 -0.00004 -0.11264 D20 1.75950 -0.00000 0.00000 -0.00009 -0.00009 1.75941 D21 -0.34803 -0.00000 0.00000 -0.00011 -0.00011 -0.34814 D22 -2.44063 -0.00000 0.00001 -0.00010 -0.00010 -2.44073 D23 -1.24440 0.00000 -0.00001 -0.00000 -0.00001 -1.24442 D24 2.93126 0.00000 -0.00001 -0.00002 -0.00003 2.93122 D25 0.83865 0.00000 -0.00001 -0.00001 -0.00002 0.83863 D26 0.00794 0.00000 -0.00001 0.00009 0.00008 0.00803 D27 -3.08110 0.00000 -0.00001 0.00000 -0.00000 -3.08111 D28 -0.00652 0.00000 0.00000 0.00001 0.00001 -0.00651 D29 -3.13879 -0.00000 0.00000 -0.00003 -0.00003 -3.13882 D30 1.21154 0.00000 -0.00001 0.00006 0.00006 1.21160 D31 -0.89062 -0.00000 -0.00001 0.00003 0.00002 -0.89060 D32 -2.94735 -0.00000 -0.00000 0.00004 0.00004 -2.94732 D33 -2.99369 0.00000 -0.00001 0.00008 0.00007 -2.99362 D34 1.18733 -0.00000 -0.00001 0.00004 0.00003 1.18736 D35 -0.86940 -0.00000 -0.00000 0.00005 0.00005 -0.86935 D36 -0.88915 0.00000 -0.00000 0.00008 0.00007 -0.88907 D37 -2.99131 -0.00000 -0.00001 0.00004 0.00004 -2.99127 D38 1.23514 0.00000 -0.00000 0.00005 0.00005 1.23520 D39 -0.06871 -0.00000 0.00001 -0.00003 -0.00002 -0.06873 D40 -3.12347 -0.00000 0.00000 -0.00006 -0.00006 -3.12353 D41 1.95879 0.00000 0.00001 0.00000 0.00001 1.95880 D42 -1.09597 0.00000 0.00000 -0.00003 -0.00003 -1.09600 D43 -2.21055 -0.00000 0.00002 -0.00001 0.00000 -2.21055 D44 1.01788 -0.00000 0.00001 -0.00005 -0.00004 1.01783 D45 0.10539 -0.00001 -0.00000 -0.00019 -0.00019 0.10520 D46 -3.02626 -0.00000 -0.00000 -0.00017 -0.00017 -3.02642 D47 -1.94476 -0.00000 -0.00001 -0.00018 -0.00019 -1.94495 D48 1.20677 -0.00000 -0.00001 -0.00016 -0.00016 1.20661 D49 2.24429 -0.00000 -0.00001 -0.00018 -0.00018 2.24411 D50 -0.88736 -0.00000 -0.00001 -0.00015 -0.00016 -0.88752 D51 -3.08634 -0.00000 -0.00001 -0.00006 -0.00007 -3.08641 D52 -0.00556 -0.00000 -0.00001 -0.00005 -0.00005 -0.00562 D53 -0.02851 -0.00000 -0.00000 -0.00003 -0.00003 -0.02854 D54 3.05227 -0.00000 0.00000 -0.00001 -0.00001 3.05225 D55 0.04017 0.00000 0.00001 0.00009 0.00010 0.04027 D56 3.13483 0.00000 0.00002 0.00011 0.00013 3.13496 D57 -3.01602 -0.00000 0.00001 0.00005 0.00006 -3.01596 D58 0.07864 0.00000 0.00001 0.00007 0.00008 0.07873 D59 3.13613 -0.00000 -0.00000 -0.00004 -0.00004 3.13609 D60 -0.05229 -0.00000 -0.00001 -0.00003 -0.00003 -0.05232 D61 0.05312 -0.00000 -0.00001 -0.00006 -0.00006 0.05306 D62 -3.13529 -0.00000 -0.00001 -0.00004 -0.00006 -3.13535 D63 -3.10153 0.00000 0.00001 0.00006 0.00006 -3.10147 D64 0.08389 0.00000 0.00001 0.00006 0.00007 0.08396 D65 0.08759 0.00000 0.00001 0.00004 0.00005 0.08764 D66 -3.01018 0.00000 0.00001 0.00005 0.00006 -3.01012 D67 -0.03847 0.00000 -0.00000 -0.00001 -0.00001 -0.03848 D68 3.05706 0.00000 -0.00001 -0.00001 -0.00001 3.05705 D69 3.04908 0.00000 -0.00000 -0.00003 -0.00004 3.04904 D70 -0.04427 -0.00000 -0.00001 -0.00005 -0.00006 -0.04433 D71 0.08638 -0.00000 0.00001 -0.00010 -0.00009 0.08629 D72 -3.11486 0.00000 0.00001 0.00001 0.00001 -3.11485 D73 -3.06502 -0.00001 0.00001 -0.00012 -0.00011 -3.06513 D74 0.01693 -0.00000 0.00001 -0.00002 -0.00001 0.01692 D75 0.00211 -0.00000 0.00001 -0.00012 -0.00011 0.00200 D76 3.13384 -0.00000 0.00001 -0.00007 -0.00006 3.13377 D77 -3.13287 -0.00000 -0.00001 -0.00001 -0.00003 -3.13289 D78 -0.00114 0.00000 -0.00001 0.00003 0.00002 -0.00112 D79 -3.08783 0.00000 -0.00013 0.00004 -0.00009 -3.08792 D80 0.05481 0.00000 -0.00012 0.00004 -0.00008 0.05472 D81 0.06420 -0.00000 -0.00013 -0.00001 -0.00014 0.06406 D82 -3.07635 -0.00000 -0.00013 -0.00001 -0.00014 -3.07648 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.00773 0.00000 -0.00001 0.00000 -0.00001 0.00772 D85 0.00209 0.00000 -0.00000 0.00000 0.00000 0.00209 D86 -3.13491 0.00000 -0.00001 0.00000 -0.00001 -3.13492 D87 3.13862 -0.00000 -0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 0.00000 -0.00000 0.00000 -0.00000 -0.00155 D89 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D90 3.14107 -0.00000 0.00000 -0.00000 0.00000 3.14107 D91 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 -0.00000 0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00001 0.00000 0.00001 3.13646 D94 -0.00386 0.00000 0.00001 0.00000 0.00001 -0.00385 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14094 -0.00000 -0.00000 -0.00000 -0.00001 3.14093 D97 3.13936 -0.00000 0.00000 -0.00000 0.00000 3.13936 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 0.00000 -0.00000 0.00000 0.00000 0.00111 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14079 0.00000 0.00000 0.00000 0.00001 -3.14079 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 0.00000 -0.00000 0.00000 0.00000 -3.14051 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000953 0.000006 NO RMS Displacement 0.000203 0.000004 NO Predicted change in Energy=-7.084607D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233622 5.343830 7.762203 2 9 0 -0.194093 7.364237 1.411624 3 9 0 2.991041 10.101151 4.849259 4 8 0 2.755002 5.899310 5.089517 5 1 0 1.811792 5.708160 5.018355 6 7 0 4.878177 6.224163 1.533730 7 7 0 4.822280 8.232145 2.564833 8 7 0 4.703171 7.230481 3.464141 9 7 0 1.900107 7.716673 8.766761 10 7 0 -0.130800 9.169780 15.926198 11 6 0 4.928254 7.576340 1.427580 12 6 0 4.726883 6.045429 2.830506 13 6 0 4.437057 7.514151 4.849612 14 6 0 2.941364 7.292388 5.172539 15 6 0 2.057313 8.057161 4.145947 16 6 0 1.276692 7.346149 3.235626 17 6 0 0.554619 8.056663 2.294379 18 6 0 0.537597 9.448315 2.270437 19 6 0 1.343744 10.155337 3.146202 20 6 0 2.095294 9.442921 4.036707 21 6 0 2.586585 7.821016 6.499973 22 6 0 2.230648 7.104939 7.620914 23 6 0 1.795558 5.502593 9.373728 24 6 0 1.660165 6.847933 9.749200 25 6 0 1.278831 7.323809 11.084109 26 6 0 1.083694 6.438344 12.147026 27 6 0 0.721056 6.909037 13.395159 28 6 0 0.549511 8.281536 13.593682 29 6 0 0.744308 9.176028 12.536832 30 6 0 1.106369 8.695324 11.293613 31 6 0 0.174145 8.771683 14.881338 32 1 0 5.052910 8.090753 0.489255 33 1 0 4.634566 5.108442 3.351243 34 1 0 1.258529 6.267519 3.203670 35 1 0 -0.148539 9.934374 1.583104 36 1 0 2.594467 8.895075 6.619272 37 1 0 1.647030 4.628505 9.985948 38 1 0 1.216757 5.374952 12.012208 39 1 0 0.571637 6.221847 14.214565 40 1 0 0.610851 10.235949 12.695353 41 1 0 1.258603 9.376266 10.469712 42 1 0 4.715283 8.544860 5.032963 43 1 0 5.022922 6.850439 5.481977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092652 0.000000 3 F 5.629478 5.427072 0.000000 4 O 2.779145 4.936606 4.215318 0.000000 5 H 2.799889 4.446873 4.551659 0.965012 0.000000 6 N 6.823675 5.200250 5.439215 4.154157 4.670288 7 N 6.485073 5.219880 3.473503 4.011207 4.631772 8 N 5.303910 5.311676 3.618106 2.865174 3.618441 9 N 2.598221 7.655581 4.714095 4.189961 4.253524 10 N 9.320901 14.626580 11.546077 11.681501 11.607649 11 C 7.236891 5.126761 4.672832 4.576597 5.108434 12 C 5.570478 5.288524 4.851535 3.002132 3.660354 13 C 4.248365 5.769730 2.963703 2.344051 3.190940 14 C 3.317248 4.897013 2.827742 1.407938 1.951790 15 C 4.524440 3.609085 2.354653 2.456301 2.517774 16 C 5.041319 2.343186 3.623926 2.777707 2.479408 17 C 6.330530 1.348807 4.079644 4.160367 3.809986 18 C 7.062775 2.369875 3.618827 5.045744 4.812836 19 C 6.726808 3.628214 2.370006 4.886910 4.847825 20 C 5.540849 4.056265 1.376906 3.755104 3.872009 21 C 2.802545 5.816538 2.843845 2.389708 2.694375 22 C 1.766770 6.670974 4.151813 2.852448 2.983244 23 C 1.677533 8.415435 6.561001 4.408217 4.360252 24 C 2.557213 8.556870 6.030263 4.879672 4.868569 25 C 3.983340 9.784074 7.036948 6.335882 6.299820 26 C 4.663364 10.850755 8.385197 7.272706 7.202863 27 C 6.038867 12.027045 9.400788 8.610468 8.532447 28 C 6.743330 12.239156 9.259427 9.102748 9.041673 29 C 6.300863 11.310767 8.062408 8.381066 8.348241 30 C 4.997406 10.055681 6.859886 7.001892 6.985674 31 C 8.165397 13.548052 10.504523 10.525736 10.456840 32 H 8.269809 5.376767 5.225193 5.589742 6.057586 33 H 5.027575 5.671568 5.465563 2.679520 3.332714 34 H 4.752287 2.554277 4.517333 2.435453 1.977894 35 H 8.057856 2.576254 4.533491 6.083357 5.788327 36 H 3.748045 6.102387 2.178264 3.367570 3.651294 37 H 2.408489 9.186567 7.625077 5.178570 5.086234 38 H 4.370071 10.877506 8.763154 7.110893 7.027024 39 H 6.720571 12.876595 10.421682 9.388163 9.293661 40 H 7.134576 11.671213 8.200284 9.014020 8.993299 41 H 4.953968 9.391888 5.925900 6.578368 6.593809 42 H 4.884054 6.213690 2.329979 3.293150 4.059230 43 H 3.905060 6.636942 3.885357 2.490407 3.439637 6 7 8 9 10 6 N 0.000000 7 N 2.257939 0.000000 8 N 2.183985 1.351396 0.000000 9 N 7.963242 6.875225 6.017585 0.000000 10 N 15.521264 14.280694 13.506703 7.582456 0.000000 11 C 1.357261 1.317063 2.077946 7.940588 15.438361 12 C 1.317750 2.204860 1.344025 6.784013 14.312784 13 C 3.585210 2.425722 1.439033 4.671315 12.095337 14 C 4.258319 3.349794 2.454877 3.765988 11.340369 15 C 4.259206 3.189919 2.854614 4.636008 12.033290 16 C 4.138356 3.715662 3.436037 5.578475 12.897956 17 C 4.757079 4.279822 4.388781 6.619490 13.694353 18 C 5.456970 4.463659 4.867825 6.859828 13.674945 19 C 5.526881 4.017073 4.465603 6.152016 12.902476 20 C 4.936571 3.326987 3.467527 5.038992 12.099177 21 C 5.697798 4.544523 3.747659 2.370752 9.902376 22 C 6.696192 5.792331 4.838170 1.340314 8.877936 23 C 8.455103 7.935524 6.809040 2.298150 7.752031 24 C 8.845261 7.970580 6.993440 1.333217 6.837677 25 C 10.265196 9.271416 8.354563 2.431137 5.370335 26 C 11.273243 10.440937 9.440370 3.704976 4.818494 27 C 12.587462 11.656183 10.704470 4.844017 3.498968 28 C 12.977387 11.827701 10.998419 5.044041 2.586973 29 C 12.119019 10.814875 10.088185 4.204643 3.500522 30 C 10.751209 9.498112 8.739759 2.823608 4.818354 31 C 14.379723 13.175453 12.379006 6.440501 1.158966 32 H 2.146071 2.093133 3.116461 8.865506 16.319753 33 H 2.146517 3.226639 2.126147 6.603633 14.047514 34 H 3.986531 4.119246 3.586182 5.784431 13.123112 35 H 6.247878 5.345130 5.864164 7.792308 14.363469 36 H 6.181572 4.673446 4.143954 2.546071 9.701619 37 H 9.188385 8.839761 7.657953 3.329752 7.685729 38 H 11.132190 10.507913 9.416343 4.059994 5.615688 39 H 13.392156 12.562862 11.561078 5.803267 3.480433 40 H 12.605012 11.152524 10.535426 4.841773 3.482114 41 H 10.143414 8.746194 8.096139 2.462888 5.634387 42 H 4.202000 2.490162 2.046691 4.748932 11.938911 43 H 4.000228 3.234052 2.078060 4.614341 11.875266 11 12 13 14 15 11 C 0.000000 12 C 2.086250 0.000000 13 C 3.457665 2.513549 0.000000 14 C 4.248892 3.198140 1.546143 0.000000 15 C 3.982840 3.592221 2.540312 1.555736 0.000000 16 C 4.081167 3.709422 3.552616 2.554536 1.394127 17 C 4.484500 4.662648 4.679408 3.816343 2.384616 18 C 4.846913 5.426179 5.059538 4.341464 2.786105 19 C 4.738523 5.332601 4.409768 3.854206 2.431257 20 C 4.279875 4.463533 3.140832 2.575022 1.390578 21 C 5.592178 4.604190 2.498421 1.472208 2.424321 22 C 6.771756 5.504703 3.565923 2.556324 3.607238 23 C 8.789510 7.190347 5.611729 4.708102 5.824434 24 C 8.969969 7.610328 5.671062 4.773346 5.745990 25 C 10.326210 9.035777 6.991393 6.140982 7.020109 26 C 11.444745 10.011230 8.102756 7.267998 8.221056 27 C 12.703100 11.331564 9.338158 8.525737 9.415502 28 C 12.949314 11.759956 9.600034 8.809939 9.569928 29 C 11.978309 10.948713 8.688589 7.912519 8.566376 30 C 10.639434 9.578843 7.349409 6.542399 7.238832 31 C 14.319009 13.167477 10.972208 10.203264 10.922706 32 H 1.077318 3.125876 4.441223 5.198958 4.727169 33 H 3.142810 1.075934 2.841048 3.309634 3.996090 34 H 4.281868 3.495434 3.790285 2.785451 2.174571 35 H 5.599852 6.360003 6.128233 5.423249 3.867541 36 H 5.842883 5.198309 2.904098 2.186773 2.666078 37 H 9.628179 7.917924 6.518677 5.651591 6.784514 38 H 11.430471 9.852622 8.139366 7.309713 8.353373 39 H 13.576514 12.119982 10.213416 9.408501 10.341793 40 H 12.356221 11.481175 9.143505 8.407649 8.940454 41 H 9.923015 9.026677 6.719789 5.935846 6.509069 42 H 3.739275 3.331382 1.083231 2.175996 2.844197 43 H 4.119955 2.786750 1.087950 2.150338 3.469292 16 17 18 19 20 16 C 0.000000 17 C 1.382811 0.000000 18 C 2.428364 1.391962 0.000000 19 C 2.811410 2.398489 1.384455 0.000000 20 C 2.389203 2.707600 2.355028 1.365783 0.000000 21 C 3.549264 4.676690 4.973472 4.271006 2.989920 22 C 4.494326 5.664523 6.081565 5.487675 4.281474 23 C 6.429947 7.627607 8.222404 7.786800 6.640770 24 C 6.543846 7.632667 7.997127 7.391794 6.289346 25 C 7.848515 8.849909 9.096359 8.428056 7.404263 26 C 8.959598 9.998676 10.339494 9.741586 8.707932 27 C 10.184100 11.161185 11.412318 10.768812 9.792329 28 C 10.425597 11.301541 11.383206 10.643861 9.750591 29 C 9.494436 10.305183 10.272085 9.460566 8.610953 30 C 8.171930 9.038724 9.072387 8.280598 7.362035 31 C 11.784328 12.612991 12.634269 11.874169 11.033921 32 H 4.728299 4.847088 5.040202 5.007972 4.812511 33 H 4.036833 5.143437 6.065294 6.028491 5.070057 34 H 1.079256 2.126813 3.392363 3.889176 3.387817 35 H 3.385413 2.127473 1.086031 2.172327 3.361023 36 H 3.947754 4.854751 4.842432 3.900613 2.686810 37 H 7.286260 8.491517 9.164634 8.798862 7.666356 38 H 8.995421 10.102781 10.580909 10.073444 8.996044 39 H 11.058854 12.060583 12.372285 11.771880 10.783582 40 H 9.913663 10.626980 10.454884 9.577574 8.820692 41 H 7.513568 8.311017 8.231230 7.365325 6.487530 42 H 4.060941 5.004929 5.089287 4.185783 2.943363 43 H 4.396141 5.619741 6.097629 5.469419 4.169025 21 22 23 24 25 21 C 0.000000 22 C 1.376941 0.000000 23 C 3.776146 2.414368 0.000000 24 C 3.516052 2.218356 1.403301 0.000000 25 C 4.792884 3.598274 2.551321 1.467601 0.000000 26 C 6.004970 4.716518 3.012235 2.499930 1.397111 27 C 7.201075 5.971528 4.393694 3.765458 2.413317 28 C 7.394759 6.315423 5.204150 4.250743 2.783363 29 C 6.455517 5.537587 4.960291 3.745626 2.413884 30 C 5.092587 4.157168 3.788730 2.470780 1.398102 31 C 8.773307 7.727937 6.606793 5.678725 4.211369 32 H 6.502634 7.732888 9.810340 9.939915 11.273101 33 H 4.633226 5.291022 6.669756 7.266825 8.715849 34 H 3.878492 4.599819 6.240443 6.583476 7.950942 35 H 6.010223 7.079645 9.171369 8.915304 9.955979 36 H 1.080693 2.083324 4.442322 3.854888 4.912692 37 H 4.819431 3.473719 1.077452 2.232058 2.933631 38 H 6.184205 4.827452 2.704234 2.736328 2.159460 39 H 8.132176 6.856267 5.044701 4.638573 3.393258 40 H 6.936725 6.178746 5.902659 4.610806 3.394535 41 H 4.465553 3.770868 4.061385 2.659484 2.142538 42 H 2.684665 3.865782 6.051646 5.869940 7.065163 43 H 2.813196 3.526558 5.232427 5.432986 6.754715 26 27 28 29 30 26 C 0.000000 27 C 1.382351 0.000000 28 C 2.403233 1.397352 0.000000 29 C 2.786046 2.424152 1.398211 0.000000 30 C 2.413045 2.784920 2.402421 1.381216 0.000000 31 C 3.707859 2.444850 1.428006 2.446486 3.707647 32 H 12.425327 13.664690 13.857959 12.840794 11.518457 33 H 9.578263 10.928767 11.474483 10.772855 9.401869 34 H 8.946695 10.225794 10.607135 9.789370 8.447755 35 H 11.195403 12.224299 12.143851 11.016188 9.869348 36 H 6.234904 7.305249 7.293879 6.206411 4.909563 37 H 2.874564 4.204875 5.250232 5.291681 4.305963 38 H 1.080131 2.124074 3.375576 3.866086 3.399034 39 H 2.140979 1.079807 2.151350 3.401734 3.864710 40 H 3.866012 3.401502 2.151857 1.079987 2.141013 41 H 3.387530 3.864506 3.385326 2.139528 1.079662 42 H 8.260492 9.410424 9.524122 8.513228 7.227907 43 H 7.753078 9.007104 9.373325 8.572391 7.246938 31 32 33 34 35 31 C 0.000000 32 H 15.211774 0.000000 33 H 12.894099 4.154536 0.000000 34 H 11.992275 5.008948 3.572516 0.000000 35 H 13.352865 5.625879 7.020971 4.248752 0.000000 36 H 8.610165 6.653419 5.401908 4.511664 5.828139 37 H 6.580286 10.666506 7.292120 6.988319 10.098718 38 H 4.566917 12.444681 9.314760 8.853743 11.463794 39 H 2.665380 14.558803 11.651558 11.032393 13.185420 40 H 2.667081 13.165203 11.392717 10.308248 11.142248 41 H 4.583014 10.754480 8.960136 7.903143 9.014618 42 H 10.847298 4.578809 3.826705 4.525677 6.122830 43 H 10.749410 5.144565 2.779460 4.438596 7.173274 36 37 38 39 40 36 H 0.000000 37 H 5.516862 0.000000 38 H 6.585827 2.201828 0.000000 39 H 8.302196 4.645041 2.446178 0.000000 40 H 6.530807 6.313317 4.946019 4.292151 0.000000 41 H 4.103897 4.788124 4.288538 4.944310 2.472269 42 H 2.671495 7.020262 8.426023 10.337698 8.855414 43 H 3.372146 6.051396 7.701161 9.821769 9.108284 41 42 43 41 H 0.000000 42 H 6.496007 0.000000 43 H 6.739985 1.779696 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584239 0.0556247 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0657455365 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0305540014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000036 -0.000059 0.000037 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2906 547. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3231 372. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002210 0.000006347 -0.000005064 2 9 -0.000003273 0.000002249 -0.000000584 3 9 -0.000004598 -0.000005123 -0.000004573 4 8 0.000003522 0.000008658 0.000002612 5 1 -0.000006757 -0.000000267 -0.000002806 6 7 0.000000758 0.000000809 -0.000003626 7 7 0.000000597 0.000003939 0.000002099 8 7 0.000005362 0.000002236 -0.000002171 9 7 -0.000001125 0.000006134 0.000007743 10 7 0.000004728 -0.000002013 -0.000002122 11 6 -0.000007322 -0.000007799 0.000001615 12 6 -0.000005815 0.000000039 0.000000761 13 6 0.000000954 0.000005309 -0.000003450 14 6 -0.000008049 -0.000016713 0.000004381 15 6 -0.000003398 0.000009364 -0.000001932 16 6 -0.000001513 -0.000004717 0.000002523 17 6 0.000003035 0.000005869 0.000005538 18 6 -0.000001994 -0.000001268 -0.000002725 19 6 -0.000005860 0.000002450 -0.000004885 20 6 0.000013354 0.000000748 0.000014251 21 6 0.000004323 0.000005309 -0.000005728 22 6 -0.000000844 -0.000015155 -0.000003939 23 6 -0.000003639 -0.000004564 0.000004055 24 6 0.000002333 0.000002412 -0.000004414 25 6 0.000001785 0.000000567 -0.000001497 26 6 -0.000000665 0.000000916 0.000004620 27 6 0.000002800 -0.000001336 -0.000004196 28 6 0.000003255 -0.000000874 -0.000001711 29 6 0.000002858 -0.000003458 0.000001325 30 6 0.000001530 0.000000881 0.000000919 31 6 0.000001186 0.000001935 0.000006082 32 1 -0.000001365 -0.000000198 -0.000000661 33 1 -0.000001355 -0.000001947 -0.000002619 34 1 -0.000003804 0.000000785 -0.000004630 35 1 -0.000000149 0.000004756 0.000001603 36 1 0.000002212 0.000000897 0.000002101 37 1 -0.000000852 -0.000000222 -0.000000472 38 1 0.000000505 -0.000001618 -0.000000972 39 1 0.000001299 -0.000001337 0.000001246 40 1 0.000003115 0.000000690 0.000001500 41 1 0.000002260 -0.000000197 0.000000615 42 1 -0.000000355 -0.000000457 0.000000783 43 1 -0.000001250 -0.000004033 -0.000001595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016713 RMS 0.000004322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008899 RMS 0.000001974 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -8.20D-09 DEPred=-7.08D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.49D-04 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00088 0.00383 0.00559 0.00638 0.01162 Eigenvalues --- 0.01235 0.01493 0.01564 0.01634 0.01839 Eigenvalues --- 0.01859 0.01899 0.01974 0.02075 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02223 0.02225 Eigenvalues --- 0.02229 0.02236 0.02253 0.02258 0.02263 Eigenvalues --- 0.02301 0.02348 0.02358 0.02478 0.02509 Eigenvalues --- 0.02574 0.02599 0.03576 0.04542 0.05403 Eigenvalues --- 0.05546 0.05988 0.06456 0.06788 0.07559 Eigenvalues --- 0.07941 0.08355 0.09272 0.12029 0.12787 Eigenvalues --- 0.15771 0.15891 0.15960 0.15974 0.16001 Eigenvalues --- 0.16005 0.16008 0.16028 0.16084 0.16109 Eigenvalues --- 0.16225 0.16824 0.19856 0.22046 0.22296 Eigenvalues --- 0.22998 0.23084 0.23580 0.23749 0.23856 Eigenvalues --- 0.23988 0.24307 0.24430 0.24987 0.25016 Eigenvalues --- 0.25079 0.25282 0.25731 0.25882 0.26628 Eigenvalues --- 0.28197 0.28552 0.32899 0.34115 0.34898 Eigenvalues --- 0.35347 0.35491 0.35544 0.35782 0.35814 Eigenvalues --- 0.35879 0.35948 0.36004 0.36109 0.36193 Eigenvalues --- 0.36330 0.36483 0.37061 0.38791 0.40645 Eigenvalues --- 0.41354 0.42017 0.42225 0.42507 0.42962 Eigenvalues --- 0.44106 0.45460 0.45842 0.46242 0.46658 Eigenvalues --- 0.47087 0.47299 0.47421 0.48320 0.49691 Eigenvalues --- 0.50241 0.52118 0.52475 0.52677 0.54110 Eigenvalues --- 0.54383 0.54965 0.55795 0.56406 0.57659 Eigenvalues --- 0.61371 0.70670 1.29098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.59571025D-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: 1.51436 -0.51436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018206 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 3.33871 -0.00001 -0.00002 -0.00002 -0.00003 3.33868 R2 3.17008 0.00000 -0.00001 0.00001 0.00000 3.17008 R3 2.54888 0.00000 0.00000 0.00000 0.00001 2.54888 R4 2.60198 -0.00001 -0.00001 -0.00001 -0.00003 2.60195 R5 1.82361 0.00001 -0.00000 0.00001 0.00000 1.82361 R6 2.66062 -0.00001 -0.00000 -0.00002 -0.00002 2.66060 R7 2.56485 -0.00000 -0.00000 -0.00001 -0.00001 2.56485 R8 2.49019 -0.00000 0.00001 0.00000 0.00001 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 0.00000 -0.00001 0.00000 -0.00001 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 0.00000 2.71938 R13 2.53283 0.00001 0.00000 0.00001 0.00001 2.53283 R14 2.51942 -0.00000 0.00000 -0.00000 0.00000 2.51942 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92179 0.00000 -0.00000 0.00001 0.00001 2.92179 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93992 0.00000 -0.00000 0.00001 0.00001 2.93992 R22 2.78207 -0.00000 -0.00001 -0.00000 -0.00002 2.78205 R23 2.63452 0.00000 0.00000 0.00001 0.00001 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63042 R28 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58096 0.00001 0.00000 0.00001 0.00001 2.58097 R31 2.60204 0.00000 0.00000 0.00000 0.00001 2.60205 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65185 0.00000 0.00000 -0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 0.00000 2.03609 R35 2.77336 -0.00000 -0.00000 -0.00000 -0.00001 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 -0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 -0.00000 0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 -0.00000 -0.00000 -0.00000 2.64223 R43 2.69854 0.00000 0.00000 0.00000 0.00001 2.69855 R44 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 -0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55284 -0.00000 0.00000 0.00000 0.00000 1.55284 A2 1.90680 -0.00000 -0.00000 0.00001 0.00000 1.90680 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78507 -0.00000 0.00000 -0.00000 -0.00000 1.78507 A5 1.91585 0.00000 0.00000 -0.00000 0.00000 1.91585 A6 2.10701 0.00000 0.00001 0.00001 0.00001 2.10702 A7 2.25360 -0.00000 -0.00001 -0.00001 -0.00002 2.25358 A8 1.95731 -0.00000 -0.00000 -0.00001 -0.00001 1.95729 A9 2.01038 0.00000 -0.00000 0.00001 0.00000 2.01038 A10 2.15088 -0.00000 -0.00000 -0.00000 -0.00000 2.15088 A11 2.12190 -0.00000 0.00000 -0.00000 0.00000 2.12190 A12 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A13 2.21962 -0.00000 0.00000 -0.00001 -0.00001 2.21962 A14 2.13906 0.00000 0.00000 0.00001 0.00001 2.13906 A15 1.93019 0.00000 -0.00000 0.00001 0.00000 1.93019 A16 1.87867 0.00000 0.00000 0.00001 0.00001 1.87868 A17 1.91747 -0.00000 -0.00001 -0.00001 -0.00002 1.91745 A18 1.92793 -0.00000 0.00001 0.00000 0.00001 1.92794 A19 1.88813 -0.00000 0.00000 -0.00001 -0.00001 1.88812 A20 1.92174 0.00000 -0.00000 0.00000 -0.00000 1.92174 A21 1.83138 0.00000 0.00000 0.00002 0.00002 1.83140 A22 1.95225 -0.00000 0.00001 -0.00001 0.00000 1.95225 A23 1.95687 0.00000 -0.00001 0.00003 0.00002 1.95688 A24 1.91918 0.00000 0.00000 0.00001 0.00001 1.91919 A25 1.94974 -0.00000 -0.00000 -0.00001 -0.00001 1.94973 A26 1.85619 -0.00000 -0.00001 -0.00003 -0.00004 1.85615 A27 2.09249 0.00000 0.00001 -0.00000 0.00001 2.09250 A28 2.12492 -0.00000 -0.00000 -0.00000 -0.00001 2.12491 A29 2.06262 0.00000 -0.00001 0.00001 0.00000 2.06262 A30 2.06553 -0.00000 0.00000 -0.00001 -0.00000 2.06552 A31 2.13941 0.00001 0.00001 0.00002 0.00003 2.13945 A32 2.07668 -0.00000 -0.00001 -0.00002 -0.00003 2.07665 A33 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06186 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13152 0.00000 -0.00000 0.00001 0.00001 2.13152 A36 2.08584 -0.00000 -0.00000 -0.00000 -0.00000 2.08584 A37 2.05564 0.00000 0.00000 0.00001 0.00001 2.05565 A38 2.14083 -0.00000 -0.00000 -0.00001 -0.00001 2.14082 A39 2.05610 0.00000 -0.00000 0.00000 0.00000 2.05610 A40 2.03510 0.00000 -0.00000 0.00000 0.00000 2.03511 A41 2.08678 0.00000 0.00000 0.00001 0.00001 2.08679 A42 2.16036 -0.00000 -0.00000 -0.00001 -0.00001 2.16035 A43 2.22633 -0.00000 -0.00001 0.00001 -0.00000 2.22633 A44 2.04277 0.00000 0.00001 0.00000 0.00001 2.04278 A45 2.01404 -0.00000 -0.00000 -0.00001 -0.00001 2.01403 A46 1.96817 0.00000 0.00001 0.00001 0.00001 1.96818 A47 2.19327 0.00000 -0.00000 0.00001 0.00001 2.19328 A48 2.12041 -0.00000 -0.00000 -0.00002 -0.00002 2.12039 A49 1.95300 -0.00000 0.00000 -0.00001 -0.00001 1.95299 A50 2.10026 0.00000 -0.00000 0.00001 0.00000 2.10027 A51 2.22991 0.00000 0.00000 -0.00000 0.00000 2.22991 A52 1.99343 0.00000 -0.00000 0.00001 0.00000 1.99344 A53 2.10104 -0.00000 -0.00000 -0.00000 -0.00000 2.10104 A54 2.18867 -0.00000 0.00000 -0.00001 -0.00000 2.18867 A55 2.12092 -0.00000 -0.00001 -0.00001 -0.00001 2.12091 A56 2.07881 0.00000 0.00000 0.00000 0.00001 2.07882 A57 2.08346 -0.00000 0.00000 0.00000 0.00000 2.08346 A58 2.10338 0.00000 -0.00000 0.00000 -0.00000 2.10338 A59 2.10807 -0.00000 -0.00000 -0.00001 -0.00001 2.10806 A60 2.07172 0.00000 0.00000 0.00001 0.00001 2.07173 A61 2.08855 0.00000 -0.00000 -0.00000 -0.00000 2.08855 A62 2.09991 0.00000 -0.00000 0.00000 0.00000 2.09991 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09152 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09279 -0.00000 -0.00000 -0.00000 -0.00000 2.09278 A67 2.08772 0.00000 -0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 -0.00000 0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 -0.00000 -0.00000 -0.00000 2.10438 A71 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00001 3.14190 A74 3.14126 0.00000 0.00002 -0.00000 0.00001 3.14127 D1 -0.00581 0.00000 -0.00006 0.00008 0.00001 -0.00579 D2 3.08072 0.00000 -0.00002 0.00006 0.00004 3.08077 D3 0.00210 -0.00000 0.00006 -0.00008 -0.00001 0.00208 D4 3.13755 -0.00000 0.00003 -0.00005 -0.00002 3.13753 D5 -2.84952 -0.00000 0.00007 0.00011 0.00018 -2.84934 D6 -0.76936 0.00000 0.00008 0.00013 0.00021 -0.76915 D7 1.31406 0.00000 0.00008 0.00010 0.00017 1.31424 D8 0.00318 0.00000 -0.00004 0.00007 0.00003 0.00320 D9 3.13682 -0.00000 -0.00000 -0.00000 -0.00000 3.13682 D10 -0.01131 -0.00000 0.00002 -0.00005 -0.00003 -0.01134 D11 3.13327 -0.00000 0.00001 -0.00001 -0.00000 3.13327 D12 -0.01281 0.00000 -0.00003 0.00003 -0.00001 -0.01281 D13 -3.04094 0.00000 0.00000 0.00007 0.00007 -3.04087 D14 0.00596 -0.00000 0.00005 -0.00006 -0.00001 0.00594 D15 -3.12783 0.00000 0.00000 0.00001 0.00001 -3.12782 D16 0.01597 0.00000 0.00001 0.00002 0.00002 0.01599 D17 -3.12845 -0.00000 0.00001 -0.00002 -0.00000 -3.12845 D18 3.03178 -0.00000 -0.00003 -0.00003 -0.00006 3.03171 D19 -0.11264 -0.00000 -0.00002 -0.00007 -0.00009 -0.11273 D20 1.75941 -0.00000 -0.00005 -0.00006 -0.00011 1.75930 D21 -0.34814 -0.00000 -0.00006 -0.00007 -0.00013 -0.34827 D22 -2.44073 -0.00000 -0.00005 -0.00008 -0.00013 -2.44086 D23 -1.24442 0.00000 -0.00001 -0.00001 -0.00001 -1.24443 D24 2.93122 0.00000 -0.00002 -0.00002 -0.00004 2.93119 D25 0.83863 -0.00000 -0.00001 -0.00002 -0.00003 0.83860 D26 0.00803 -0.00000 0.00004 -0.00005 -0.00001 0.00802 D27 -3.08111 -0.00000 -0.00000 -0.00004 -0.00004 -3.08115 D28 -0.00651 0.00000 0.00001 -0.00001 0.00000 -0.00650 D29 -3.13882 0.00000 -0.00002 0.00003 0.00001 -3.13881 D30 1.21160 -0.00000 0.00003 -0.00000 0.00003 1.21163 D31 -0.89060 -0.00000 0.00001 -0.00001 0.00000 -0.89060 D32 -2.94732 0.00000 0.00002 0.00004 0.00005 -2.94726 D33 -2.99362 0.00000 0.00004 0.00002 0.00005 -2.99357 D34 1.18736 -0.00000 0.00002 0.00001 0.00003 1.18739 D35 -0.86935 0.00000 0.00002 0.00005 0.00008 -0.86927 D36 -0.88907 0.00000 0.00004 0.00001 0.00005 -0.88902 D37 -2.99127 -0.00000 0.00002 0.00001 0.00003 -2.99124 D38 1.23520 0.00000 0.00003 0.00005 0.00008 1.23528 D39 -0.06873 -0.00000 -0.00001 0.00003 0.00002 -0.06871 D40 -3.12353 -0.00000 -0.00003 0.00001 -0.00002 -3.12355 D41 1.95880 0.00000 0.00001 0.00005 0.00005 1.95885 D42 -1.09600 0.00000 -0.00001 0.00003 0.00001 -1.09598 D43 -2.21055 -0.00000 0.00000 0.00002 0.00002 -2.21053 D44 1.01783 -0.00000 -0.00002 0.00000 -0.00002 1.01782 D45 0.10520 -0.00000 -0.00010 -0.00006 -0.00016 0.10504 D46 -3.02642 -0.00000 -0.00009 -0.00005 -0.00014 -3.02656 D47 -1.94495 -0.00000 -0.00010 -0.00010 -0.00019 -1.94514 D48 1.20661 -0.00000 -0.00008 -0.00008 -0.00017 1.20644 D49 2.24411 -0.00000 -0.00009 -0.00008 -0.00017 2.24393 D50 -0.88752 -0.00000 -0.00008 -0.00007 -0.00015 -0.88766 D51 -3.08641 -0.00000 -0.00004 -0.00001 -0.00005 -3.08646 D52 -0.00562 -0.00000 -0.00003 -0.00003 -0.00006 -0.00567 D53 -0.02854 -0.00000 -0.00002 0.00000 -0.00001 -0.02855 D54 3.05225 -0.00000 -0.00001 -0.00002 -0.00002 3.05223 D55 0.04027 0.00000 0.00005 0.00003 0.00008 0.04035 D56 3.13496 0.00000 0.00006 0.00003 0.00009 3.13505 D57 -3.01596 -0.00000 0.00003 0.00001 0.00004 -3.01592 D58 0.07873 -0.00000 0.00004 0.00001 0.00005 0.07878 D59 3.13609 0.00000 -0.00002 0.00000 -0.00002 3.13607 D60 -0.05232 0.00000 -0.00002 -0.00001 -0.00003 -0.05235 D61 0.05306 0.00000 -0.00003 0.00002 -0.00001 0.05304 D62 -3.13535 0.00000 -0.00003 0.00000 -0.00002 -3.13537 D63 -3.10147 -0.00000 0.00003 -0.00001 0.00002 -3.10144 D64 0.08396 0.00000 0.00004 0.00001 0.00005 0.08401 D65 0.08764 -0.00000 0.00003 0.00001 0.00003 0.08768 D66 -3.01012 0.00000 0.00003 0.00003 0.00006 -3.01006 D67 -0.03848 0.00000 -0.00000 0.00001 0.00000 -0.03848 D68 3.05705 0.00000 -0.00001 -0.00001 -0.00002 3.05703 D69 3.04904 -0.00000 -0.00002 -0.00002 -0.00004 3.04901 D70 -0.04433 -0.00000 -0.00003 -0.00001 -0.00005 -0.04438 D71 0.08629 0.00000 -0.00004 0.00006 0.00002 0.08631 D72 -3.11485 0.00000 0.00001 0.00004 0.00005 -3.11480 D73 -3.06513 0.00000 -0.00006 0.00005 -0.00001 -3.06514 D74 0.01692 0.00000 -0.00001 0.00003 0.00002 0.01694 D75 0.00200 0.00000 -0.00006 0.00006 0.00001 0.00201 D76 3.13377 0.00000 -0.00003 0.00003 -0.00000 3.13377 D77 -3.13289 0.00000 -0.00001 0.00003 0.00002 -3.13288 D78 -0.00112 -0.00000 0.00001 -0.00001 0.00000 -0.00112 D79 -3.08792 -0.00000 -0.00005 0.00023 0.00018 -3.08774 D80 0.05472 -0.00000 -0.00004 0.00023 0.00019 0.05491 D81 0.06406 0.00000 -0.00007 0.00027 0.00020 0.06425 D82 -3.07648 0.00000 -0.00007 0.00027 0.00020 -3.07629 D83 -3.13844 0.00000 0.00000 0.00000 0.00001 -3.13844 D84 0.00772 0.00000 -0.00000 0.00002 0.00002 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 -0.00000 -0.00000 0.00002 0.00002 -3.13491 D87 3.13862 -0.00000 -0.00000 -0.00000 -0.00001 3.13861 D88 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00194 0.00000 -0.00000 -0.00000 -0.00001 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D93 3.13646 0.00000 0.00001 -0.00002 -0.00001 3.13644 D94 -0.00385 0.00000 0.00000 -0.00001 -0.00001 -0.00386 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 D97 3.13936 -0.00000 0.00000 -0.00001 -0.00001 3.13935 D98 -0.00194 -0.00000 -0.00000 -0.00001 -0.00001 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00001 -3.14050 D106 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000888 0.000006 NO RMS Displacement 0.000182 0.000004 NO Predicted change in Energy=-2.708814D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233497 5.343801 7.762158 2 9 0 -0.194270 7.364256 1.411931 3 9 0 2.991247 10.101071 4.849269 4 8 0 2.755181 5.899247 5.089534 5 1 0 1.811975 5.708106 5.018255 6 7 0 4.878122 6.224217 1.533610 7 7 0 4.822208 8.232181 2.564751 8 7 0 4.703277 7.230497 3.464058 9 7 0 1.900270 7.716669 8.766749 10 7 0 -0.130926 9.169861 15.926091 11 6 0 4.928082 7.576397 1.427474 12 6 0 4.726980 6.045458 2.830406 13 6 0 4.437229 7.514109 4.849556 14 6 0 2.941552 7.292315 5.172555 15 6 0 2.057421 8.057108 4.146040 16 6 0 1.276704 7.346117 3.235779 17 6 0 0.554517 8.056661 2.294643 18 6 0 0.537447 9.448311 2.270773 19 6 0 1.343688 10.155311 3.146467 20 6 0 2.095387 9.442872 4.036839 21 6 0 2.586843 7.820955 6.499992 22 6 0 2.230780 7.104896 7.620909 23 6 0 1.795355 5.502586 9.373660 24 6 0 1.660143 6.847940 9.749154 25 6 0 1.278793 7.323839 11.084046 26 6 0 1.083679 6.438385 12.146977 27 6 0 0.721018 6.909086 13.395099 28 6 0 0.549426 8.281583 13.593597 29 6 0 0.744204 9.176063 12.536735 30 6 0 1.106290 8.695351 11.293525 31 6 0 0.174030 8.771745 14.881243 32 1 0 5.052600 8.090829 0.489140 33 1 0 4.634792 5.108453 3.351136 34 1 0 1.258531 6.267487 3.203752 35 1 0 -0.148810 9.934392 1.583575 36 1 0 2.594864 8.895011 6.619330 37 1 0 1.646648 4.628506 9.985849 38 1 0 1.216791 5.374995 12.012174 39 1 0 0.571619 6.221905 14.214518 40 1 0 0.610710 10.235983 12.695240 41 1 0 1.258509 9.376287 10.469615 42 1 0 4.715470 8.544807 5.032951 43 1 0 5.023128 6.850357 5.481849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092367 0.000000 3 F 5.629451 5.427059 0.000000 4 O 2.779135 4.936626 4.215303 0.000000 5 H 2.799893 4.446732 4.551634 0.965015 0.000000 6 N 6.823780 5.200351 5.439107 4.154164 4.670159 7 N 6.485153 5.219899 3.473355 4.011199 4.631646 8 N 5.304064 5.311787 3.618018 2.865218 3.618402 9 N 2.598220 7.655367 4.714048 4.189965 4.253625 10 N 9.320892 14.626177 11.546042 11.681502 11.607733 11 C 7.236953 5.126767 4.672686 4.576573 5.108263 12 C 5.570634 5.288667 4.851451 3.002171 3.660293 13 C 4.248520 5.769793 2.963653 2.344068 3.190935 14 C 3.317241 4.897025 2.827737 1.407929 1.951786 15 C 4.524306 3.609087 2.354644 2.456300 2.517699 16 C 5.041114 2.343185 3.623917 2.777721 2.479277 17 C 6.330269 1.348810 4.079630 4.160382 3.809852 18 C 7.062499 2.369875 3.618822 5.045752 4.812713 19 C 6.726588 3.628212 2.370006 4.886911 4.847733 20 C 5.540709 4.056269 1.376893 3.755099 3.871947 21 C 2.802536 5.816488 2.843828 2.389705 2.694456 22 C 1.766752 6.670798 4.151790 2.852445 2.983324 23 C 1.677534 8.415079 6.560971 4.408213 4.360283 24 C 2.557210 8.556560 6.030221 4.879671 4.868642 25 C 3.983335 9.783729 7.036900 6.335879 6.299896 26 C 4.663350 10.850420 8.385143 7.272695 7.202944 27 C 6.038853 12.026689 9.400740 8.610459 8.532529 28 C 6.743318 12.238773 9.259390 9.102745 9.041753 29 C 6.300859 11.310378 8.062380 8.381072 8.348317 30 C 4.997403 10.055306 6.859850 7.001896 6.985745 31 C 8.165389 13.547658 10.504490 10.525738 10.456924 32 H 8.269842 5.376718 5.225033 5.589704 6.057384 33 H 5.027795 5.671773 5.465517 2.679612 3.332742 34 H 4.752138 2.554243 4.517343 2.435515 1.977784 35 H 8.057531 2.576263 4.533486 6.083364 5.788195 36 H 3.748030 6.102416 2.178259 3.367577 3.651399 37 H 2.408494 9.186152 7.625048 5.178565 5.086242 38 H 4.370046 10.877196 8.763087 7.110867 7.027098 39 H 6.720555 12.876249 10.421632 9.388152 9.293746 40 H 7.134576 11.670813 8.200269 9.014033 8.993375 41 H 4.953975 9.391511 5.925874 6.578382 6.593875 42 H 4.884178 6.213779 2.329945 3.293163 4.059233 43 H 3.905324 6.636985 3.885336 2.490403 3.439645 6 7 8 9 10 6 N 0.000000 7 N 2.257941 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963248 6.875192 6.017620 0.000000 10 N 15.521304 14.280693 13.506773 7.582460 0.000000 11 C 1.357259 1.317066 2.077946 7.940547 15.438348 12 C 1.317755 2.204858 1.344021 6.784056 14.312865 13 C 3.585206 2.425731 1.439035 4.671360 12.095420 14 C 4.258293 3.349755 2.454885 3.765976 11.340362 15 C 4.259182 3.189855 2.854634 4.635898 12.033149 16 C 4.138387 3.715641 3.436114 5.578331 12.897732 17 C 4.757162 4.279831 4.388882 6.619275 13.693992 18 C 5.457074 4.463695 4.867933 6.859561 13.674500 19 C 5.526937 4.017079 4.465674 6.151774 12.902107 20 C 4.936548 3.326916 3.467531 5.038839 12.098980 21 C 5.697761 4.544457 3.747643 2.370748 9.902381 22 C 6.696209 5.792323 4.838225 1.340319 8.877938 23 C 8.455211 7.935602 6.809191 2.298154 7.752020 24 C 8.845314 7.970598 6.993529 1.333218 6.837674 25 C 10.265241 9.271423 8.354641 2.431134 5.370335 26 C 11.273297 10.440947 9.440446 3.704966 4.818498 27 C 12.587513 11.656191 10.704545 4.844012 3.498975 28 C 12.977428 11.827703 10.998492 5.044043 2.586976 29 C 12.119053 10.814875 10.088259 4.204654 3.500517 30 C 10.751240 9.498109 8.739833 2.823618 4.818353 31 C 14.379767 13.175457 12.379081 6.440507 1.158965 32 H 2.146066 2.093137 3.116462 8.865438 16.319703 33 H 2.146518 3.226640 2.126149 6.603731 14.047654 34 H 3.986563 4.119240 3.586282 5.784366 13.122966 35 H 6.248035 5.345208 5.864300 7.791984 14.362889 36 H 6.181501 4.673330 4.143881 2.546048 9.701612 37 H 9.188529 8.839873 7.658139 3.329757 7.685710 38 H 11.132242 10.507919 9.416409 4.059970 5.615700 39 H 13.392214 12.562874 11.561153 5.803259 3.480444 40 H 12.605040 11.152522 10.535500 4.841791 3.482103 41 H 10.143438 8.746188 8.096214 2.462913 5.634383 42 H 4.202022 2.490210 2.046702 4.748938 11.938958 43 H 4.000209 3.234080 2.078050 4.614467 11.875460 11 12 13 14 15 11 C 0.000000 12 C 2.086249 0.000000 13 C 3.457667 2.513535 0.000000 14 C 4.248840 3.198135 1.546147 0.000000 15 C 3.982760 3.592237 2.540328 1.555741 0.000000 16 C 4.081122 3.709507 3.552664 2.554549 1.394132 17 C 4.484497 4.662770 4.679466 3.816352 2.384616 18 C 4.846947 5.426305 5.059601 4.341473 2.786108 19 C 4.738525 5.332678 4.409814 3.854212 2.431259 20 C 4.279799 4.463539 3.140837 2.575023 1.390578 21 C 5.592106 4.604176 2.498405 1.472198 2.424283 22 C 6.771734 5.504756 3.565988 2.556317 3.607142 23 C 8.789571 7.190502 5.611884 4.708097 5.824283 24 C 8.969974 7.610423 5.671160 4.773335 5.745851 25 C 10.326204 9.035864 6.991480 6.140968 7.019963 26 C 11.444749 10.011321 8.102830 7.267974 8.220915 27 C 12.703100 11.331652 9.338233 8.525718 9.415361 28 C 12.949304 11.760038 9.600119 8.809930 9.569785 29 C 11.978291 10.948791 8.688686 7.912521 8.566235 30 C 10.639414 9.578921 7.349506 6.542398 7.238684 31 C 14.319001 13.167562 10.972296 10.203260 10.922566 32 H 1.077319 3.125875 4.441229 5.198897 4.727066 33 H 3.142808 1.075935 2.841033 3.309665 3.996158 34 H 4.281824 3.495543 3.790363 2.785501 2.174597 35 H 5.599942 6.360167 6.128308 5.423255 3.867542 36 H 5.842775 5.198251 2.904014 2.186775 2.666100 37 H 9.628274 7.918117 6.518862 5.651588 6.784351 38 H 11.430474 9.852706 8.139418 7.309671 8.353230 39 H 13.576521 12.120073 10.213484 9.408478 10.341655 40 H 12.356199 11.481251 9.143610 8.407662 8.940318 41 H 9.922988 9.026751 6.719899 5.935858 6.508924 42 H 3.739317 3.331379 1.083232 2.176008 2.844238 43 H 4.119967 2.786704 1.087952 2.150336 3.469301 16 17 18 19 20 16 C 0.000000 17 C 1.382810 0.000000 18 C 2.428365 1.391959 0.000000 19 C 2.811411 2.398484 1.384454 0.000000 20 C 2.389209 2.707602 2.355036 1.365790 0.000000 21 C 3.549228 4.676630 4.973390 4.270923 2.989861 22 C 4.494198 5.664346 6.081359 5.487494 4.281357 23 C 6.429712 7.627284 8.222049 7.786513 6.640598 24 C 6.543643 7.632375 7.996784 7.391503 6.289169 25 C 7.848299 8.849588 9.095975 8.427728 7.404070 26 C 8.959391 9.998366 10.339121 9.741269 8.707746 27 C 10.183888 11.160859 11.411923 10.768479 9.792139 28 C 10.425374 11.301194 11.382783 10.643507 9.750396 29 C 9.494212 10.304829 10.271653 9.460203 8.610756 30 C 8.171704 9.038377 9.071967 8.280241 7.361834 31 C 11.784105 12.612637 12.633834 11.873808 11.033727 32 H 4.728214 4.847036 5.040197 5.007944 4.812410 33 H 4.036980 5.143613 6.065459 6.028601 5.070104 34 H 1.079258 2.126795 3.392352 3.889178 3.387835 35 H 3.385415 2.127478 1.086032 2.172323 3.361030 36 H 3.947789 4.854767 4.842422 3.900586 2.686799 37 H 7.285995 8.491151 9.164237 8.798551 7.666173 38 H 8.995222 10.102492 10.580562 10.073146 8.995861 39 H 11.058649 12.060267 12.371900 11.771556 10.783397 40 H 9.913439 10.626618 10.454439 9.577203 8.820499 41 H 7.513342 8.310667 8.230804 7.364959 6.487327 42 H 4.061010 5.005013 5.089384 4.185865 2.943399 43 H 4.396169 5.619781 6.097681 5.469462 4.169035 21 22 23 24 25 21 C 0.000000 22 C 1.376944 0.000000 23 C 3.776143 2.414360 0.000000 24 C 3.516046 2.218351 1.403302 0.000000 25 C 4.792877 3.598269 2.551318 1.467599 0.000000 26 C 6.004952 4.716501 3.012223 2.499921 1.397112 27 C 7.201063 5.971516 4.393679 3.765450 2.413317 28 C 7.394760 6.315422 5.204136 4.250737 2.783360 29 C 6.455533 5.537598 4.960282 3.745626 2.413882 30 C 5.092599 4.157179 3.788726 2.470782 1.398100 31 C 8.773314 7.727940 6.606782 5.678723 4.211370 32 H 6.502548 7.732843 9.810370 9.939889 11.273062 33 H 4.633256 5.291126 6.669973 7.266979 8.715995 34 H 3.878513 4.599760 6.240274 6.583350 7.950806 35 H 6.010123 7.079400 9.170939 8.914885 9.955501 36 H 1.080695 2.083321 4.442308 3.854867 4.912669 37 H 4.819429 3.473710 1.077453 2.232061 2.933628 38 H 6.184166 4.827416 2.704213 2.736309 2.159458 39 H 8.132158 6.856251 5.044686 4.638565 3.393259 40 H 6.936754 6.178767 5.902654 4.610809 3.394534 41 H 4.465583 3.770896 4.061389 2.659494 2.142540 42 H 2.684628 3.865818 6.051771 5.870004 7.065215 43 H 2.813212 3.526694 5.232705 5.433191 6.754913 26 27 28 29 30 26 C 0.000000 27 C 1.382350 0.000000 28 C 2.403230 1.397352 0.000000 29 C 2.786044 2.424152 1.398210 0.000000 30 C 2.413046 2.784922 2.402422 1.381218 0.000000 31 C 3.707862 2.444855 1.428010 2.446485 3.707649 32 H 12.425300 13.664659 13.857913 12.840738 11.518400 33 H 9.578411 10.928912 11.474623 10.772992 9.402006 34 H 8.946566 10.225660 10.606992 9.789225 8.447611 35 H 11.194935 12.223796 12.143309 11.015638 9.868822 36 H 6.234868 7.305221 7.293869 6.206418 4.909564 37 H 2.874555 4.204857 5.250210 5.291663 4.305953 38 H 1.080133 2.124078 3.375578 3.866086 3.399034 39 H 2.140980 1.079808 2.151350 3.401733 3.864713 40 H 3.866011 3.401501 2.151856 1.079988 2.141016 41 H 3.387533 3.864509 3.385327 2.139529 1.079663 42 H 8.260526 9.410459 9.524173 8.513296 7.227975 43 H 7.753252 9.007282 9.373520 8.572603 7.247151 31 32 33 34 35 31 C 0.000000 32 H 15.211730 0.000000 33 H 12.894242 4.154534 0.000000 34 H 11.992132 5.008857 3.572705 0.000000 35 H 13.352302 5.625938 7.021169 4.248738 0.000000 36 H 8.610159 6.653300 5.401890 4.511744 5.828112 37 H 6.580267 10.666568 7.292378 6.988114 10.098233 38 H 4.566926 12.444657 9.314900 8.853619 11.463361 39 H 2.665385 14.558780 11.651705 11.032266 13.184927 40 H 2.667076 13.165141 11.392852 10.308101 11.141675 41 H 4.583015 10.754414 8.960270 7.902999 9.014086 42 H 10.847351 4.578862 3.826688 4.525769 6.122938 43 H 10.749609 5.144588 2.779383 4.438654 7.173337 36 37 38 39 40 36 H 0.000000 37 H 5.516850 0.000000 38 H 6.585770 2.201821 0.000000 39 H 8.302163 4.645024 2.446186 0.000000 40 H 6.530831 6.313300 4.946020 4.292150 0.000000 41 H 4.103921 4.788121 4.288538 4.944314 2.472271 42 H 2.671368 7.020419 8.426032 10.337724 8.855495 43 H 3.372082 6.051715 7.701301 9.821934 9.108507 41 42 43 41 H 0.000000 42 H 6.496095 0.000000 43 H 6.740214 1.779698 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355779 0.0584250 0.0556259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0735566079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0383650455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000084 0.000025 0.000005 Rot= 1.000000 -0.000000 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2536 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1926 1809. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 6 cycles NFock= 6 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 0.000001833 0.000002090 -0.000003946 2 9 -0.000002541 0.000003154 0.000001106 3 9 -0.000001280 -0.000000936 -0.000001307 4 8 0.000001146 0.000005565 0.000001084 5 1 -0.000004001 0.000000246 -0.000001604 6 7 -0.000003087 -0.000000657 0.000000823 7 7 -0.000000589 0.000003595 0.000000812 8 7 0.000001301 0.000002557 -0.000000202 9 7 -0.000000617 0.000001777 0.000005157 10 7 0.000003621 -0.000001518 -0.000000196 11 6 -0.000003228 -0.000005215 0.000002118 12 6 -0.000002528 -0.000002477 -0.000004477 13 6 0.000002063 0.000001941 -0.000004445 14 6 -0.000002833 -0.000009748 -0.000000328 15 6 -0.000004235 0.000006644 -0.000002548 16 6 -0.000001623 -0.000002766 0.000002322 17 6 0.000001447 0.000001806 0.000003150 18 6 -0.000001451 0.000002754 -0.000001017 19 6 -0.000002159 0.000001220 -0.000002141 20 6 0.000005275 -0.000000502 0.000006088 21 6 0.000001280 0.000003740 0.000001317 22 6 -0.000001036 -0.000005948 -0.000004737 23 6 -0.000003323 -0.000002544 0.000004771 24 6 0.000002742 0.000001224 -0.000005048 25 6 0.000001243 -0.000001406 0.000000239 26 6 -0.000000341 0.000000484 0.000003694 27 6 0.000002515 -0.000002551 -0.000002867 28 6 0.000001902 0.000000405 0.000001026 29 6 0.000003060 -0.000002486 -0.000000110 30 6 0.000001386 0.000002161 0.000001990 31 6 0.000003575 0.000000488 0.000002010 32 1 -0.000001677 0.000000040 -0.000000102 33 1 -0.000001567 -0.000001207 -0.000002419 34 1 -0.000002164 0.000001414 -0.000002717 35 1 0.000000597 0.000003594 0.000001509 36 1 0.000001761 -0.000000595 0.000000587 37 1 -0.000000785 0.000000096 -0.000000611 38 1 0.000000249 -0.000000739 -0.000000314 39 1 0.000001348 -0.000000907 0.000000610 40 1 0.000003230 0.000000118 0.000001295 41 1 0.000002246 -0.000000601 0.000000741 42 1 -0.000001120 -0.000001496 0.000000166 43 1 -0.000001634 -0.000002815 -0.000001479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009748 RMS 0.000002627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005101 RMS 0.000001153 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.72D-09 DEPred=-2.71D-09 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.55D-04 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00097 0.00364 0.00550 0.00619 0.01153 Eigenvalues --- 0.01187 0.01447 0.01561 0.01619 0.01839 Eigenvalues --- 0.01859 0.01911 0.01979 0.02074 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02223 0.02225 Eigenvalues --- 0.02227 0.02233 0.02253 0.02258 0.02269 Eigenvalues --- 0.02328 0.02342 0.02356 0.02482 0.02516 Eigenvalues --- 0.02568 0.02606 0.03584 0.04674 0.05379 Eigenvalues --- 0.05534 0.06073 0.06480 0.06902 0.07409 Eigenvalues --- 0.07907 0.08369 0.09299 0.12029 0.12762 Eigenvalues --- 0.15568 0.15875 0.15947 0.15974 0.15999 Eigenvalues --- 0.16002 0.16008 0.16017 0.16044 0.16094 Eigenvalues --- 0.16209 0.16520 0.19857 0.21962 0.22054 Eigenvalues --- 0.22725 0.23000 0.23370 0.23691 0.23825 Eigenvalues --- 0.24033 0.24085 0.24543 0.24951 0.24995 Eigenvalues --- 0.25091 0.25285 0.25799 0.25878 0.26543 Eigenvalues --- 0.28216 0.28431 0.32922 0.34082 0.34903 Eigenvalues --- 0.35128 0.35446 0.35515 0.35785 0.35814 Eigenvalues --- 0.35878 0.35934 0.35951 0.36076 0.36226 Eigenvalues --- 0.36332 0.36480 0.37043 0.38941 0.40449 Eigenvalues --- 0.41191 0.41574 0.42234 0.42635 0.42962 Eigenvalues --- 0.44188 0.45352 0.46069 0.46250 0.46791 Eigenvalues --- 0.47039 0.47260 0.47439 0.48585 0.50012 Eigenvalues --- 0.50247 0.52115 0.52296 0.52536 0.53700 Eigenvalues --- 0.54220 0.54750 0.55968 0.56470 0.57747 Eigenvalues --- 0.61078 0.71604 1.28935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.59829165D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34749 -0.34749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015970 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 3.33868 -0.00000 -0.00001 -0.00001 -0.00002 3.33866 R2 3.17008 0.00000 0.00000 0.00001 0.00001 3.17009 R3 2.54888 -0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60195 -0.00000 -0.00001 -0.00001 -0.00002 2.60193 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66060 -0.00001 -0.00001 -0.00001 -0.00002 2.66058 R7 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 -0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00001 -0.00000 2.71938 R13 2.53283 0.00000 0.00000 0.00001 0.00001 2.53284 R14 2.51942 -0.00000 0.00000 -0.00000 0.00000 2.51942 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92179 0.00000 0.00000 0.00001 0.00001 2.92180 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93992 0.00000 0.00000 0.00001 0.00002 2.93994 R22 2.78205 0.00000 -0.00001 0.00000 -0.00001 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00001 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 -0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 0.00000 2.03950 R27 2.63042 0.00000 -0.00000 0.00000 -0.00000 2.63042 R28 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58097 0.00000 0.00000 0.00001 0.00001 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 -0.00000 0.00001 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 -0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 -0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 0.00000 2.04116 R40 2.64061 0.00000 -0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 -0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55284 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A3 1.78884 -0.00000 -0.00000 0.00000 -0.00000 1.78884 A4 1.78507 -0.00000 -0.00000 -0.00001 -0.00001 1.78506 A5 1.91585 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 0.00000 2.10702 A7 2.25358 -0.00000 -0.00001 -0.00001 -0.00002 2.25356 A8 1.95729 -0.00000 -0.00000 0.00000 -0.00000 1.95729 A9 2.01038 0.00000 0.00000 0.00000 0.00001 2.01039 A10 2.15088 -0.00000 -0.00000 0.00000 -0.00000 2.15087 A11 2.12190 -0.00000 0.00000 -0.00001 -0.00001 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21962 -0.00000 -0.00000 -0.00000 -0.00001 2.21961 A14 2.13906 0.00000 0.00000 0.00001 0.00001 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87868 0.00000 0.00000 0.00001 0.00001 1.87870 A17 1.91745 -0.00000 -0.00001 -0.00001 -0.00001 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88812 -0.00000 -0.00000 -0.00001 -0.00001 1.88811 A20 1.92174 0.00000 -0.00000 0.00001 0.00001 1.92174 A21 1.83140 0.00000 0.00001 0.00000 0.00001 1.83142 A22 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95688 0.00000 0.00001 0.00001 0.00001 1.95690 A24 1.91919 0.00000 0.00000 0.00000 0.00001 1.91920 A25 1.94973 -0.00000 -0.00000 -0.00000 -0.00001 1.94972 A26 1.85615 -0.00000 -0.00001 -0.00001 -0.00002 1.85613 A27 2.09250 -0.00000 0.00000 -0.00001 -0.00000 2.09250 A28 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A29 2.06262 0.00000 0.00000 0.00001 0.00001 2.06263 A30 2.06552 -0.00000 -0.00000 -0.00001 -0.00001 2.06552 A31 2.13945 0.00000 0.00001 0.00002 0.00003 2.13947 A32 2.07665 -0.00000 -0.00001 -0.00001 -0.00002 2.07663 A33 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 -0.00000 -0.00000 -0.00001 2.08886 A35 2.13152 0.00000 0.00000 0.00001 0.00001 2.13153 A36 2.08584 -0.00000 -0.00000 -0.00000 -0.00001 2.08583 A37 2.05565 0.00000 0.00000 0.00001 0.00001 2.05566 A38 2.14082 -0.00000 -0.00000 -0.00000 -0.00001 2.14082 A39 2.05610 0.00000 0.00000 0.00001 0.00001 2.05611 A40 2.03511 0.00000 0.00000 0.00001 0.00001 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16035 -0.00000 -0.00000 -0.00001 -0.00001 2.16034 A43 2.22633 -0.00000 -0.00000 -0.00000 -0.00000 2.22633 A44 2.04278 0.00000 0.00000 0.00000 0.00001 2.04279 A45 2.01403 0.00000 -0.00000 0.00000 -0.00000 2.01403 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19328 0.00000 0.00000 0.00000 0.00001 2.19329 A48 2.12039 -0.00000 -0.00001 -0.00000 -0.00001 2.12038 A49 1.95299 -0.00000 -0.00000 -0.00001 -0.00001 1.95298 A50 2.10027 0.00000 0.00000 -0.00000 0.00000 2.10027 A51 2.22991 0.00000 0.00000 0.00001 0.00001 2.22992 A52 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A53 2.10104 -0.00000 -0.00000 -0.00000 -0.00000 2.10104 A54 2.18867 -0.00000 -0.00000 0.00000 -0.00000 2.18867 A55 2.12091 0.00000 -0.00000 0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08346 -0.00000 0.00000 -0.00000 -0.00000 2.08346 A58 2.10338 0.00000 -0.00000 0.00000 0.00000 2.10339 A59 2.10806 -0.00000 -0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 -0.00000 -0.00000 -0.00000 2.08855 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 -0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 -0.00000 0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 -0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 -0.00000 0.00000 -0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 0.00000 2.07941 A72 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14127 -0.00000 0.00000 -0.00001 -0.00000 3.14127 D1 -0.00579 0.00000 0.00000 0.00001 0.00001 -0.00578 D2 3.08077 0.00000 0.00001 0.00000 0.00002 3.08078 D3 0.00208 -0.00000 -0.00000 -0.00000 -0.00001 0.00208 D4 3.13753 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0.00001 -0.00000 -3.12355 D41 1.95885 0.00000 0.00002 0.00001 0.00003 1.95888 D42 -1.09598 0.00000 0.00001 0.00001 0.00002 -1.09597 D43 -2.21053 -0.00000 0.00001 -0.00000 0.00001 -2.21052 D44 1.01782 -0.00000 -0.00001 0.00000 -0.00000 1.01781 D45 0.10504 -0.00000 -0.00006 -0.00005 -0.00011 0.10493 D46 -3.02656 -0.00000 -0.00005 -0.00004 -0.00009 -3.02665 D47 -1.94514 -0.00000 -0.00007 -0.00006 -0.00013 -1.94527 D48 1.20644 -0.00000 -0.00006 -0.00004 -0.00010 1.20634 D49 2.24393 -0.00000 -0.00006 -0.00005 -0.00011 2.24382 D50 -0.88766 -0.00000 -0.00005 -0.00004 -0.00009 -0.88775 D51 -3.08646 0.00000 -0.00002 0.00000 -0.00001 -3.08648 D52 -0.00567 -0.00000 -0.00002 -0.00002 -0.00004 -0.00571 D53 -0.02855 0.00000 -0.00000 -0.00000 -0.00001 -0.02856 D54 3.05223 -0.00000 -0.00001 -0.00002 -0.00003 3.05220 D55 0.04035 -0.00000 0.00003 -0.00001 0.00002 0.04038 D56 3.13505 -0.00000 0.00003 -0.00001 0.00002 3.13507 D57 -3.01592 -0.00000 0.00002 -0.00000 0.00001 -3.01590 D58 0.07878 -0.00000 0.00002 -0.00000 0.00002 0.07880 D59 3.13607 0.00000 -0.00001 0.00001 -0.00000 3.13607 D60 -0.05235 0.00000 -0.00001 0.00001 -0.00000 -0.05235 D61 0.05304 0.00000 -0.00000 0.00003 0.00002 0.05306 D62 -3.13537 0.00000 -0.00001 0.00003 0.00002 -3.13536 D63 -3.10144 -0.00000 0.00001 -0.00001 0.00000 -3.10144 D64 0.08401 -0.00000 0.00002 -0.00001 0.00001 0.08401 D65 0.08768 -0.00000 0.00001 -0.00001 0.00001 0.08768 D66 -3.01006 -0.00000 0.00002 -0.00001 0.00001 -3.01005 D67 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 -0.00001 0.00000 -0.00000 3.05703 D69 3.04901 0.00000 -0.00001 0.00000 -0.00001 3.04900 D70 -0.04438 0.00000 -0.00002 0.00000 -0.00001 -0.04439 D71 0.08631 0.00000 0.00001 0.00004 0.00005 0.08635 D72 -3.11480 0.00000 0.00002 0.00003 0.00005 -3.11475 D73 -3.06514 0.00000 -0.00000 0.00003 0.00002 -3.06512 D74 0.01694 0.00000 0.00001 0.00002 0.00003 0.01697 D75 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D77 -3.13288 0.00000 0.00001 -0.00002 -0.00001 -3.13289 D78 -0.00112 -0.00000 0.00000 -0.00002 -0.00002 -0.00113 D79 -3.08774 -0.00000 0.00006 -0.00015 -0.00009 -3.08782 D80 0.05491 -0.00000 0.00006 -0.00015 -0.00008 0.05483 D81 0.06425 -0.00000 0.00007 -0.00015 -0.00009 0.06417 D82 -3.07629 0.00000 0.00007 -0.00015 -0.00008 -3.07636 D83 -3.13844 0.00000 0.00000 0.00000 0.00001 -3.13843 D84 0.00774 0.00000 0.00001 -0.00001 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00001 -0.00001 -0.00001 -3.13491 D87 3.13861 -0.00000 -0.00000 -0.00000 -0.00001 3.13861 D88 -0.00155 -0.00000 -0.00000 -0.00001 -0.00001 -0.00156 D89 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 -0.00000 0.00000 0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13644 0.00000 -0.00000 0.00001 0.00001 3.13645 D94 -0.00386 0.00000 -0.00000 0.00001 0.00001 -0.00386 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 D97 3.13935 -0.00000 -0.00000 0.00000 0.00000 3.13935 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000743 0.000006 NO RMS Displacement 0.000160 0.000004 NO Predicted change in Energy=-1.098843D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233529 5.343776 7.762162 2 9 0 -0.194383 7.364183 1.412142 3 9 0 2.991323 10.101025 4.849272 4 8 0 2.755336 5.899204 5.089555 5 1 0 1.812134 5.708049 5.018236 6 7 0 4.878020 6.224325 1.533502 7 7 0 4.822109 8.232266 2.564696 8 7 0 4.703340 7.230551 3.463991 9 7 0 1.900389 7.716654 8.766752 10 7 0 -0.131083 9.169932 15.926000 11 6 0 4.927882 7.576509 1.427393 12 6 0 4.727051 6.045527 2.830313 13 6 0 4.437347 7.514104 4.849510 14 6 0 2.941686 7.292265 5.172571 15 6 0 2.057479 8.057054 4.146104 16 6 0 1.276714 7.346050 3.235889 17 6 0 0.554450 8.056594 2.294813 18 6 0 0.537342 9.448243 2.270957 19 6 0 1.343630 10.155248 3.146602 20 6 0 2.095418 9.442818 4.036914 21 6 0 2.587024 7.820913 6.500014 22 6 0 2.230902 7.104860 7.620918 23 6 0 1.795326 5.502571 9.373653 24 6 0 1.660172 6.847934 9.749142 25 6 0 1.278786 7.323852 11.084020 26 6 0 1.083474 6.438396 12.146916 27 6 0 0.720778 6.909111 13.395020 28 6 0 0.549346 8.281624 13.593539 29 6 0 0.744322 9.176106 12.536716 30 6 0 1.106443 8.695381 11.293521 31 6 0 0.173907 8.771804 14.881167 32 1 0 5.052259 8.090971 0.489057 33 1 0 4.634994 5.108499 3.351027 34 1 0 1.258561 6.267421 3.203820 35 1 0 -0.148977 9.934325 1.583821 36 1 0 2.595114 8.894966 6.619370 37 1 0 1.646556 4.628495 9.985832 38 1 0 1.216454 5.374993 12.012093 39 1 0 0.571226 6.221928 14.214410 40 1 0 0.610951 10.236039 12.695239 41 1 0 1.258813 9.376319 10.469641 42 1 0 4.715578 8.544796 5.032950 43 1 0 5.023278 6.850321 5.481742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092218 0.000000 3 F 5.629440 5.427051 0.000000 4 O 2.779139 4.936635 4.215296 0.000000 5 H 2.799893 4.446662 4.551623 0.965017 0.000000 6 N 6.823848 5.200315 5.439003 4.154154 4.670071 7 N 6.485196 5.219879 3.473229 4.011189 4.631574 8 N 5.304164 5.311839 3.617959 2.865251 3.618393 9 N 2.598217 7.655233 4.714022 4.189969 4.253664 10 N 9.320896 14.625895 11.546005 11.681507 11.607757 11 C 7.236984 5.126686 4.672548 4.576542 5.108149 12 C 5.570749 5.288721 4.851393 3.002207 3.660279 13 C 4.248609 5.769826 2.963638 2.344074 3.190932 14 C 3.317239 4.897032 2.827741 1.407919 1.951780 15 C 4.524239 3.609086 2.354639 2.456302 2.517664 16 C 5.041006 2.343183 3.623917 2.777727 2.479210 17 C 6.330134 1.348811 4.079621 4.160386 3.809785 18 C 7.062367 2.369872 3.618819 5.045758 4.812659 19 C 6.726483 3.628206 2.370004 4.886911 4.847689 20 C 5.540640 4.056271 1.376883 3.755096 3.871917 21 C 2.802531 5.816465 2.843820 2.389705 2.694497 22 C 1.766741 6.670693 4.151778 2.852444 2.983354 23 C 1.677541 8.414880 6.560961 4.408224 4.360294 24 C 2.557209 8.556369 6.030198 4.879675 4.868665 25 C 3.983337 9.783510 7.036870 6.335884 6.299921 26 C 4.663355 10.850132 8.385125 7.272702 7.202946 27 C 6.038855 12.026386 9.400717 8.610464 8.532532 28 C 6.743322 12.238516 9.259356 9.102751 9.041778 29 C 6.300862 11.310189 8.062337 8.381079 8.348364 30 C 4.997407 10.055142 6.859807 7.001904 6.985797 31 C 8.165394 13.547386 10.504455 10.525744 10.456950 32 H 8.269847 5.376575 5.224869 5.589658 6.057243 33 H 5.027972 5.671883 5.465502 2.679703 3.332805 34 H 4.752070 2.554220 4.517355 2.435553 1.977738 35 H 8.057379 2.576269 4.533480 6.083371 5.788140 36 H 3.748022 6.102443 2.178257 3.367581 3.651456 37 H 2.408500 9.185924 7.625039 5.178573 5.086242 38 H 4.370049 10.876870 8.763078 7.110871 7.027076 39 H 6.720559 12.875907 10.421615 9.388156 9.293737 40 H 7.134580 11.670663 8.200219 9.014042 8.993437 41 H 4.953980 9.391419 5.925819 6.578392 6.593951 42 H 4.884230 6.213840 2.329944 3.293162 4.059229 43 H 3.905470 6.636994 3.885349 2.490381 3.439633 6 7 8 9 10 6 N 0.000000 7 N 2.257945 0.000000 8 N 2.183985 1.351396 0.000000 9 N 7.963242 6.875158 6.017649 0.000000 10 N 15.521330 14.280678 13.506832 7.582462 0.000000 11 C 1.357256 1.317067 2.077941 7.940500 15.438320 12 C 1.317755 2.204863 1.344022 6.784099 14.312945 13 C 3.585195 2.425731 1.439033 4.671399 12.095493 14 C 4.258251 3.349717 2.454889 3.765972 11.340361 15 C 4.259112 3.189785 2.854640 4.635832 12.033048 16 C 4.138332 3.715603 3.436152 5.578240 12.897571 17 C 4.757106 4.279790 4.388919 6.619147 13.693748 18 C 5.457011 4.463643 4.867959 6.859420 13.674225 19 C 5.526858 4.017000 4.465674 6.151651 12.901885 20 C 4.936460 3.326815 3.467509 5.038755 12.098849 21 C 5.697717 4.544396 3.747633 2.370747 9.902382 22 C 6.696208 5.792303 4.838263 1.340323 8.877943 23 C 8.455288 7.935650 6.809300 2.298158 7.752021 24 C 8.845347 7.970601 6.993596 1.333218 6.837678 25 C 10.265273 9.271419 8.354706 2.431134 5.370336 26 C 11.273373 10.440990 9.440557 3.704969 4.818497 27 C 12.587580 11.656224 10.704646 4.844014 3.498977 28 C 12.977457 11.827693 10.998553 5.044045 2.586976 29 C 12.119042 10.814821 10.088278 4.204655 3.500516 30 C 10.751227 9.498054 8.739848 2.823619 4.818353 31 C 14.379794 13.175444 12.379141 6.440509 1.158965 32 H 2.146064 2.093135 3.116457 8.865362 16.319632 33 H 2.146514 3.226647 2.126156 6.603833 14.047800 34 H 3.986515 4.119219 3.586337 5.784327 13.122863 35 H 6.247985 5.345167 5.864334 7.791820 14.362545 36 H 6.181426 4.673227 4.143828 2.546039 9.701604 37 H 9.188629 8.839941 7.658266 3.329761 7.685716 38 H 11.132353 10.508000 9.416555 4.059973 5.615700 39 H 13.392308 12.562934 11.561280 5.803263 3.480445 40 H 12.605002 11.152436 10.535489 4.841793 3.482099 41 H 10.143387 8.746090 8.096185 2.462913 5.634381 42 H 4.202036 2.490241 2.046710 4.748935 11.938989 43 H 4.000196 3.234099 2.078041 4.614570 11.875628 11 12 13 14 15 11 C 0.000000 12 C 2.086246 0.000000 13 C 3.457658 2.513524 0.000000 14 C 4.248779 3.198134 1.546151 0.000000 15 C 3.982653 3.592237 2.540344 1.555750 0.000000 16 C 4.081029 3.709540 3.552691 2.554557 1.394135 17 C 4.484396 4.662805 4.679493 3.816357 2.384612 18 C 4.846837 5.426327 5.059631 4.341483 2.786108 19 C 4.738401 5.332672 4.409833 3.854219 2.431256 20 C 4.279668 4.463515 3.140841 2.575027 1.390577 21 C 5.592032 4.604174 2.498398 1.472195 2.424267 22 C 6.771699 5.504802 3.566032 2.556313 3.607087 23 C 8.789606 7.190628 5.611989 4.708104 5.824206 24 C 8.969964 7.610506 5.671233 4.773333 5.745769 25 C 10.326189 9.035946 6.991553 6.140966 7.019873 26 C 11.444778 10.011448 8.102947 7.267980 8.220810 27 C 12.703119 11.331771 9.338343 8.525720 9.415252 28 C 12.949281 11.760119 9.600193 8.809928 9.569688 29 C 11.978228 10.948833 8.688719 7.912516 8.566156 30 C 10.639350 9.578958 7.349532 6.542392 7.238612 31 C 14.318975 13.167643 10.972369 10.203258 10.922467 32 H 1.077319 3.125873 4.441221 5.198822 4.726929 33 H 3.142804 1.075936 2.841029 3.309705 3.996212 34 H 4.281743 3.495593 3.790408 2.785533 2.174616 35 H 5.599844 6.360200 6.128340 5.423265 3.867543 36 H 5.842667 5.198213 2.903965 2.186777 2.666119 37 H 9.628331 7.918263 6.518977 5.651594 6.784268 38 H 11.430540 9.852868 8.139567 7.309680 8.353116 39 H 13.576566 12.120218 10.213617 9.408484 10.341539 40 H 12.356105 11.481265 9.143615 8.407655 8.940253 41 H 9.922885 9.026749 6.719881 5.935849 6.508875 42 H 3.739344 3.331380 1.083232 2.176011 2.844271 43 H 4.119975 2.786669 1.087952 2.150332 3.469308 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428370 1.391959 0.000000 19 C 2.811413 2.398478 1.384452 0.000000 20 C 2.389216 2.707603 2.355044 1.365796 0.000000 21 C 3.549213 4.676603 4.973361 4.270892 2.989835 22 C 4.494121 5.664246 6.081255 5.487406 4.281295 23 C 6.429582 7.627109 8.221870 7.786373 6.640511 24 C 6.543518 7.632202 7.996600 7.391351 6.289071 25 C 7.848162 8.849391 9.095760 8.427551 7.403959 26 C 8.959217 9.998118 10.338858 9.741063 8.707624 27 C 10.183708 11.160599 11.411643 10.768260 9.792009 28 C 10.425223 11.300968 11.382531 10.643301 9.750272 29 C 9.494100 10.304656 10.271451 9.460029 8.610647 30 C 8.171605 9.038224 9.071788 8.280082 7.361731 31 C 11.783949 12.612401 12.633568 11.873592 11.033599 32 H 4.728080 4.846878 5.040023 5.007766 4.812244 33 H 4.037071 5.143704 6.065532 6.028644 5.070129 34 H 1.079258 2.126783 3.392347 3.889179 3.387849 35 H 3.385423 2.127485 1.086032 2.172318 3.361034 36 H 3.947817 4.854788 4.842440 3.900595 2.686804 37 H 7.285850 8.490956 9.164039 8.798399 7.666081 38 H 8.995024 10.102216 10.580278 10.072931 8.995736 39 H 11.058449 12.059978 12.371593 11.771321 10.783261 40 H 9.913353 10.626478 10.454266 9.577046 8.820399 41 H 7.513287 8.310573 8.230681 7.364837 6.487242 42 H 4.061060 5.005070 5.089447 4.185917 2.943428 43 H 4.396174 5.619790 6.097701 5.469482 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776149 2.414361 0.000000 24 C 3.516046 2.218351 1.403303 0.000000 25 C 4.792877 3.598271 2.551319 1.467601 0.000000 26 C 6.004958 4.716505 3.012223 2.499924 1.397114 27 C 7.201067 5.971519 4.393677 3.765452 2.413318 28 C 7.394762 6.315426 5.204137 4.250741 2.783361 29 C 6.455531 5.537603 4.960286 3.745629 2.413881 30 C 5.092596 4.157184 3.788732 2.470787 1.398101 31 C 8.773316 7.727946 6.606784 5.678727 4.211372 32 H 6.502455 7.732782 9.810376 9.939848 11.273012 33 H 4.633302 5.291228 6.670161 7.267123 8.716140 34 H 3.878536 4.599729 6.240189 6.583277 7.950724 35 H 6.010088 7.079282 9.170727 8.914668 9.955242 36 H 1.080695 2.083322 4.442306 3.854859 4.912659 37 H 4.819433 3.473710 1.077452 2.232065 2.933636 38 H 6.184174 4.827418 2.704206 2.736309 2.159458 39 H 8.132165 6.856255 5.044683 4.638567 3.393262 40 H 6.936751 6.178774 5.902660 4.610814 3.394534 41 H 4.465577 3.770903 4.061399 2.659500 2.142541 42 H 2.684591 3.865826 6.051836 5.870036 7.065245 43 H 2.813229 3.526787 5.232885 5.433340 6.755069 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397352 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784923 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428011 2.446484 3.707650 32 H 12.425294 13.664640 13.857851 12.840636 11.518300 33 H 9.578600 10.929094 11.474769 10.773098 9.402107 34 H 8.946444 10.225533 10.606897 9.789170 8.447568 35 H 11.194615 12.223453 12.142998 11.015389 9.868604 36 H 6.234866 7.305217 7.293860 6.206405 4.909549 37 H 2.874558 4.204858 5.250217 5.291672 4.305965 38 H 1.080133 2.124076 3.375576 3.866083 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864715 40 H 3.866009 3.401500 2.151854 1.079989 2.141016 41 H 3.387533 3.864510 3.385327 2.139529 1.079663 42 H 8.260606 9.410532 9.524203 8.513280 7.227952 43 H 7.753469 9.007493 9.373684 8.572712 7.247249 31 32 33 34 35 31 C 0.000000 32 H 15.211663 0.000000 33 H 12.894388 4.154530 0.000000 34 H 11.992033 5.008734 3.572824 0.000000 35 H 13.351971 5.625773 7.021252 4.248734 0.000000 36 H 8.610152 6.653173 5.401899 4.511801 5.828126 37 H 6.580274 10.666597 7.292586 6.988012 10.097997 38 H 4.566927 12.444690 9.315123 8.853467 11.463017 39 H 2.665388 14.558788 11.651912 11.032117 13.184550 40 H 2.667072 13.165007 11.392931 10.308073 11.141460 41 H 4.583014 10.754275 8.960333 7.903000 9.013936 42 H 10.847382 4.578895 3.826682 4.525829 6.123003 43 H 10.749776 5.144605 2.779327 4.438671 7.173359 36 37 38 39 40 36 H 0.000000 37 H 5.516847 0.000000 38 H 6.585771 2.201813 0.000000 39 H 8.302162 4.645023 2.446185 0.000000 40 H 6.530816 6.313312 4.946018 4.292149 0.000000 41 H 4.103900 4.788136 4.288539 4.944315 2.472272 42 H 2.671276 7.020495 8.426148 10.337823 8.855447 43 H 3.372054 6.051908 7.701557 9.822176 9.108581 41 42 43 41 H 0.000000 42 H 6.496019 0.000000 43 H 6.740252 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): 0.3355764 0.0584256 0.0556267 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0797664125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0445747424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000145 -0.000089 0.000059 Rot= 1.000000 0.000002 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3194 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 412. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2960 851. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 6 cycles NFock= 6 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 0.000000412 -0.000001043 -0.000001443 2 9 -0.000002039 0.000003108 0.000001449 3 9 0.000001365 0.000000964 0.000000586 4 8 -0.000002164 0.000001418 -0.000000123 5 1 -0.000001632 0.000000423 -0.000000940 6 7 -0.000001447 -0.000001306 0.000001058 7 7 -0.000003024 0.000000328 -0.000000675 8 7 0.000001530 0.000001365 0.000001806 9 7 0.000000015 -0.000000535 0.000002171 10 7 0.000003224 -0.000000850 0.000001253 11 6 -0.000001497 -0.000001774 0.000000277 12 6 -0.000004944 -0.000001482 -0.000005529 13 6 0.000001460 -0.000000266 -0.000002953 14 6 0.000000465 -0.000002210 -0.000001903 15 6 -0.000002468 0.000002954 -0.000001318 16 6 -0.000001301 0.000000310 0.000001517 17 6 -0.000000529 0.000000421 0.000000580 18 6 -0.000000263 0.000003833 0.000000432 19 6 0.000000505 0.000001017 0.000000653 20 6 -0.000000715 -0.000000804 0.000000613 21 6 -0.000000537 0.000000943 0.000003237 22 6 -0.000000740 0.000000008 -0.000002162 23 6 -0.000002225 -0.000000243 0.000001835 24 6 0.000001968 0.000000184 -0.000003141 25 6 0.000001076 -0.000001664 0.000000857 26 6 0.000000671 -0.000000246 0.000000794 27 6 0.000001893 -0.000002072 -0.000000580 28 6 0.000001684 0.000000413 0.000001844 29 6 0.000002882 -0.000000826 -0.000000187 30 6 0.000001758 0.000000908 0.000001397 31 6 0.000004175 -0.000000721 0.000000106 32 1 -0.000001677 -0.000000095 -0.000000293 33 1 -0.000002075 -0.000000516 -0.000001681 34 1 -0.000001466 0.000001510 -0.000000503 35 1 0.000000299 0.000002558 0.000001409 36 1 0.000001068 -0.000000796 -0.000000172 37 1 -0.000000708 -0.000000052 -0.000000679 38 1 0.000000203 -0.000000448 -0.000000148 39 1 0.000001396 -0.000000660 0.000000138 40 1 0.000003317 -0.000000408 0.000001127 41 1 0.000002179 -0.000000568 0.000000703 42 1 -0.000000501 -0.000001515 -0.000000392 43 1 -0.000001594 -0.000001563 -0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005529 RMS 0.000001630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003054 RMS 0.000000557 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.26D-09 DEPred=-1.10D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.68D-04 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00095 0.00338 0.00526 0.00621 0.01112 Eigenvalues --- 0.01170 0.01395 0.01553 0.01613 0.01839 Eigenvalues --- 0.01860 0.01913 0.01949 0.02072 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02199 0.02223 Eigenvalues --- 0.02225 0.02238 0.02253 0.02257 0.02265 Eigenvalues --- 0.02279 0.02349 0.02468 0.02483 0.02515 Eigenvalues --- 0.02603 0.02831 0.03599 0.04593 0.05389 Eigenvalues --- 0.05532 0.06118 0.06429 0.06918 0.07611 Eigenvalues --- 0.07924 0.08353 0.09181 0.12076 0.12766 Eigenvalues --- 0.15614 0.15864 0.15959 0.15973 0.15997 Eigenvalues --- 0.16002 0.16007 0.16030 0.16062 0.16092 Eigenvalues --- 0.16232 0.16595 0.19861 0.21987 0.22079 Eigenvalues --- 0.22519 0.23003 0.23278 0.23632 0.23801 Eigenvalues --- 0.24036 0.24099 0.24612 0.24928 0.25000 Eigenvalues --- 0.25094 0.25339 0.25776 0.25882 0.26701 Eigenvalues --- 0.28256 0.28401 0.32827 0.34122 0.34807 Eigenvalues --- 0.34922 0.35488 0.35516 0.35780 0.35817 Eigenvalues --- 0.35875 0.35915 0.35950 0.36093 0.36223 Eigenvalues --- 0.36328 0.36509 0.36813 0.39092 0.40250 Eigenvalues --- 0.41295 0.41504 0.42284 0.42732 0.42961 Eigenvalues --- 0.43977 0.45321 0.46099 0.46325 0.46968 Eigenvalues --- 0.47008 0.47254 0.47421 0.48614 0.49717 Eigenvalues --- 0.50290 0.52182 0.52515 0.52558 0.54118 Eigenvalues --- 0.54459 0.54837 0.56202 0.56668 0.57620 Eigenvalues --- 0.60694 0.68303 1.29037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.40306946D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.46109852D-04 Quartic linear search produced a step of 0.15631. Iteration 1 RMS(Cart)= 0.00004700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 -0.00000 0.00000 -0.00000 3.33865 R2 3.17009 0.00000 0.00000 0.00000 0.00001 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 -0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 -0.00000 -0.00000 -0.00001 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 -0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71938 -0.00000 -0.00000 -0.00000 -0.00000 2.71937 R13 2.53284 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51942 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 -0.00000 0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92180 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93994 0.00000 0.00000 0.00000 0.00001 2.93995 R22 2.78205 0.00000 -0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 0.00000 2.63453 R24 2.62781 -0.00000 -0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 -0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 -0.00000 0.00000 0.00000 2.63042 R28 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 -0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 -0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 -0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 -0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 -0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 -0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 -0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15087 -0.00000 -0.00000 0.00000 0.00000 2.15087 A11 2.12189 -0.00000 -0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 -0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13908 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00001 1.87870 A17 1.91744 0.00000 -0.00000 0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 -0.00000 -0.00000 -0.00001 1.88810 A20 1.92174 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00001 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 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0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 -0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.791003D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233561 5.343780 7.762163 2 9 0 -0.194421 7.364162 1.412219 3 9 0 2.991353 10.101024 4.849267 4 8 0 2.755383 5.899206 5.089569 5 1 0 1.812181 5.708047 5.018236 6 7 0 4.877996 6.224326 1.533481 7 7 0 4.822036 8.232275 2.564660 8 7 0 4.703352 7.230563 3.463969 9 7 0 1.900428 7.716659 8.766757 10 7 0 -0.131153 9.169927 15.925976 11 6 0 4.927802 7.576509 1.427360 12 6 0 4.727053 6.045534 2.830293 13 6 0 4.437385 7.514115 4.849489 14 6 0 2.941729 7.292265 5.172578 15 6 0 2.057494 8.057051 4.146129 16 6 0 1.276713 7.346038 3.235934 17 6 0 0.554435 8.056577 2.294866 18 6 0 0.537332 9.448228 2.270995 19 6 0 1.343633 10.155236 3.146623 20 6 0 2.095432 9.442813 4.036933 21 6 0 2.587086 7.820917 6.500025 22 6 0 2.230946 7.104863 7.620923 23 6 0 1.795326 5.502574 9.373649 24 6 0 1.660188 6.847938 9.749138 25 6 0 1.278788 7.323855 11.084014 26 6 0 1.083421 6.438396 12.146897 27 6 0 0.720709 6.909108 13.394995 28 6 0 0.549315 8.281626 13.593525 29 6 0 0.744346 9.176111 12.536716 30 6 0 1.106483 8.695388 11.293525 31 6 0 0.173859 8.771805 14.881148 32 1 0 5.052134 8.090969 0.489017 33 1 0 4.635050 5.108506 3.351015 34 1 0 1.258566 6.267409 3.203857 35 1 0 -0.148993 9.934307 1.583865 36 1 0 2.595194 8.894969 6.619385 37 1 0 1.646541 4.628499 9.985824 38 1 0 1.216368 5.374989 12.012066 39 1 0 0.571115 6.221922 14.214376 40 1 0 0.611004 10.236047 12.695246 41 1 0 1.258895 9.376329 10.469655 42 1 0 4.715610 8.544809 5.032929 43 1 0 5.023326 6.850332 5.481711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629439 5.427050 0.000000 4 O 2.779129 4.936633 4.215294 0.000000 5 H 2.799891 4.446631 4.551620 0.965017 0.000000 6 N 6.823846 5.200322 5.438994 4.154148 4.670041 7 N 6.485187 5.219826 3.473191 4.011164 4.631521 8 N 5.304177 5.311846 3.617947 2.865253 3.618380 9 N 2.598218 7.655186 4.714026 4.189963 4.253671 10 N 9.320897 14.625797 11.546015 11.681499 11.607754 11 C 7.236970 5.126645 4.672522 4.576519 5.108095 12 C 5.570754 5.288726 4.851383 3.002203 3.660255 13 C 4.248630 5.769830 2.963631 2.344078 3.190932 14 C 3.317234 4.897031 2.827742 1.407916 1.951780 15 C 4.524217 3.609083 2.354639 2.456302 2.517651 16 C 5.040967 2.343182 3.623918 2.777723 2.479181 17 C 6.330092 1.348811 4.079620 4.160383 3.809759 18 C 7.062337 2.369871 3.618818 5.045756 4.812642 19 C 6.726462 3.628204 2.370003 4.886908 4.847676 20 C 5.540622 4.056272 1.376882 3.755093 3.871907 21 C 2.802530 5.816458 2.843822 2.389704 2.694512 22 C 1.766740 6.670656 4.151780 2.852437 2.983360 23 C 1.677544 8.414807 6.560964 4.408216 4.360290 24 C 2.557209 8.556301 6.030200 4.879665 4.868664 25 C 3.983338 9.783434 7.036875 6.335876 6.299921 26 C 4.663356 10.850034 8.385132 7.272693 7.202937 27 C 6.038855 12.026283 9.400724 8.610454 8.532523 28 C 6.743323 12.238428 9.259363 9.102743 9.041777 29 C 6.300863 11.310123 8.062343 8.381072 8.348370 30 C 4.997409 10.055085 6.859811 7.001898 6.985805 31 C 8.165395 13.547293 10.504462 10.525736 10.456947 32 H 8.269828 5.376513 5.224837 5.589630 6.057180 33 H 5.027994 5.671923 5.465504 2.679724 3.332816 34 H 4.752037 2.554214 4.517358 2.435557 1.977712 35 H 8.057349 2.576270 4.533478 6.083370 5.788124 36 H 3.748021 6.102451 2.178262 3.367580 3.651474 37 H 2.408503 9.185842 7.625042 5.178565 5.086235 38 H 4.370049 10.876760 8.763085 7.110861 7.027060 39 H 6.720559 12.875791 10.421624 9.388146 9.293724 40 H 7.134582 11.670610 8.200224 9.014037 8.993447 41 H 4.953982 9.391384 5.925821 6.578388 6.593966 42 H 4.884247 6.213846 2.329936 3.293162 4.059228 43 H 3.905502 6.636993 3.885345 2.490378 3.439633 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351395 0.000000 9 N 7.963243 6.875148 6.017660 0.000000 10 N 15.521342 14.280688 13.506858 7.582462 0.000000 11 C 1.357256 1.317067 2.077939 7.940490 15.438325 12 C 1.317753 2.204863 1.344024 6.784104 14.312963 13 C 3.585192 2.425728 1.439030 4.671419 12.095529 14 C 4.258245 3.349688 2.454887 3.765971 11.340361 15 C 4.259113 3.189740 2.854643 4.635810 12.033016 16 C 4.138336 3.715554 3.436159 5.578206 12.897512 17 C 4.757104 4.279729 4.388919 6.619109 13.693675 18 C 5.456999 4.463571 4.867950 6.859393 13.674166 19 C 5.526845 4.016933 4.465662 6.151632 12.901848 20 C 4.936455 3.326764 3.467504 5.038737 12.098822 21 C 5.697713 4.544373 3.747631 2.370746 9.902383 22 C 6.696206 5.792289 4.838271 1.340325 8.877945 23 C 8.455295 7.935652 6.809324 2.298159 7.752018 24 C 8.845349 7.970596 6.993612 1.333216 6.837680 25 C 10.265278 9.271420 8.354725 2.431134 5.370337 26 C 11.273385 10.441001 9.440586 3.704970 4.818495 27 C 12.587592 11.656235 10.704675 4.844014 3.498976 28 C 12.977466 11.827699 10.998576 5.044045 2.586975 29 C 12.119046 10.814818 10.088292 4.204654 3.500518 30 C 10.751229 9.498047 8.739859 2.823618 4.818354 31 C 14.379804 13.175452 12.379165 6.440509 1.158965 32 H 2.146063 2.093133 3.116454 8.865344 16.319630 33 H 2.146510 3.226648 2.126159 6.603853 14.047828 34 H 3.986513 4.119173 3.586345 5.784303 13.122814 35 H 6.247970 5.345092 5.864322 7.791792 14.362477 36 H 6.181419 4.673198 4.143818 2.546040 9.701609 37 H 9.188638 8.839946 7.658291 3.329762 7.685712 38 H 11.132368 10.508016 9.416591 4.059974 5.615698 39 H 13.392323 12.562951 11.561315 5.803263 3.480444 40 H 12.605003 11.152428 10.535498 4.841792 3.482101 41 H 10.143383 8.746073 8.096187 2.462911 5.634383 42 H 4.202041 2.490253 2.046712 4.748952 11.939026 43 H 4.000190 3.234111 2.078038 4.614601 11.875683 11 12 13 14 15 11 C 0.000000 12 C 2.086242 0.000000 13 C 3.457654 2.513521 0.000000 14 C 4.248757 3.198127 1.546153 0.000000 15 C 3.982623 3.592237 2.540349 1.555753 0.000000 16 C 4.080993 3.709542 3.552697 2.554557 1.394135 17 C 4.484347 4.662802 4.679494 3.816356 2.384609 18 C 4.846780 5.426316 5.059628 4.341484 2.786107 19 C 4.738351 5.332659 4.409827 3.854220 2.431254 20 C 4.279635 4.463509 3.140838 2.575028 1.390575 21 C 5.592014 4.604170 2.498400 1.472196 2.424264 22 C 6.771684 5.504804 3.566049 2.556311 3.607068 23 C 8.789603 7.190642 5.612022 4.708103 5.824178 24 C 8.969956 7.610514 5.671258 4.773330 5.745739 25 C 10.326185 9.035958 6.991582 6.140964 7.019843 26 C 11.444782 10.011468 8.102987 7.267979 8.220775 27 C 12.703123 11.331791 9.338382 8.525719 9.415216 28 C 12.949282 11.760135 9.600225 8.809928 9.569657 29 C 11.978222 10.948840 8.688741 7.912515 8.566131 30 C 10.639341 9.578964 7.349552 6.542391 7.238589 31 C 14.318977 13.167658 10.972402 10.203258 10.922435 32 H 1.077318 3.125869 4.441215 5.198796 4.726889 33 H 3.142800 1.075936 2.841030 3.309717 3.996237 34 H 4.281702 3.495594 3.790418 2.785539 2.174621 35 H 5.599781 6.360186 6.128335 5.423266 3.867541 36 H 5.842646 5.198203 2.903955 2.186778 2.666125 37 H 9.628330 7.918280 6.519012 5.651592 6.784238 38 H 11.430548 9.852892 8.139614 7.309679 8.353078 39 H 13.576575 12.120242 10.213663 9.408483 10.341500 40 H 12.356097 11.481269 9.143631 8.407655 8.940232 41 H 9.922869 9.026747 6.719889 5.935847 6.508859 42 H 3.739353 3.331383 1.083231 2.176011 2.844276 43 H 4.119978 2.786663 1.087952 2.150329 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391960 0.000000 19 C 2.811414 2.398477 1.384452 0.000000 20 C 2.389218 2.707604 2.355045 1.365797 0.000000 21 C 3.549208 4.676598 4.973362 4.270894 2.989832 22 C 4.494091 5.664215 6.081234 5.487391 4.281280 23 C 6.429530 7.627051 8.221826 7.786343 6.640488 24 C 6.543469 7.632147 7.996558 7.391322 6.289047 25 C 7.848111 8.849332 9.095714 8.427520 7.403934 26 C 8.959153 9.998042 10.338797 9.741023 8.707595 27 C 10.183642 11.160520 11.411579 10.768218 9.791979 28 C 10.425168 11.300901 11.382477 10.643267 9.750246 29 C 9.494057 10.304606 10.271413 9.460004 8.610626 30 C 8.171566 9.038180 9.071755 8.280061 7.361712 31 C 11.783892 12.612331 12.633512 11.873556 11.033572 32 H 4.728031 4.846810 5.039944 5.007699 4.812200 33 H 4.037105 5.143733 6.065551 6.028656 5.070143 34 H 1.079258 2.126779 3.392347 3.889179 3.387853 35 H 3.385426 2.127487 1.086031 2.172316 3.361035 36 H 3.947825 4.854798 4.842456 3.900609 2.686811 37 H 7.285794 8.490892 9.163989 8.798366 7.666057 38 H 8.994952 10.102131 10.580209 10.072886 8.995704 39 H 11.058376 12.059890 12.371521 11.771274 10.783229 40 H 9.913319 10.626438 10.454237 9.577028 8.820382 41 H 7.513263 8.310546 8.230665 7.364827 6.487229 42 H 4.061066 5.005071 5.089445 4.185912 2.943425 43 H 4.396174 5.619786 6.097696 5.469477 4.169041 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776150 2.414362 0.000000 24 C 3.516043 2.218349 1.403302 0.000000 25 C 4.792876 3.598271 2.551318 1.467602 0.000000 26 C 6.004958 4.716506 3.012220 2.499926 1.397114 27 C 7.201067 5.971519 4.393673 3.765453 2.413318 28 C 7.394762 6.315428 5.204135 4.250743 2.783362 29 C 6.455530 5.537604 4.960284 3.745630 2.413881 30 C 5.092595 4.157185 3.788732 2.470788 1.398101 31 C 8.773316 7.727947 6.606782 5.678729 4.211372 32 H 6.502431 7.732761 9.810366 9.939832 11.273001 33 H 4.633313 5.291245 6.670190 7.267145 8.716165 34 H 3.878540 4.599709 6.240145 6.583238 7.950682 35 H 6.010090 7.079261 9.170680 8.914623 9.955192 36 H 1.080695 2.083323 4.442309 3.854858 4.912661 37 H 4.819434 3.473710 1.077452 2.232065 2.933634 38 H 6.184175 4.827418 2.704203 2.736311 2.159458 39 H 8.132166 6.856256 5.044679 4.638569 3.393262 40 H 6.936750 6.178776 5.902659 4.610816 3.394535 41 H 4.465575 3.770903 4.061399 2.659500 2.142540 42 H 2.684587 3.865839 6.051867 5.870060 7.065274 43 H 2.813231 3.526812 5.232936 5.433382 6.755115 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403227 1.397353 0.000000 29 C 2.786039 2.424150 1.398209 0.000000 30 C 2.413046 2.784923 2.402423 1.381217 0.000000 31 C 3.707861 2.444859 1.428011 2.446484 3.707650 32 H 12.425290 13.664637 13.857845 12.840623 11.518285 33 H 9.578632 10.929124 11.474795 10.773118 9.402126 34 H 8.946388 10.225476 10.606852 9.789138 8.447540 35 H 11.194547 12.223380 12.142938 11.015346 9.868568 36 H 6.234870 7.305220 7.293864 6.206407 4.909550 37 H 2.874555 4.204854 5.250214 5.291671 4.305965 38 H 1.080133 2.124075 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864715 40 H 3.866008 3.401501 2.151854 1.079989 2.141016 41 H 3.387533 3.864510 3.385328 2.139530 1.079662 42 H 8.260648 9.410574 9.524237 8.513301 7.227969 43 H 7.753531 9.007554 9.373735 8.572748 7.247281 31 32 33 34 35 31 C 0.000000 32 H 15.211658 0.000000 33 H 12.894415 4.154525 0.000000 34 H 11.991985 5.008681 3.572863 0.000000 35 H 13.351906 5.625683 7.021271 4.248734 0.000000 36 H 8.610155 6.653148 5.401903 4.511815 5.828143 37 H 6.580272 10.666588 7.292618 6.987962 10.097943 38 H 4.566926 12.444690 9.315159 8.853402 11.462939 39 H 2.665389 14.558789 11.651947 11.032052 13.184467 40 H 2.667072 13.164992 11.392948 10.308049 11.141428 41 H 4.583015 10.754253 8.960344 7.902987 9.013920 42 H 10.847416 4.578904 3.826683 4.525838 6.122999 43 H 10.749828 5.144609 2.779313 4.438675 7.173353 36 37 38 39 40 36 H 0.000000 37 H 5.516849 0.000000 38 H 6.585775 2.201807 0.000000 39 H 8.302166 4.645018 2.446184 0.000000 40 H 6.530818 6.313311 4.946017 4.292149 0.000000 41 H 4.103899 4.788136 4.288538 4.944315 2.472272 42 H 2.671257 7.020529 8.426197 10.337872 8.855459 43 H 3.372042 6.051963 7.701630 9.822246 9.108607 41 42 43 41 H 0.000000 42 H 6.496021 0.000000 43 H 6.740266 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355771 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826271465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474354139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000047 -0.000025 0.000017 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3029. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3287 3173. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3314 2647. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001278 -0.000001182 -0.000000089 2 9 -0.000001713 0.000002911 0.000001092 3 9 0.000001544 0.000001157 0.000001094 4 8 -0.000002307 0.000000022 -0.000000673 5 1 -0.000001048 0.000000698 -0.000000589 6 7 -0.000005402 -0.000000722 -0.000000102 7 7 0.000000939 -0.000000756 -0.000001137 8 7 -0.000003769 -0.000000208 0.000000205 9 7 0.000000586 -0.000001160 0.000000103 10 7 0.000003436 -0.000000600 0.000001533 11 6 -0.000001029 0.000000413 -0.000000891 12 6 0.000001510 -0.000001659 -0.000002588 13 6 -0.000001052 -0.000001338 -0.000001637 14 6 0.000000293 0.000000626 -0.000000900 15 6 -0.000000959 0.000000854 -0.000000043 16 6 -0.000001378 0.000001585 0.000000409 17 6 -0.000001349 0.000001125 -0.000000058 18 6 -0.000000093 0.000002857 0.000001357 19 6 0.000001066 0.000001384 0.000001356 20 6 -0.000001516 -0.000000111 -0.000001178 21 6 -0.000000698 -0.000000301 0.000001639 22 6 -0.000000113 0.000001395 -0.000000559 23 6 -0.000000411 0.000000158 0.000000100 24 6 0.000000573 -0.000000457 -0.000000724 25 6 0.000000924 -0.000001022 0.000000701 26 6 0.000001049 -0.000000621 -0.000000294 27 6 0.000001517 -0.000001020 0.000000554 28 6 0.000002121 -0.000000202 0.000001327 29 6 0.000002727 -0.000000243 0.000000439 30 6 0.000001952 -0.000000203 0.000000806 31 6 0.000003676 -0.000001101 -0.000000019 32 1 -0.000001817 -0.000000134 -0.000000643 33 1 -0.000002348 -0.000000424 -0.000001266 34 1 -0.000001609 0.000001456 0.000000299 35 1 -0.000000055 0.000002358 0.000001239 36 1 0.000000795 -0.000000515 -0.000000143 37 1 -0.000000791 -0.000000301 -0.000000640 38 1 0.000000202 -0.000000454 -0.000000096 39 1 0.000001418 -0.000000661 0.000000055 40 1 0.000003363 -0.000000562 0.000001076 41 1 0.000002162 -0.000000386 0.000000690 42 1 -0.000000052 -0.000001399 -0.000000600 43 1 -0.000001065 -0.000001258 -0.000001203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005402 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001672 RMS 0.000000392 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.56D-10 DEPred=-2.79D-10 R= 5.57D-01 Trust test= 5.57D-01 RLast= 1.91D-04 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00301 0.00532 0.00605 0.01069 Eigenvalues --- 0.01172 0.01385 0.01532 0.01613 0.01839 Eigenvalues --- 0.01857 0.01884 0.01930 0.02061 0.02118 Eigenvalues --- 0.02123 0.02157 0.02183 0.02187 0.02223 Eigenvalues --- 0.02225 0.02238 0.02251 0.02254 0.02259 Eigenvalues --- 0.02274 0.02352 0.02478 0.02481 0.02507 Eigenvalues --- 0.02603 0.03579 0.04555 0.04894 0.05380 Eigenvalues --- 0.05573 0.06166 0.06421 0.06969 0.07562 Eigenvalues --- 0.07948 0.08345 0.09159 0.12080 0.12784 Eigenvalues --- 0.15601 0.15873 0.15961 0.15965 0.15998 Eigenvalues --- 0.16003 0.16006 0.16033 0.16084 0.16091 Eigenvalues --- 0.16218 0.16741 0.19917 0.21777 0.22057 Eigenvalues --- 0.22931 0.23004 0.23273 0.23633 0.23803 Eigenvalues --- 0.24014 0.24132 0.24439 0.24901 0.25007 Eigenvalues --- 0.25066 0.25340 0.25793 0.25897 0.26672 Eigenvalues --- 0.28255 0.28354 0.32905 0.34204 0.34815 Eigenvalues --- 0.35008 0.35509 0.35510 0.35768 0.35820 Eigenvalues --- 0.35877 0.35935 0.35951 0.36098 0.36220 Eigenvalues --- 0.36322 0.36543 0.36739 0.38734 0.40461 Eigenvalues --- 0.41316 0.41440 0.42305 0.42497 0.42962 Eigenvalues --- 0.43789 0.45287 0.45923 0.46298 0.46737 Eigenvalues --- 0.46983 0.47272 0.47373 0.48523 0.49608 Eigenvalues --- 0.50274 0.52189 0.52505 0.52777 0.54072 Eigenvalues --- 0.54602 0.55018 0.56101 0.56625 0.57465 Eigenvalues --- 0.60710 0.67291 1.29102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.46835374D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.13046509D-04 Quartic linear search produced a step of -0.30526. Iteration 1 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 -0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 -0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 -0.00000 -0.00000 2.48890 R11 2.53984 0.00000 -0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 -0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 -0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 -0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 -0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 -0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 -0.00000 0.00000 0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 -0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 -0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 -0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 -0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 -0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 -0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 -0.00000 0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 -0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 0.00000 1.95729 A9 2.01039 -0.00000 -0.00000 0.00000 0.00000 2.01039 A10 2.15087 0.00000 -0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 -0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13908 -0.00000 -0.00000 0.00000 -0.00000 2.13908 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 -0.00000 0.00000 0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 -0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 -0.00000 0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 -0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 -0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 -0.00000 0.00000 0.00000 1.94972 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 -0.00000 0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08885 0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13153 -0.00000 -0.00000 0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 -0.00000 0.00000 2.08583 A37 2.05566 -0.00000 -0.00000 0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 -0.00000 0.00000 2.14082 A39 2.05611 -0.00000 -0.00000 0.00000 -0.00000 2.05611 A40 2.03511 0.00000 -0.00000 0.00000 0.00000 2.03512 A41 2.08679 -0.00000 -0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 -0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 0.00000 2.22632 A44 2.04279 -0.00000 -0.00000 -0.00000 -0.00000 2.04279 A45 2.01403 -0.00000 -0.00000 0.00000 0.00000 2.01403 A46 1.96819 -0.00000 -0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 -0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 -0.00000 -0.00000 0.00000 -0.00000 2.10027 A51 2.22992 0.00000 -0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 -0.00000 0.00000 0.00000 1.99345 A53 2.10103 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 0.00000 -0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 -0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 -0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 -0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 -0.00000 0.00000 -0.00000 2.09153 A66 2.09278 0.00000 -0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 -0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 -0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00001 -0.00000 3.14126 D1 -0.00577 -0.00000 -0.00000 0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 -0.00000 -0.00000 -0.00001 3.08079 D3 0.00206 0.00000 0.00000 -0.00000 0.00000 0.00207 D4 3.13754 0.00000 -0.00000 0.00000 0.00000 3.13754 D5 -2.84922 0.00000 -0.00001 0.00002 0.00001 -2.84920 D6 -0.76901 0.00000 -0.00001 0.00002 0.00001 -0.76900 D7 1.31435 -0.00000 -0.00001 0.00002 0.00001 1.31436 D8 0.00322 -0.00000 -0.00000 -0.00001 -0.00001 0.00320 D9 3.13682 -0.00000 -0.00000 -0.00000 -0.00001 3.13681 D10 -0.01137 0.00000 0.00001 0.00001 0.00003 -0.01134 D11 3.13329 0.00000 -0.00000 0.00001 0.00000 3.13329 D12 -0.01284 0.00000 0.00001 0.00001 0.00002 -0.01281 D13 -3.04078 0.00000 -0.00000 0.00002 0.00002 -3.04076 D14 0.00595 -0.00000 -0.00000 -0.00000 -0.00001 0.00594 D15 -3.12780 -0.00000 -0.00001 -0.00001 -0.00001 -3.12781 D16 0.01603 -0.00000 -0.00002 -0.00002 -0.00003 0.01599 D17 -3.12846 -0.00000 -0.00000 -0.00001 -0.00001 -3.12847 D18 3.03163 -0.00000 0.00000 -0.00003 -0.00003 3.03160 D19 -0.11286 0.00000 0.00001 -0.00002 -0.00001 -0.11287 D20 1.75916 0.00000 0.00002 -0.00002 -0.00000 1.75916 D21 -0.34842 0.00000 0.00002 -0.00002 -0.00000 -0.34842 D22 -2.44103 0.00000 0.00002 -0.00002 -0.00000 -2.44103 D23 -1.24444 -0.00000 -0.00000 -0.00001 -0.00001 -1.24444 D24 2.93117 -0.00000 -0.00000 -0.00001 -0.00001 2.93116 D25 0.83856 -0.00000 0.00000 -0.00001 -0.00001 0.83855 D26 0.00799 0.00000 0.00000 -0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00001 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 -0.00000 -0.00000 0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21167 D31 -0.89058 0.00000 0.00000 0.00000 0.00001 -0.89057 D32 -2.94721 -0.00000 -0.00000 0.00000 0.00000 -2.94720 D33 -2.99351 -0.00000 -0.00000 0.00001 0.00000 -2.99350 D34 1.18744 0.00000 -0.00000 0.00001 0.00001 1.18744 D35 -0.86919 0.00000 -0.00000 0.00001 0.00000 -0.86919 D36 -0.88896 -0.00000 -0.00000 0.00001 0.00000 -0.88896 D37 -2.99120 0.00000 -0.00000 0.00001 0.00001 -2.99120 D38 1.23536 -0.00000 -0.00000 0.00001 0.00000 1.23536 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12355 0.00000 -0.00000 0.00000 0.00000 -3.12355 D41 1.95889 -0.00000 -0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 -0.00000 -0.00000 0.00000 -0.00000 -1.09595 D43 -2.21052 0.00000 -0.00000 0.00000 -0.00000 -2.21052 D44 1.01782 0.00000 -0.00000 0.00001 0.00000 1.01782 D45 0.10489 0.00000 0.00001 -0.00001 -0.00000 0.10489 D46 -3.02667 0.00000 0.00001 -0.00001 0.00000 -3.02667 D47 -1.94531 0.00000 0.00001 -0.00001 -0.00000 -1.94531 D48 1.20631 0.00000 0.00001 -0.00001 0.00000 1.20631 D49 2.24378 -0.00000 0.00001 -0.00002 -0.00000 2.24378 D50 -0.88778 -0.00000 0.00001 -0.00001 -0.00000 -0.88778 D51 -3.08647 0.00000 -0.00000 0.00001 0.00001 -3.08646 D52 -0.00572 0.00000 0.00000 -0.00000 0.00000 -0.00572 D53 -0.02856 0.00000 -0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00001 -0.00000 3.05219 D55 0.04037 -0.00000 0.00000 -0.00001 -0.00001 0.04036 D56 3.13506 -0.00000 0.00000 -0.00002 -0.00001 3.13505 D57 -3.01590 -0.00000 -0.00000 -0.00000 -0.00000 -3.01590 D58 0.07879 -0.00000 0.00000 -0.00001 -0.00001 0.07878 D59 3.13607 0.00000 -0.00000 0.00001 0.00000 3.13608 D60 -0.05235 -0.00000 -0.00000 0.00000 0.00000 -0.05235 D61 0.05309 0.00000 -0.00001 0.00002 0.00001 0.05310 D62 -3.13533 0.00000 -0.00001 0.00001 0.00001 -3.13533 D63 -3.10145 -0.00000 0.00000 -0.00001 -0.00001 -3.10146 D64 0.08401 -0.00000 0.00000 -0.00001 -0.00001 0.08400 D65 0.08767 -0.00000 0.00000 -0.00001 -0.00001 0.08767 D66 -3.01005 -0.00000 0.00000 -0.00001 -0.00001 -3.01006 D67 -0.03847 0.00000 -0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 -0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 -0.00000 0.00000 3.04899 D70 -0.04439 0.00000 -0.00000 0.00001 0.00001 -0.04438 D71 0.08638 0.00000 -0.00001 0.00002 0.00001 0.08639 D72 -3.11473 0.00000 -0.00001 0.00001 0.00000 -3.11472 D73 -3.06510 0.00000 -0.00000 0.00001 0.00001 -3.06509 D74 0.01698 0.00000 -0.00000 0.00000 0.00000 0.01698 D75 0.00202 -0.00000 -0.00000 0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08785 0.00000 0.00001 -0.00002 -0.00001 -3.08786 D80 0.05481 0.00000 0.00001 -0.00002 -0.00001 0.05480 D81 0.06415 0.00000 0.00001 -0.00002 -0.00001 0.06413 D82 -3.07638 -0.00000 0.00001 -0.00002 -0.00001 -3.07639 D83 -3.13843 -0.00000 -0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 -0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 -0.00000 -0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 -0.00000 -0.00000 0.00000 0.00000 3.13646 D94 -0.00385 -0.00000 -0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13935 -0.00000 -0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.277730D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233567 5.343778 7.762169 2 9 0 -0.194417 7.364155 1.412222 3 9 0 2.991349 10.101028 4.849271 4 8 0 2.755382 5.899207 5.089569 5 1 0 1.812181 5.708049 5.018229 6 7 0 4.877965 6.224336 1.533471 7 7 0 4.822038 8.232280 2.564662 8 7 0 4.703354 7.230564 3.463966 9 7 0 1.900426 7.716657 8.766759 10 7 0 -0.131163 9.169929 15.925976 11 6 0 4.927779 7.576520 1.427357 12 6 0 4.727058 6.045537 2.830285 13 6 0 4.437388 7.514111 4.849488 14 6 0 2.941732 7.292264 5.172580 15 6 0 2.057495 8.057051 4.146132 16 6 0 1.276716 7.346035 3.235939 17 6 0 0.554442 8.056572 2.294865 18 6 0 0.537345 9.448223 2.270987 19 6 0 1.343641 10.155234 3.146616 20 6 0 2.095433 9.442813 4.036933 21 6 0 2.587089 7.820915 6.500030 22 6 0 2.230946 7.104862 7.620926 23 6 0 1.795333 5.502574 9.373656 24 6 0 1.660190 6.847937 9.749141 25 6 0 1.278788 7.323854 11.084017 26 6 0 1.083412 6.438395 12.146898 27 6 0 0.720699 6.909109 13.394996 28 6 0 0.549311 8.281628 13.593527 29 6 0 0.744351 9.176112 12.536718 30 6 0 1.106489 8.695388 11.293529 31 6 0 0.173854 8.771807 14.881148 32 1 0 5.052095 8.090985 0.489015 33 1 0 4.635064 5.108506 3.351003 34 1 0 1.258572 6.267407 3.203864 35 1 0 -0.148974 9.934300 1.583849 36 1 0 2.595200 8.894968 6.619388 37 1 0 1.646555 4.628499 9.985833 38 1 0 1.216354 5.374988 12.012068 39 1 0 0.571098 6.221924 14.214376 40 1 0 0.611014 10.236049 12.695248 41 1 0 1.258907 9.376328 10.469659 42 1 0 4.715617 8.544802 5.032933 43 1 0 5.023327 6.850322 5.481706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629444 5.427051 0.000000 4 O 2.779133 4.936625 4.215297 0.000000 5 H 2.799904 4.446618 4.551620 0.965017 0.000000 6 N 6.823848 5.200283 5.438988 4.154143 4.670024 7 N 6.485192 5.219825 3.473194 4.011167 4.631520 8 N 5.304183 5.311841 3.617954 2.865256 3.618379 9 N 2.598219 7.655183 4.714027 4.189964 4.253677 10 N 9.320897 14.625794 11.546013 11.681501 11.607761 11 C 7.236972 5.126618 4.672515 4.576515 5.108081 12 C 5.570767 5.288721 4.851391 3.002213 3.660260 13 C 4.248633 5.769826 2.963642 2.344077 3.190931 14 C 3.317238 4.897028 2.827746 1.407916 1.951780 15 C 4.524221 3.609083 2.354640 2.456301 2.517646 16 C 5.040968 2.343182 3.623919 2.777717 2.479169 17 C 6.330096 1.348811 4.079621 4.160376 3.809747 18 C 7.062345 2.369871 3.618818 5.045752 4.812634 19 C 6.726471 3.628204 2.370003 4.886906 4.847672 20 C 5.540627 4.056271 1.376883 3.755093 3.871903 21 C 2.802532 5.816458 2.843826 2.389704 2.694516 22 C 1.766741 6.670654 4.151782 2.852438 2.983367 23 C 1.677544 8.414809 6.560968 4.408220 4.360303 24 C 2.557208 8.556300 6.030201 4.879666 4.868673 25 C 3.983338 9.783433 7.036875 6.335878 6.299930 26 C 4.663357 10.850030 8.385134 7.272695 7.202946 27 C 6.038856 12.026279 9.400725 8.610456 8.532532 28 C 6.743324 12.238426 9.259362 9.102745 9.041785 29 C 6.300863 11.310123 8.062339 8.381073 8.348377 30 C 4.997409 10.055086 6.859809 7.001899 6.985813 31 C 8.165395 13.547291 10.504460 10.525737 10.456955 32 H 8.269826 5.376474 5.224823 5.589623 6.057162 33 H 5.028014 5.671922 5.465517 2.679743 3.332830 34 H 4.752036 2.554215 4.517359 2.435549 1.977697 35 H 8.057359 2.576270 4.533477 6.083366 5.788117 36 H 3.748023 6.102453 2.178263 3.367579 3.651476 37 H 2.408503 9.185847 7.625045 5.178570 5.086251 38 H 4.370050 10.876755 8.763089 7.110865 7.027071 39 H 6.720559 12.875785 10.421624 9.388149 9.293733 40 H 7.134582 11.670611 8.200218 9.014037 8.993453 41 H 4.953981 9.391387 5.925817 6.578387 6.593972 42 H 4.884246 6.213848 2.329951 3.293161 4.059227 43 H 3.905503 6.636985 3.885357 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257947 0.000000 8 N 2.183987 1.351395 0.000000 9 N 7.963242 6.875151 6.017666 0.000000 10 N 15.521342 14.280689 13.506863 7.582462 0.000000 11 C 1.357256 1.317067 2.077939 7.940487 15.438322 12 C 1.317752 2.204864 1.344025 6.784115 14.312975 13 C 3.585191 2.425727 1.439029 4.671426 12.095535 14 C 4.258237 3.349689 2.454889 3.765973 11.340363 15 C 4.259095 3.189742 2.854645 4.635810 12.033014 16 C 4.138309 3.715556 3.436157 5.578203 12.897509 17 C 4.757064 4.279724 4.388912 6.619110 13.693677 18 C 5.456955 4.463559 4.867940 6.859400 13.674175 19 C 5.526811 4.016923 4.465655 6.151640 12.901857 20 C 4.936436 3.326762 3.467504 5.038739 12.098823 21 C 5.697709 4.544374 3.747635 2.370746 9.902383 22 C 6.696204 5.792291 4.838276 1.340325 8.877945 23 C 8.455298 7.935656 6.809329 2.298159 7.752018 24 C 8.845349 7.970598 6.993617 1.333216 6.837680 25 C 10.265279 9.271422 8.354731 2.431134 5.370337 26 C 11.273389 10.441006 9.440594 3.704971 4.818495 27 C 12.587596 11.656239 10.704683 4.844014 3.498976 28 C 12.977467 11.827700 10.998582 5.044045 2.586975 29 C 12.119043 10.814817 10.088294 4.204653 3.500518 30 C 10.751226 9.498047 8.739862 2.823617 4.818354 31 C 14.379804 13.175453 12.379170 6.440509 1.158965 32 H 2.146064 2.093132 3.116453 8.865336 16.319621 33 H 2.146509 3.226648 2.126159 6.603870 14.047846 34 H 3.986487 4.119175 3.586342 5.784298 13.122809 35 H 6.247918 5.345075 5.864309 7.791802 14.362492 36 H 6.181412 4.673197 4.143820 2.546041 9.701609 37 H 9.188641 8.839950 7.658297 3.329762 7.685711 38 H 11.132376 10.508024 9.416601 4.059976 5.615696 39 H 13.392328 12.562956 11.561323 5.803264 3.480442 40 H 12.604998 11.152425 10.535499 4.841791 3.482103 41 H 10.143377 8.746069 8.096187 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748956 11.939030 43 H 4.000194 3.234111 2.078037 4.614610 11.875694 11 12 13 14 15 11 C 0.000000 12 C 2.086242 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248750 3.198134 1.546154 0.000000 15 C 3.982609 3.592243 2.540351 1.555753 0.000000 16 C 4.080974 3.709543 3.552695 2.554555 1.394135 17 C 4.484317 4.662795 4.679490 3.816354 2.384609 18 C 4.846740 5.426305 5.059624 4.341484 2.786106 19 C 4.738318 5.332653 4.409827 3.854221 2.431253 20 C 4.279617 4.463511 3.140842 2.575029 1.390575 21 C 5.592009 4.604179 2.498404 1.472198 2.424265 22 C 6.771681 5.504815 3.566054 2.556313 3.607068 23 C 8.789604 7.190655 5.612026 4.708106 5.824181 24 C 8.969954 7.610526 5.671263 4.773331 5.745739 25 C 10.326183 9.035970 6.991588 6.140966 7.019844 26 C 11.444783 10.011482 8.102995 7.267982 8.220775 27 C 12.703124 11.331805 9.338390 8.525722 9.415215 28 C 12.949280 11.760147 9.600232 8.809930 9.569656 29 C 11.978217 10.948849 8.688745 7.912515 8.566130 30 C 10.639336 9.578973 7.349556 6.542392 7.238589 31 C 14.318974 13.167670 10.972408 10.203259 10.922434 32 H 1.077318 3.125868 4.441213 5.198785 4.726869 33 H 3.142800 1.075935 2.841032 3.309730 3.996249 34 H 4.281686 3.495595 3.790412 2.785535 2.174621 35 H 5.599735 6.360171 6.128331 5.423266 3.867540 36 H 5.842638 5.198209 2.903958 2.186778 2.666126 37 H 9.628332 7.918293 6.519014 5.651596 6.784242 38 H 11.430553 9.852909 8.139623 7.309684 8.353079 39 H 13.576577 12.120258 10.213671 9.408486 10.341499 40 H 12.356088 11.481276 9.143634 8.407654 8.940230 41 H 9.922860 9.026753 6.719890 5.935846 6.508858 42 H 3.739354 3.331384 1.083231 2.176010 2.844280 43 H 4.119980 2.786662 1.087952 2.150328 3.469310 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428373 1.391961 0.000000 19 C 2.811415 2.398478 1.384451 0.000000 20 C 2.389218 2.707604 2.355045 1.365796 0.000000 21 C 3.549208 4.676601 4.973368 4.270901 2.989836 22 C 4.494089 5.664216 6.081240 5.487398 4.281283 23 C 6.429532 7.627056 8.221836 7.786354 6.640493 24 C 6.543467 7.632149 7.996566 7.391330 6.289049 25 C 7.848109 8.849335 9.095723 8.427529 7.403937 26 C 8.959150 9.998043 10.338805 9.741032 8.707597 27 C 10.183639 11.160520 11.411587 10.768226 9.791981 28 C 10.425166 11.300904 11.382487 10.643275 9.750248 29 C 9.494055 10.304610 10.271423 9.460013 8.610627 30 C 8.171566 9.038185 9.071767 8.280071 7.361714 31 C 11.783889 12.612332 12.633521 11.873564 11.033573 32 H 4.728005 4.846768 5.039889 5.007654 4.812173 33 H 4.037112 5.143733 6.065548 6.028656 5.070151 34 H 1.079258 2.126779 3.392347 3.889180 3.387853 35 H 3.385426 2.127487 1.086031 2.172316 3.361034 36 H 3.947825 4.854801 4.842464 3.900618 2.686815 37 H 7.285798 8.490899 9.164002 8.798377 7.666063 38 H 8.994949 10.102131 10.580216 10.072894 8.995708 39 H 11.058372 12.059890 12.371527 11.771281 10.783231 40 H 9.913318 10.626442 10.454249 9.577038 8.820382 41 H 7.513263 8.310552 8.230678 7.364838 6.487231 42 H 4.061068 5.005073 5.089447 4.185917 2.943434 43 H 4.396168 5.619780 6.097692 5.469477 4.169045 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516043 2.218349 1.403302 0.000000 25 C 4.792876 3.598272 2.551317 1.467603 0.000000 26 C 6.004959 4.716507 3.012220 2.499927 1.397114 27 C 7.201067 5.971520 4.393673 3.765454 2.413318 28 C 7.394762 6.315428 5.204136 4.250744 2.783363 29 C 6.455529 5.537604 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678730 4.211372 32 H 6.502422 7.732754 9.810363 9.939826 11.272994 33 H 4.633328 5.291262 6.670210 7.267163 8.716183 34 H 3.878538 4.599704 6.240145 6.583233 7.950679 35 H 6.010098 7.079269 9.170694 8.914635 9.955206 36 H 1.080695 2.083324 4.442309 3.854858 4.912662 37 H 4.819435 3.473711 1.077452 2.232064 2.933632 38 H 6.184177 4.827421 2.704203 2.736312 2.159457 39 H 8.132167 6.856257 5.044679 4.638570 3.393262 40 H 6.936748 6.178775 5.902658 4.610815 3.394535 41 H 4.465572 3.770901 4.061397 2.659499 2.142540 42 H 2.684589 3.865841 6.051866 5.870060 7.065276 43 H 2.813235 3.526818 5.232938 5.433388 6.755124 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784923 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425287 13.664632 13.857837 12.840612 11.518274 33 H 9.578653 10.929145 11.474814 10.773134 9.402142 34 H 8.946383 10.225471 10.606848 9.789134 8.447538 35 H 11.194559 12.223392 12.142953 11.015363 9.868585 36 H 6.234871 7.305221 7.293864 6.206406 4.909550 37 H 2.874554 4.204853 5.250214 5.291670 4.305964 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140978 1.079809 2.151351 3.401732 3.864715 40 H 3.866008 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864510 3.385328 2.139530 1.079662 42 H 8.260652 9.410577 9.524239 8.513301 7.227969 43 H 7.753541 9.007565 9.373745 8.572756 7.247288 31 32 33 34 35 31 C 0.000000 32 H 15.211649 0.000000 33 H 12.894433 4.154524 0.000000 34 H 11.991981 5.008659 3.572870 0.000000 35 H 13.351921 5.625619 7.021263 4.248734 0.000000 36 H 8.610155 6.653135 5.401914 4.511813 5.828153 37 H 6.580271 10.666586 7.292637 6.987964 10.097959 38 H 4.566925 12.444690 9.315183 8.853398 11.462949 39 H 2.665388 14.558786 11.651969 11.032047 13.184478 40 H 2.667072 13.164977 11.392962 10.308046 11.141447 41 H 4.583015 10.754238 8.960357 7.902985 9.013939 42 H 10.847418 4.578904 3.826684 4.525836 6.123001 43 H 10.749838 5.144612 2.779310 4.438664 7.173347 36 37 38 39 40 36 H 0.000000 37 H 5.516850 0.000000 38 H 6.585778 2.201806 0.000000 39 H 8.302168 4.645017 2.446184 0.000000 40 H 6.530816 6.313311 4.946017 4.292149 0.000000 41 H 4.103897 4.788135 4.288538 4.944315 2.472272 42 H 2.671259 7.020526 8.426203 10.337877 8.855459 43 H 3.372047 6.051962 7.701642 9.822258 9.108614 41 42 43 41 H 0.000000 42 H 6.496019 0.000000 43 H 6.740270 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355780 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825340457 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473422998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000008 -0.000004 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2646 587. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001220 -0.000000628 -0.000000056 2 9 -0.000001693 0.000002759 0.000000748 3 9 0.000001302 0.000000431 0.000000807 4 8 -0.000001854 -0.000000289 -0.000000573 5 1 -0.000001195 0.000000768 -0.000000316 6 7 -0.000002214 -0.000000572 -0.000000524 7 7 -0.000001381 -0.000001008 -0.000001266 8 7 -0.000000835 -0.000000843 -0.000000260 9 7 0.000000877 -0.000000849 -0.000000336 10 7 0.000003623 -0.000000627 0.000001346 11 6 -0.000001520 0.000000659 -0.000001086 12 6 -0.000002807 -0.000000828 -0.000001613 13 6 -0.000000976 -0.000001251 -0.000000908 14 6 -0.000000181 0.000000565 -0.000000493 15 6 -0.000000451 0.000000603 0.000000349 16 6 -0.000001285 0.000001762 0.000000016 17 6 -0.000001486 0.000001705 0.000000167 18 6 -0.000000196 0.000002221 0.000001369 19 6 0.000000796 0.000001627 0.000001164 20 6 -0.000000631 0.000000262 -0.000000649 21 6 -0.000000266 -0.000000600 0.000000285 22 6 -0.000000185 0.000000865 -0.000000210 23 6 -0.000000360 -0.000000035 -0.000000694 24 6 0.000000356 -0.000000537 0.000000300 25 6 0.000000987 -0.000000580 0.000000438 26 6 0.000001059 -0.000000689 -0.000000344 27 6 0.000001447 -0.000000526 0.000000682 28 6 0.000002407 -0.000000571 0.000000873 29 6 0.000002658 -0.000000265 0.000000795 30 6 0.000001996 -0.000000550 0.000000565 31 6 0.000003285 -0.000001009 0.000000380 32 1 -0.000001633 -0.000000198 -0.000000789 33 1 -0.000002546 -0.000000570 -0.000001148 34 1 -0.000001822 0.000001496 0.000000219 35 1 -0.000000226 0.000002461 0.000001176 36 1 0.000000700 -0.000000256 0.000000017 37 1 -0.000000856 -0.000000440 -0.000000584 38 1 0.000000210 -0.000000552 -0.000000147 39 1 0.000001416 -0.000000716 0.000000085 40 1 0.000003371 -0.000000538 0.000001076 41 1 0.000002161 -0.000000300 0.000000691 42 1 0.000000084 -0.000001099 -0.000000571 43 1 -0.000000916 -0.000001257 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003623 RMS 0.000001194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000763 RMS 0.000000165 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.27D-10 DEPred=-1.28D-10 R= 9.97D-01 Trust test= 9.97D-01 RLast= 7.74D-05 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00325 0.00531 0.00620 0.01074 Eigenvalues --- 0.01171 0.01376 0.01506 0.01617 0.01839 Eigenvalues --- 0.01851 0.01872 0.01934 0.02071 0.02118 Eigenvalues --- 0.02124 0.02180 0.02183 0.02188 0.02223 Eigenvalues --- 0.02225 0.02237 0.02249 0.02254 0.02258 Eigenvalues --- 0.02288 0.02353 0.02478 0.02488 0.02504 Eigenvalues --- 0.02614 0.03574 0.04606 0.05333 0.05491 Eigenvalues --- 0.05750 0.06235 0.06465 0.07086 0.07449 Eigenvalues --- 0.07935 0.08350 0.09168 0.12076 0.12786 Eigenvalues --- 0.15665 0.15815 0.15943 0.15965 0.15999 Eigenvalues --- 0.16005 0.16007 0.16029 0.16073 0.16092 Eigenvalues --- 0.16108 0.16668 0.19948 0.22045 0.22302 Eigenvalues --- 0.22960 0.23013 0.23381 0.23657 0.23828 Eigenvalues --- 0.23949 0.24197 0.24420 0.24882 0.25007 Eigenvalues --- 0.25063 0.25481 0.25759 0.25904 0.26537 Eigenvalues --- 0.28310 0.28627 0.32951 0.34161 0.34889 Eigenvalues --- 0.35201 0.35431 0.35513 0.35780 0.35823 Eigenvalues --- 0.35878 0.35949 0.35950 0.36088 0.36191 Eigenvalues --- 0.36311 0.36480 0.36915 0.38285 0.40466 Eigenvalues --- 0.41232 0.41415 0.41998 0.42320 0.42964 Eigenvalues --- 0.43711 0.45344 0.45679 0.46243 0.46673 Eigenvalues --- 0.47008 0.47281 0.47379 0.48572 0.49675 Eigenvalues --- 0.50288 0.52188 0.52486 0.52664 0.53459 Eigenvalues --- 0.54095 0.54778 0.55770 0.56511 0.57599 Eigenvalues --- 0.61150 0.67712 1.29001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.90265759D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00650554D-04 Quartic linear search produced a step of -0.06765. Iteration 1 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 -0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 -0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 -0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 -0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53984 -0.00000 -0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 -0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 -0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92181 -0.00000 -0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 -0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 0.00000 -0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 -0.00000 0.00000 0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 -0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 -0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 -0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 -0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 -0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 0.00000 -0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 -0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 -0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 -0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 -0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 -0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 -0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 -0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 -0.00000 -0.00000 -0.00000 1.91920 A25 1.94972 0.00000 -0.00000 0.00000 0.00000 1.94972 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 0.00000 -0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 -0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 -0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 -0.00000 0.00000 0.00000 2.06185 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 -0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 -0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03512 -0.00000 -0.00000 -0.00000 -0.00000 2.03512 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 -0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 -0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01403 0.00000 -0.00000 0.00000 0.00000 2.01404 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 -0.00000 0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 -0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 -0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 -0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 -0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 -0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 0.00000 -0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 -0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 -0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 -0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 -0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 -0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 -0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 -0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 -0.00000 -0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 0.00000 -0.00000 0.00000 -0.00000 -2.84921 D6 -0.76900 -0.00000 -0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 -0.00000 -0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 -0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 -0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 -0.00000 0.00000 0.00000 3.13329 D12 -0.01281 -0.00000 -0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 -0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 -0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03161 D19 -0.11287 -0.00000 0.00000 0.00000 0.00000 -0.11286 D20 1.75916 -0.00000 0.00000 0.00000 0.00000 1.75916 D21 -0.34842 -0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 -0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 -0.00000 -0.00000 -1.24445 D24 2.93116 0.00000 0.00000 -0.00000 0.00000 2.93116 D25 0.83855 0.00000 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0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01782 0.00000 -0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 -0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 -0.00000 0.00000 0.00000 1.20632 D49 2.24378 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 -0.00000 0.00000 0.00000 -3.08646 D52 -0.00572 0.00000 -0.00000 0.00000 0.00000 -0.00572 D53 -0.02855 -0.00000 -0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00001 -0.00001 0.04036 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01590 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 -0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 -0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 -0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 -0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 -0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 -0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 -0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 -0.00000 0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 -0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06509 -0.00000 -0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 -0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08786 0.00000 0.00000 -0.00000 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3.13935 D98 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.339813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233570 5.343779 7.762170 2 9 0 -0.194412 7.364156 1.412216 3 9 0 2.991345 10.101033 4.849271 4 8 0 2.755382 5.899210 5.089570 5 1 0 1.812182 5.708051 5.018230 6 7 0 4.877966 6.224328 1.533476 7 7 0 4.822034 8.232276 2.564658 8 7 0 4.703350 7.230563 3.463967 9 7 0 1.900423 7.716657 8.766760 10 7 0 -0.131161 9.169925 15.925979 11 6 0 4.927779 7.576512 1.427356 12 6 0 4.727055 6.045533 2.830290 13 6 0 4.437385 7.514115 4.849487 14 6 0 2.941730 7.292269 5.172579 15 6 0 2.057494 8.057055 4.146131 16 6 0 1.276716 7.346039 3.235936 17 6 0 0.554445 8.056574 2.294860 18 6 0 0.537349 9.448225 2.270979 19 6 0 1.343645 10.155238 3.146608 20 6 0 2.095432 9.442816 4.036929 21 6 0 2.587084 7.820919 6.500030 22 6 0 2.230943 7.104864 7.620926 23 6 0 1.795338 5.502574 9.373657 24 6 0 1.660190 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083413 6.438393 12.146901 27 6 0 0.720700 6.909107 13.394999 28 6 0 0.549312 8.281626 13.593530 29 6 0 0.744351 9.176110 12.536721 30 6 0 1.106489 8.695386 11.293531 31 6 0 0.173856 8.771804 14.881151 32 1 0 5.052097 8.090974 0.489012 33 1 0 4.635060 5.108505 3.351012 34 1 0 1.258572 6.267410 3.203865 35 1 0 -0.148966 9.934300 1.583836 36 1 0 2.595191 8.894971 6.619387 37 1 0 1.646562 4.628499 9.985833 38 1 0 1.216355 5.374986 12.012071 39 1 0 0.571100 6.221921 14.214378 40 1 0 0.611014 10.236047 12.695251 41 1 0 1.258906 9.376326 10.469662 42 1 0 4.715613 8.544808 5.032927 43 1 0 5.023325 6.850330 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823843 5.200282 5.438996 4.154138 4.670019 7 N 6.485190 5.219817 3.473202 4.011162 4.631515 8 N 5.304179 5.311836 3.617959 2.865251 3.618373 9 N 2.598218 7.655188 4.714030 4.189964 4.253677 10 N 9.320897 14.625803 11.546015 11.681501 11.607762 11 C 7.236969 5.126613 4.672524 4.576511 5.108078 12 C 5.570760 5.288718 4.851397 3.002207 3.660254 13 C 4.248633 5.769824 2.963643 2.344075 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951780 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062352 2.369871 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540633 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694515 22 C 1.766742 6.670657 4.151784 2.852438 2.983367 23 C 1.677544 8.414816 6.560970 4.408220 4.360304 24 C 2.557208 8.556307 6.030204 4.879667 4.868673 25 C 3.983338 9.783441 7.036879 6.335879 6.299930 26 C 4.663358 10.850038 8.385138 7.272697 7.202948 27 C 6.038857 12.026287 9.400728 8.610457 8.532534 28 C 6.743324 12.238435 9.259364 9.102746 9.041786 29 C 6.300863 11.310131 8.062342 8.381073 8.348377 30 C 4.997409 10.055094 6.859812 7.001899 6.985813 31 C 8.165395 13.547299 10.504462 10.525738 10.456956 32 H 8.269824 5.376469 5.224834 5.589620 6.057159 33 H 5.028004 5.671922 5.465521 2.679736 3.332823 34 H 4.752037 2.554216 4.517359 2.435548 1.977697 35 H 8.057367 2.576268 4.533477 6.083367 5.788120 36 H 3.748024 6.102452 2.178264 3.367579 3.651475 37 H 2.408503 9.185854 7.625047 5.178570 5.086251 38 H 4.370052 10.876764 8.763094 7.110868 7.027073 39 H 6.720561 12.875794 10.421628 9.388150 9.293734 40 H 7.134582 11.670619 8.200220 9.014037 8.993453 41 H 4.953980 9.391394 5.925820 6.578386 6.593972 42 H 4.884249 6.213842 2.329950 3.293159 4.059226 43 H 3.905500 6.636984 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017666 0.000000 10 N 15.521342 14.280694 13.506864 7.582462 0.000000 11 C 1.357256 1.317067 2.077939 7.940490 15.438326 12 C 1.317751 2.204864 1.344025 6.784113 14.312972 13 C 3.585191 2.425727 1.439029 4.671427 12.095536 14 C 4.258237 3.349688 2.454887 3.765974 11.340364 15 C 4.259098 3.189740 2.854644 4.635812 12.033017 16 C 4.138310 3.715550 3.436154 5.578206 12.897514 17 C 4.757065 4.279717 4.388908 6.619116 13.693685 18 C 5.456957 4.463552 4.867936 6.859407 13.674186 19 C 5.526815 4.016919 4.465653 6.151649 12.901868 20 C 4.936440 3.326762 3.467504 5.038746 12.098831 21 C 5.697710 4.544377 3.747636 2.370747 9.902383 22 C 6.696202 5.792292 4.838275 1.340324 8.877945 23 C 8.455292 7.935655 6.809326 2.298158 7.752018 24 C 8.845347 7.970600 6.993616 1.333216 6.837680 25 C 10.265277 9.271426 8.354731 2.431134 5.370337 26 C 11.273386 10.441009 9.440594 3.704971 4.818494 27 C 12.587594 11.656243 10.704683 4.844015 3.498975 28 C 12.977466 11.827704 10.998582 5.044045 2.586975 29 C 12.119043 10.814821 10.088295 4.204653 3.500518 30 C 10.751226 9.498051 8.739863 2.823618 4.818354 31 C 14.379803 13.175457 12.379170 6.440509 1.158965 32 H 2.146064 2.093132 3.116454 8.865341 16.319627 33 H 2.146509 3.226648 2.126159 6.603864 14.047839 34 H 3.986486 4.119168 3.586337 5.784297 13.122810 35 H 6.247918 5.345067 5.864304 7.791812 14.362508 36 H 6.181415 4.673202 4.143822 2.546043 9.701610 37 H 9.188634 8.839948 7.658292 3.329761 7.685712 38 H 11.132373 10.508027 9.416601 4.059977 5.615695 39 H 13.392326 12.562959 11.561323 5.803265 3.480441 40 H 12.604999 11.152430 10.535500 4.841791 3.482103 41 H 10.143378 8.746074 8.096188 2.462908 5.634384 42 H 4.202041 2.490252 2.046712 4.748961 11.939035 43 H 4.000194 3.234111 2.078038 4.614608 11.875691 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248751 3.198133 1.546153 0.000000 15 C 3.982612 3.592244 2.540350 1.555753 0.000000 16 C 4.080973 3.709542 3.552692 2.554554 1.394135 17 C 4.484314 4.662793 4.679488 3.816354 2.384609 18 C 4.846739 5.426304 5.059621 4.341483 2.786106 19 C 4.738320 5.332654 4.409825 3.854222 2.431254 20 C 4.279620 4.463513 3.140841 2.575029 1.390575 21 C 5.592013 4.604179 2.498406 1.472198 2.424266 22 C 6.771682 5.504812 3.566055 2.556314 3.607070 23 C 8.789602 7.190648 5.612025 4.708107 5.824185 24 C 8.969955 7.610522 5.671264 4.773333 5.745743 25 C 10.326186 9.035967 6.991590 6.140968 7.019848 26 C 11.444785 10.011479 8.102996 7.267985 8.220780 27 C 12.703126 11.331801 9.338391 8.525724 9.415220 28 C 12.949283 11.760144 9.600233 8.809931 9.569660 29 C 11.978221 10.948847 8.688745 7.912516 8.566133 30 C 10.639340 9.578971 7.349557 6.542393 7.238592 31 C 14.318978 13.167667 10.972409 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198786 4.726871 33 H 3.142801 1.075935 2.841032 3.309728 3.996250 34 H 4.281683 3.495592 3.790409 2.785533 2.174619 35 H 5.599731 6.360168 6.128327 5.423265 3.867540 36 H 5.842644 5.198211 2.903961 2.186778 2.666125 37 H 9.628328 7.918285 6.519013 5.651597 6.784246 38 H 11.430554 9.852906 8.139626 7.309688 8.353084 39 H 13.576579 12.120254 10.213673 9.408489 10.341503 40 H 12.356093 11.481274 9.143634 8.407654 8.940233 41 H 9.922865 9.026751 6.719890 5.935846 6.508860 42 H 3.739352 3.331384 1.083231 2.176010 2.844277 43 H 4.119981 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398479 1.384452 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676602 4.973370 4.270904 2.989840 22 C 4.494091 5.664219 6.081244 5.487404 4.281287 23 C 6.429537 7.627063 8.221844 7.786362 6.640499 24 C 6.543472 7.632157 7.996575 7.391340 6.289056 25 C 7.848114 8.849343 9.095733 8.427540 7.403945 26 C 8.959156 9.998051 10.338815 9.741043 8.707605 27 C 10.183645 11.160529 11.411597 10.768237 9.791989 28 C 10.425171 11.300912 11.382498 10.643287 9.750255 29 C 9.494060 10.304618 10.271434 9.460024 8.610634 30 C 8.171570 9.038193 9.071777 8.280082 7.361722 31 C 11.783893 12.612341 12.633532 11.873576 11.033580 32 H 4.728004 4.846766 5.039889 5.007656 4.812177 33 H 4.037112 5.143733 6.065548 6.028658 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385425 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285803 8.490906 9.164010 8.798386 7.666068 38 H 8.994956 10.102140 10.580226 10.072906 8.995716 39 H 11.058378 12.059898 12.371538 11.771293 10.783239 40 H 9.913321 10.626450 10.454259 9.577048 8.820389 41 H 7.513266 8.310560 8.230687 7.364849 6.487238 42 H 4.061064 5.005068 5.089441 4.185911 2.943430 43 H 4.396168 5.619779 6.097689 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397114 27 C 7.201069 5.971522 4.393674 3.765455 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537604 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502426 7.732756 9.810362 9.939828 11.272999 33 H 4.633325 5.291256 6.670199 7.267156 8.716176 34 H 3.878535 4.599703 6.240146 6.583234 7.950680 35 H 6.010101 7.079275 9.170704 8.914646 9.955219 36 H 1.080695 2.083324 4.442311 3.854860 4.912664 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184180 4.827424 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178774 5.902658 4.610815 3.394535 41 H 4.465571 3.770900 4.061396 2.659498 2.142540 42 H 2.684593 3.865845 6.051870 5.870066 7.065282 43 H 2.813234 3.526816 5.232935 5.433385 6.755121 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444858 1.428010 2.446484 3.707649 32 H 12.425290 13.664636 13.857842 12.840618 11.518280 33 H 9.578646 10.929138 11.474807 10.773128 9.402135 34 H 8.946385 10.225473 10.606849 9.789135 8.447538 35 H 11.194572 12.223407 12.142967 11.015378 9.868599 36 H 6.234874 7.305223 7.293866 6.206407 4.909551 37 H 2.874555 4.204854 5.250215 5.291671 4.305964 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260658 9.410584 9.524245 8.513306 7.227974 43 H 7.753540 9.007564 9.373742 8.572752 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991982 5.008656 3.572868 0.000000 35 H 13.351936 5.625615 7.021262 4.248734 0.000000 36 H 8.610156 6.653141 5.401913 4.511809 5.828154 37 H 6.580272 10.666584 7.292625 6.987966 10.097970 38 H 4.566925 12.444693 9.315175 8.853400 11.462963 39 H 2.665388 14.558790 11.651961 11.032048 13.184492 40 H 2.667073 13.164984 11.392955 10.308046 11.141461 41 H 4.583014 10.754245 8.960351 7.902985 9.013952 42 H 10.847424 4.578903 3.826683 4.525831 6.122993 43 H 10.749835 5.144612 2.779311 4.438663 7.173344 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585782 2.201808 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530816 6.313311 4.946017 4.292149 0.000000 41 H 4.103898 4.788134 4.288538 4.944315 2.472272 42 H 2.671265 7.020529 8.426210 10.337883 8.855463 43 H 3.372047 6.051959 7.701642 9.822257 9.108609 41 42 43 41 H 0.000000 42 H 6.496024 0.000000 43 H 6.740266 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355781 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0822523837 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0470606363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000002 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3170 985. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 2 cycles NFock= 2 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 -0.000001195 -0.000000429 -0.000000330 2 9 -0.000001769 0.000002724 0.000000653 3 9 0.000001044 0.000000094 0.000000466 4 8 -0.000001751 0.000000012 -0.000000594 5 1 -0.000001592 0.000000637 -0.000000345 6 7 -0.000002464 -0.000000590 -0.000001008 7 7 -0.000000964 -0.000000748 -0.000000979 8 7 -0.000001043 -0.000000710 -0.000000579 9 7 0.000000678 -0.000000427 -0.000000039 10 7 0.000003703 -0.000000718 0.000001134 11 6 -0.000001700 0.000000121 -0.000000769 12 6 -0.000002284 -0.000000628 -0.000001415 13 6 -0.000000885 -0.000000855 -0.000000729 14 6 -0.000000667 0.000000134 -0.000000082 15 6 -0.000000452 0.000000772 0.000000120 16 6 -0.000001151 0.000001592 0.000000236 17 6 -0.000001332 0.000001866 0.000000460 18 6 -0.000000276 0.000001930 0.000000940 19 6 0.000000532 0.000001812 0.000000994 20 6 -0.000000037 0.000000251 0.000000351 21 6 -0.000000016 -0.000000378 -0.000000181 22 6 -0.000000030 0.000000168 0.000000032 23 6 -0.000000429 -0.000000204 -0.000000619 24 6 0.000000346 -0.000000420 0.000000070 25 6 0.000001127 -0.000000462 0.000000251 26 6 0.000000987 -0.000000608 -0.000000213 27 6 0.000001536 -0.000000619 0.000000406 28 6 0.000002480 -0.000000630 0.000000653 29 6 0.000002659 -0.000000371 0.000000788 30 6 0.000002029 -0.000000547 0.000000518 31 6 0.000003090 -0.000000747 0.000000890 32 1 -0.000001652 -0.000000237 -0.000000805 33 1 -0.000002540 -0.000000588 -0.000001275 34 1 -0.000001930 0.000001418 0.000000066 35 1 -0.000000285 0.000002615 0.000001216 36 1 0.000000697 -0.000000204 0.000000147 37 1 -0.000000823 -0.000000425 -0.000000574 38 1 0.000000226 -0.000000632 -0.000000215 39 1 0.000001406 -0.000000772 0.000000159 40 1 0.000003354 -0.000000455 0.000001103 41 1 0.000002153 -0.000000288 0.000000694 42 1 0.000000084 -0.000001098 -0.000000563 43 1 -0.000000864 -0.000001357 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003703 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000068 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 DE= -1.96D-11 DEPred=-1.34D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 2.34D-05 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00319 0.00523 0.00620 0.01084 Eigenvalues --- 0.01167 0.01368 0.01519 0.01615 0.01839 Eigenvalues --- 0.01864 0.01891 0.01923 0.02073 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02197 0.02223 Eigenvalues --- 0.02225 0.02236 0.02243 0.02254 0.02258 Eigenvalues --- 0.02283 0.02357 0.02479 0.02489 0.02504 Eigenvalues --- 0.02621 0.03594 0.04628 0.05319 0.05483 Eigenvalues --- 0.05718 0.06248 0.06455 0.07132 0.07423 Eigenvalues --- 0.07930 0.08353 0.09197 0.12024 0.12774 Eigenvalues --- 0.15416 0.15756 0.15931 0.15969 0.15993 Eigenvalues --- 0.16002 0.16008 0.16011 0.16054 0.16096 Eigenvalues --- 0.16127 0.16538 0.19880 0.22028 0.22266 Eigenvalues --- 0.22962 0.23011 0.23385 0.23670 0.23836 Eigenvalues --- 0.23875 0.24196 0.24436 0.24894 0.25019 Eigenvalues --- 0.25063 0.25531 0.25767 0.25879 0.26293 Eigenvalues --- 0.28325 0.28508 0.32976 0.34025 0.34903 Eigenvalues --- 0.34986 0.35414 0.35509 0.35783 0.35825 Eigenvalues --- 0.35877 0.35926 0.35952 0.36073 0.36236 Eigenvalues --- 0.36312 0.36458 0.36904 0.38078 0.40480 Eigenvalues --- 0.41201 0.41420 0.41912 0.42372 0.42963 Eigenvalues --- 0.43917 0.45341 0.45500 0.46216 0.46659 Eigenvalues --- 0.46995 0.47267 0.47385 0.48726 0.49768 Eigenvalues --- 0.50269 0.52166 0.52265 0.52536 0.53170 Eigenvalues --- 0.54170 0.54763 0.56119 0.56712 0.57641 Eigenvalues --- 0.61138 0.67476 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.36928556D-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= 9.11059300D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A40 2.03512 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03161 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11286 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75916 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44103 D23 -1.24445 0.00000 0.00000 -0.00000 -0.00000 -1.24445 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83855 0.00000 0.00000 -0.00000 -0.00000 0.83855 D26 0.00799 0.00000 0.00000 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0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20632 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00572 0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08786 -0.00000 0.00000 -0.00000 -0.00000 -3.08786 D80 0.05479 0.00000 0.00000 0.00000 0.00000 0.05479 D81 0.06413 -0.00000 0.00000 0.00000 0.00000 0.06413 D82 -3.07640 0.00000 0.00000 0.00000 0.00000 -3.07640 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.812671D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233574 5.343778 7.762170 2 9 0 -0.194428 7.364153 1.412245 3 9 0 2.991360 10.101030 4.849270 4 8 0 2.755398 5.899208 5.089572 5 1 0 1.812198 5.708049 5.018231 6 7 0 4.877954 6.224331 1.533463 7 7 0 4.822028 8.232278 2.564648 8 7 0 4.703354 7.230564 3.463957 9 7 0 1.900436 7.716657 8.766761 10 7 0 -0.131183 9.169929 15.925969 11 6 0 4.927763 7.576516 1.427344 12 6 0 4.727056 6.045535 2.830278 13 6 0 4.437399 7.514114 4.849480 14 6 0 2.941746 7.292267 5.172581 15 6 0 2.057502 8.057053 4.146139 16 6 0 1.276716 7.346036 3.235952 17 6 0 0.554436 8.056571 2.294882 18 6 0 0.537340 9.448222 2.271002 19 6 0 1.343643 10.155236 3.146624 20 6 0 2.095439 9.442814 4.036937 21 6 0 2.587105 7.820916 6.500032 22 6 0 2.230958 7.104864 7.620928 23 6 0 1.795336 5.502574 9.373655 24 6 0 1.660194 6.847937 9.749142 25 6 0 1.278787 7.323854 11.084016 26 6 0 1.083403 6.438394 12.146896 27 6 0 0.720684 6.909109 13.394992 28 6 0 0.549301 8.281628 13.593523 29 6 0 0.744350 9.176113 12.536716 30 6 0 1.106493 8.695388 11.293528 31 6 0 0.173838 8.771807 14.881143 32 1 0 5.052071 8.090979 0.489000 33 1 0 4.635068 5.108506 3.351001 34 1 0 1.258571 6.267407 3.203881 35 1 0 -0.148983 9.934296 1.583866 36 1 0 2.595217 8.894969 6.619390 37 1 0 1.646552 4.628499 9.985830 38 1 0 1.216340 5.374987 12.012066 39 1 0 0.571075 6.221923 14.214370 40 1 0 0.611018 10.236050 12.695246 41 1 0 1.258919 9.376328 10.469660 42 1 0 4.715629 8.544806 5.032920 43 1 0 5.023342 6.850327 5.481696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092155 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799902 4.446613 4.551622 0.965017 0.000000 6 N 6.823849 5.200283 5.438990 4.154137 4.670012 7 N 6.485195 5.219819 3.473194 4.011161 4.631509 8 N 5.304188 5.311840 3.617954 2.865252 3.618370 9 N 2.598219 7.655170 4.714030 4.189964 4.253677 10 N 9.320897 14.625765 11.546015 11.681501 11.607760 11 C 7.236974 5.126614 4.672516 4.576510 5.108070 12 C 5.570769 5.288722 4.851392 3.002208 3.660250 13 C 4.248643 5.769826 2.963640 2.344076 3.190928 14 C 3.317241 4.897028 2.827746 1.407916 1.951781 15 C 4.524217 3.609083 2.354640 2.456302 2.517645 16 C 5.040958 2.343182 3.623920 2.777718 2.479165 17 C 6.330086 1.348810 4.079622 4.160377 3.809744 18 C 7.062337 2.369872 3.618818 5.045752 4.812632 19 C 6.726468 3.628206 2.370003 4.886909 4.847673 20 C 5.540626 4.056270 1.376884 3.755094 3.871903 21 C 2.802533 5.816455 2.843828 2.389704 2.694518 22 C 1.766742 6.670643 4.151784 2.852438 2.983368 23 C 1.677543 8.414790 6.560970 4.408220 4.360301 24 C 2.557208 8.556282 6.030204 4.879667 4.868672 25 C 3.983337 9.783412 7.036879 6.335878 6.299929 26 C 4.663357 10.850005 8.385138 7.272696 7.202945 27 C 6.038856 12.026252 9.400728 8.610457 8.532531 28 C 6.743324 12.238400 9.259365 9.102745 9.041784 29 C 6.300863 11.310100 8.062341 8.381072 8.348377 30 C 4.997409 10.055066 6.859812 7.001899 6.985813 31 C 8.165395 13.547263 10.504462 10.525737 10.456954 32 H 8.269827 5.376468 5.224824 5.589618 6.057149 33 H 5.028016 5.671927 5.465518 2.679739 3.332822 34 H 4.752022 2.554216 4.517359 2.435547 1.977688 35 H 8.057349 2.576268 4.533478 6.083366 5.788114 36 H 3.748025 6.102449 2.178265 3.367579 3.651478 37 H 2.408502 9.185825 7.625047 5.178569 5.086247 38 H 4.370052 10.876730 8.763094 7.110867 7.027070 39 H 6.720560 12.875756 10.421629 9.388149 9.293731 40 H 7.134582 11.670589 8.200219 9.014036 8.993453 41 H 4.953979 9.391371 5.925819 6.578386 6.593973 42 H 4.884258 6.213847 2.329949 3.293160 4.059226 43 H 3.905517 6.636985 3.885355 2.490373 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963243 6.875155 6.017671 0.000000 10 N 15.521347 14.280699 13.506873 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940490 15.438329 12 C 1.317751 2.204864 1.344025 6.784118 14.312981 13 C 3.585191 2.425727 1.439029 4.671434 12.095548 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259095 3.189737 2.854644 4.635804 12.033005 16 C 4.138309 3.715550 3.436156 5.578192 12.897491 17 C 4.757065 4.279718 4.388912 6.619099 13.693654 18 C 5.456955 4.463552 4.867938 6.859390 13.674154 19 C 5.526812 4.016917 4.465654 6.151636 12.901845 20 C 4.936436 3.326758 3.467503 5.038738 12.098818 21 C 5.697709 4.544375 3.747637 2.370747 9.902383 22 C 6.696204 5.792294 4.838279 1.340324 8.877945 23 C 8.455298 7.935661 6.809335 2.298158 7.752018 24 C 8.845351 7.970604 6.993624 1.333216 6.837680 25 C 10.265282 9.271430 8.354739 2.431134 5.370337 26 C 11.273393 10.441015 9.440604 3.704971 4.818495 27 C 12.587600 11.656249 10.704693 4.844014 3.498975 28 C 12.977471 11.827709 10.998591 5.044045 2.586975 29 C 12.119046 10.814824 10.088301 4.204653 3.500519 30 C 10.751228 9.498053 8.739869 2.823617 4.818354 31 C 14.379808 13.175462 12.379179 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319628 33 H 2.146509 3.226648 2.126159 6.603871 14.047851 34 H 3.986487 4.119170 3.586341 5.784284 13.122788 35 H 6.247917 5.345067 5.864306 7.791792 14.362468 36 H 6.181411 4.673198 4.143820 2.546044 9.701611 37 H 9.188642 8.839955 7.658303 3.329761 7.685712 38 H 11.132381 10.508035 9.416613 4.059977 5.615696 39 H 13.392334 12.562967 11.561335 5.803264 3.480441 40 H 12.605000 11.152431 10.535505 4.841791 3.482103 41 H 10.143378 8.746074 8.096191 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748968 11.939048 43 H 4.000194 3.234112 2.078038 4.614620 11.875711 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198133 1.546153 0.000000 15 C 3.982607 3.592243 2.540350 1.555753 0.000000 16 C 4.080972 3.709544 3.552694 2.554554 1.394135 17 C 4.484313 4.662796 4.679490 3.816354 2.384609 18 C 4.846736 5.426305 5.059622 4.341483 2.786105 19 C 4.738316 5.332654 4.409827 3.854223 2.431255 20 C 4.279614 4.463511 3.140842 2.575030 1.390575 21 C 5.592010 4.604179 2.498408 1.472198 2.424263 22 C 6.771683 5.504816 3.566061 2.556314 3.607063 23 C 8.789606 7.190658 5.612036 4.708107 5.824174 24 C 8.969958 7.610529 5.671274 4.773333 5.745733 25 C 10.326188 9.035975 6.991600 6.140968 7.019837 26 C 11.444789 10.011489 8.103008 7.267984 8.220768 27 C 12.703131 11.331812 9.338404 8.525724 9.415208 28 C 12.949286 11.760152 9.600244 8.809931 9.569648 29 C 11.978221 10.948854 8.688754 7.912516 8.566122 30 C 10.639340 9.578977 7.349565 6.542392 7.238581 31 C 14.318981 13.167676 10.972420 10.203260 10.922425 32 H 1.077318 3.125869 4.441213 5.198783 4.726866 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281684 3.495596 3.790411 2.785533 2.174620 35 H 5.599730 6.360170 6.128329 5.423265 3.867540 36 H 5.842639 5.198209 2.903959 2.186777 2.666123 37 H 9.628334 7.918296 6.519025 5.651597 6.784235 38 H 11.430561 9.852917 8.139639 7.309688 8.353073 39 H 13.576585 12.120265 10.213686 9.408489 10.341491 40 H 12.356092 11.481279 9.143642 8.407654 8.940222 41 H 9.922863 9.026755 6.719896 5.935846 6.508851 42 H 3.739353 3.331384 1.083231 2.176010 2.844279 43 H 4.119982 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811417 2.398481 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549204 4.676597 4.973365 4.270901 2.989837 22 C 4.494080 5.664207 6.081232 5.487395 4.281281 23 C 6.429519 7.627041 8.221823 7.786347 6.640490 24 C 6.543454 7.632135 7.996553 7.391324 6.289047 25 C 7.848095 8.849318 9.095708 8.427522 7.403934 26 C 8.959135 9.998023 10.338787 9.741023 8.707594 27 C 10.183622 11.160499 11.411567 10.768216 9.791977 28 C 10.425149 11.300883 11.382468 10.643265 9.750243 29 C 9.494040 10.304591 10.271406 9.460004 8.610622 30 C 8.171552 9.038169 9.071752 8.280064 7.361711 31 C 11.783871 12.612311 12.633500 11.873553 11.033567 32 H 4.728001 4.846763 5.039884 5.007650 4.812170 33 H 4.037116 5.143737 6.065551 6.028659 5.070153 34 H 1.079258 2.126780 3.392347 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947821 4.854799 4.842461 3.900618 2.686816 37 H 7.285783 8.490881 9.163986 8.798370 7.666058 38 H 8.994935 10.102112 10.580199 10.072887 8.995705 39 H 11.058355 12.059867 12.371507 11.771271 10.783226 40 H 9.913303 10.626425 10.454232 9.577028 8.820377 41 H 7.513251 8.310539 8.230665 7.364831 6.487227 42 H 4.061067 5.005072 5.089445 4.185915 2.943433 43 H 4.396169 5.619780 6.097690 5.469476 4.169045 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499928 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732754 9.810364 9.939829 11.272999 33 H 4.633327 5.291263 6.670212 7.267166 8.716186 34 H 3.878531 4.599692 6.240127 6.583217 7.950661 35 H 6.010095 7.079260 9.170679 8.914621 9.955189 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819434 3.473711 1.077451 2.232064 2.933632 38 H 6.184180 4.827423 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902658 4.610815 3.394535 41 H 4.465571 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865851 6.051881 5.870075 7.065293 43 H 2.813238 3.526827 5.232954 5.433403 6.755140 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424151 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425292 13.664639 13.857843 12.840616 11.518278 33 H 9.578658 10.929151 11.474818 10.773137 9.402144 34 H 8.946364 10.225451 10.606828 9.789116 8.447521 35 H 11.194539 12.223370 12.142931 11.015344 9.868569 36 H 6.234874 7.305224 7.293866 6.206407 4.909552 37 H 2.874554 4.204854 5.250215 5.291670 4.305964 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260670 9.410597 9.524257 8.513316 7.227983 43 H 7.753561 9.007585 9.373762 8.572769 7.247300 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894437 4.154526 0.000000 34 H 11.991960 5.008656 3.572874 0.000000 35 H 13.351898 5.625612 7.021265 4.248733 0.000000 36 H 8.610157 6.653135 5.401913 4.511807 5.828151 37 H 6.580271 10.666588 7.292639 6.987945 10.097942 38 H 4.566925 12.444697 9.315190 8.853378 11.462930 39 H 2.665387 14.558793 11.651975 11.032025 13.184454 40 H 2.667073 13.164981 11.392963 10.308029 11.141428 41 H 4.583015 10.754241 8.960357 7.902970 9.013926 42 H 10.847436 4.578904 3.826682 4.525834 6.122998 43 H 10.749855 5.144614 2.779309 4.438663 7.173346 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585782 2.201808 0.000000 39 H 8.302171 4.645019 2.446183 0.000000 40 H 6.530817 6.313311 4.946017 4.292149 0.000000 41 H 4.103898 4.788134 4.288538 4.944314 2.472272 42 H 2.671263 7.020541 8.426224 10.337897 8.855471 43 H 3.372047 6.051980 7.701664 9.822280 9.108624 41 42 43 41 H 0.000000 42 H 6.496030 0.000000 43 H 6.740278 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355778 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827928097 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476010561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000007 -0.000004 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3303 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2876 225. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 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 -0.000001081 -0.000000270 -0.000000556 2 9 -0.000001747 0.000002759 0.000000703 3 9 0.000000923 0.000000009 0.000000432 4 8 -0.000001489 -0.000000010 -0.000000576 5 1 -0.000001707 0.000000695 -0.000000302 6 7 -0.000002341 -0.000000403 -0.000001172 7 7 -0.000001019 -0.000000689 -0.000000703 8 7 -0.000001089 -0.000000749 -0.000000740 9 7 0.000000709 -0.000000308 -0.000000121 10 7 0.000003717 -0.000000753 0.000001086 11 6 -0.000001696 -0.000000202 -0.000000886 12 6 -0.000002362 -0.000000467 -0.000001174 13 6 -0.000000743 -0.000000942 -0.000000811 14 6 -0.000000745 -0.000000005 -0.000000109 15 6 -0.000000538 0.000000711 0.000000186 16 6 -0.000001337 0.000001400 0.000000066 17 6 -0.000001175 0.000002188 0.000000519 18 6 -0.000000225 0.000002055 0.000001078 19 6 0.000000337 0.000001130 0.000000793 20 6 0.000000154 0.000000860 0.000000305 21 6 0.000000006 -0.000000318 -0.000000231 22 6 -0.000000123 -0.000000033 -0.000000001 23 6 -0.000000438 -0.000000385 -0.000000492 24 6 0.000000350 -0.000000381 0.000000183 25 6 0.000001106 -0.000000420 0.000000202 26 6 0.000000902 -0.000000621 0.000000076 27 6 0.000001540 -0.000000463 0.000000363 28 6 0.000002469 -0.000000653 0.000000680 29 6 0.000002639 -0.000000539 0.000000918 30 6 0.000001986 -0.000000381 0.000000594 31 6 0.000003152 -0.000000764 0.000000733 32 1 -0.000001636 -0.000000234 -0.000000777 33 1 -0.000002561 -0.000000664 -0.000001294 34 1 -0.000001930 0.000001425 -0.000000003 35 1 -0.000000203 0.000002618 0.000001255 36 1 0.000000691 -0.000000123 0.000000174 37 1 -0.000000834 -0.000000492 -0.000000487 38 1 0.000000250 -0.000000673 -0.000000242 39 1 0.000001427 -0.000000771 0.000000138 40 1 0.000003356 -0.000000458 0.000001085 41 1 0.000002157 -0.000000291 0.000000675 42 1 0.000000011 -0.000001031 -0.000000535 43 1 -0.000000863 -0.000001358 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003717 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000054 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 28 DE= 1.21D-10 DEPred=-3.81D-12 R=-3.16D+01 Trust test=-3.16D+01 RLast= 3.08D-05 DXMaxT set to 7.71D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00094 0.00367 0.00517 0.00607 0.01068 Eigenvalues --- 0.01167 0.01356 0.01513 0.01625 0.01834 Eigenvalues --- 0.01840 0.01877 0.01959 0.02070 0.02118 Eigenvalues --- 0.02125 0.02180 0.02183 0.02188 0.02225 Eigenvalues --- 0.02225 0.02230 0.02243 0.02254 0.02258 Eigenvalues --- 0.02283 0.02359 0.02480 0.02485 0.02502 Eigenvalues --- 0.02624 0.03597 0.04628 0.05354 0.05498 Eigenvalues --- 0.05731 0.06285 0.06459 0.07141 0.07413 Eigenvalues --- 0.07952 0.08348 0.09176 0.11955 0.12757 Eigenvalues --- 0.15154 0.15763 0.15909 0.15965 0.15988 Eigenvalues --- 0.16002 0.16006 0.16009 0.16055 0.16093 Eigenvalues --- 0.16119 0.16524 0.19810 0.21982 0.22131 Eigenvalues --- 0.22910 0.23004 0.23311 0.23630 0.23799 Eigenvalues --- 0.23855 0.24226 0.24373 0.24887 0.25016 Eigenvalues --- 0.25080 0.25523 0.25714 0.25854 0.26216 Eigenvalues --- 0.28340 0.28528 0.32889 0.33908 0.34799 Eigenvalues --- 0.34907 0.35408 0.35517 0.35778 0.35832 Eigenvalues --- 0.35876 0.35920 0.35953 0.36075 0.36220 Eigenvalues --- 0.36325 0.36459 0.36844 0.38307 0.40468 Eigenvalues --- 0.41091 0.41404 0.42108 0.42341 0.42964 Eigenvalues --- 0.43869 0.45418 0.45566 0.46208 0.46668 Eigenvalues --- 0.46987 0.47264 0.47415 0.48778 0.49691 Eigenvalues --- 0.50272 0.52033 0.52216 0.52521 0.53126 Eigenvalues --- 0.54222 0.54799 0.56214 0.56731 0.57571 Eigenvalues --- 0.60839 0.67400 1.28859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.52212852D-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= 9.36072314D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00001 0.00001 1.85612 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 -0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05610 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00001 -0.00001 3.08078 D3 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00001 -0.00001 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75916 D21 -0.34843 -0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24445 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93117 D25 0.83855 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00001 0.00001 -3.08116 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89057 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94720 -0.00000 0.00000 -0.00001 -0.00001 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00001 -0.00001 -0.86920 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00001 -0.00001 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00001 -0.00001 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12355 D41 1.95888 -0.00000 0.00000 -0.00001 -0.00001 1.95887 D42 -1.09595 0.00000 0.00000 -0.00001 -0.00001 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00001 -0.00001 -2.21053 D44 1.01783 -0.00000 0.00000 -0.00001 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-3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 -0.00001 -0.00001 0.08638 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08786 0.00000 0.00000 0.00003 0.00003 -3.08784 D80 0.05479 0.00000 0.00000 0.00003 0.00003 0.05482 D81 0.06413 0.00000 0.00000 0.00003 0.00003 0.06416 D82 -3.07640 -0.00000 0.00000 0.00002 0.00002 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-9.953874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233553 5.343781 7.762168 2 9 0 -0.194382 7.364167 1.412179 3 9 0 2.991334 10.101037 4.849278 4 8 0 2.755363 5.899214 5.089569 5 1 0 1.812163 5.708058 5.018223 6 7 0 4.877965 6.224317 1.533488 7 7 0 4.822037 8.232267 2.564667 8 7 0 4.703345 7.230557 3.463977 9 7 0 1.900409 7.716659 8.766761 10 7 0 -0.131135 9.169918 15.925992 11 6 0 4.927784 7.576501 1.427366 12 6 0 4.727047 6.045526 2.830302 13 6 0 4.437373 7.514113 4.849495 14 6 0 2.941714 7.292272 5.172579 15 6 0 2.057489 8.057061 4.146124 16 6 0 1.276722 7.346047 3.235919 17 6 0 0.554464 8.056583 2.294833 18 6 0 0.537372 9.448234 2.270953 19 6 0 1.343657 10.155246 3.146593 20 6 0 2.095431 9.442822 4.036923 21 6 0 2.587065 7.820921 6.500029 22 6 0 2.230927 7.104867 7.620925 23 6 0 1.795328 5.502575 9.373656 24 6 0 1.660182 6.847937 9.749144 25 6 0 1.278786 7.323851 11.084023 26 6 0 1.083449 6.438394 12.146912 27 6 0 0.720742 6.909106 13.395013 28 6 0 0.549324 8.281622 13.593538 29 6 0 0.744326 9.176105 12.536721 30 6 0 1.106457 8.695382 11.293529 31 6 0 0.173875 8.771798 14.881163 32 1 0 5.052108 8.090961 0.489022 33 1 0 4.635047 5.108499 3.351026 34 1 0 1.258577 6.267418 3.203848 35 1 0 -0.148932 9.934311 1.583799 36 1 0 2.595172 8.894974 6.619386 37 1 0 1.646553 4.628500 9.985833 38 1 0 1.216416 5.374989 12.012087 39 1 0 0.571171 6.221922 14.214398 40 1 0 0.610967 10.236039 12.695247 41 1 0 1.258847 9.376321 10.469654 42 1 0 4.715603 8.544806 5.032935 43 1 0 5.023307 6.850328 5.481721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092192 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779133 4.936626 4.215299 0.000000 5 H 2.799911 4.446625 4.551621 0.965017 0.000000 6 N 6.823834 5.200258 5.439006 4.154135 4.670015 7 N 6.485185 5.219797 3.473215 4.011161 4.631513 8 N 5.304172 5.311823 3.617968 2.865250 3.618373 9 N 2.598219 7.655212 4.714027 4.189963 4.253680 10 N 9.320896 14.625851 11.546012 11.681501 11.607769 11 C 7.236963 5.126588 4.672536 4.576509 5.108075 12 C 5.570751 5.288701 4.851405 3.002205 3.660251 13 C 4.248626 5.769816 2.963647 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407917 1.951780 15 C 4.524231 3.609083 2.354641 2.456302 2.517649 16 C 5.040984 2.343182 3.623920 2.777719 2.479176 17 C 6.330117 1.348810 4.079622 4.160378 3.809754 18 C 7.062366 2.369871 3.618818 5.045753 4.812640 19 C 6.726488 3.628206 2.370003 4.886908 4.847677 20 C 5.540638 4.056271 1.376885 3.755094 3.871906 21 C 2.802533 5.816467 2.843825 2.389703 2.694515 22 C 1.766743 6.670674 4.151781 2.852438 2.983370 23 C 1.677543 8.414844 6.560967 4.408219 4.360310 24 C 2.557208 8.556336 6.030200 4.879666 4.868679 25 C 3.983338 9.783476 7.036876 6.335878 6.299936 26 C 4.663357 10.850087 8.385133 7.272696 7.202959 27 C 6.038856 12.026339 9.400723 8.610457 8.532545 28 C 6.743324 12.238477 9.259361 9.102745 9.041793 29 C 6.300862 11.310160 8.062340 8.381072 8.348379 30 C 4.997409 10.055118 6.859811 7.001898 6.985814 31 C 8.165394 13.547345 10.504459 10.525737 10.456962 32 H 8.269818 5.376440 5.224847 5.589617 6.057156 33 H 5.027992 5.671910 5.465527 2.679733 3.332821 34 H 4.752048 2.554218 4.517358 2.435546 1.977700 35 H 8.057384 2.576268 4.533478 6.083367 5.788123 36 H 3.748025 6.102458 2.178260 3.367578 3.651473 37 H 2.408502 9.185884 7.625045 5.178570 5.086258 38 H 4.370052 10.876820 8.763087 7.110867 7.027089 39 H 6.720560 12.875854 10.421622 9.388150 9.293748 40 H 7.134581 11.670641 8.200220 9.014036 8.993452 41 H 4.953979 9.391405 5.925821 6.578385 6.593967 42 H 4.884244 6.213834 2.329954 3.293160 4.059226 43 H 3.905489 6.636978 3.885358 2.490376 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963237 6.875153 6.017662 0.000000 10 N 15.521334 14.280690 13.506855 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438322 12 C 1.317751 2.204864 1.344026 6.784107 14.312962 13 C 3.585191 2.425727 1.439029 4.671421 12.095526 14 C 4.258236 3.349688 2.454888 3.765974 11.340364 15 C 4.259095 3.189738 2.854643 4.635821 12.033031 16 C 4.138296 3.715538 3.436145 5.578221 12.897540 17 C 4.757048 4.279702 4.388899 6.619136 13.693723 18 C 5.456944 4.463540 4.867929 6.859428 13.674227 19 C 5.526811 4.016916 4.465651 6.151663 12.901896 20 C 4.936442 3.326765 3.467507 5.038753 12.098844 21 C 5.697709 4.544379 3.747637 2.370747 9.902383 22 C 6.696198 5.792291 4.838271 1.340324 8.877945 23 C 8.455282 7.935649 6.809317 2.298158 7.752017 24 C 8.845339 7.970597 6.993609 1.333216 6.837680 25 C 10.265270 9.271422 8.354723 2.431135 5.370336 26 C 11.273373 10.440998 9.440579 3.704971 4.818494 27 C 12.587581 11.656233 10.704668 4.844014 3.498975 28 C 12.977459 11.827701 10.998574 5.044045 2.586975 29 C 12.119041 10.814824 10.088294 4.204654 3.500518 30 C 10.751225 9.498055 8.739863 2.823618 4.818354 31 C 14.379796 13.175453 12.379162 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865340 16.319626 33 H 2.146509 3.226647 2.126159 6.603856 14.047825 34 H 3.986468 4.119154 3.586325 5.784310 13.122834 35 H 6.247901 5.345052 5.864294 7.791836 14.362559 36 H 6.181416 4.673207 4.143825 2.546043 9.701611 37 H 9.188623 8.839941 7.658282 3.329761 7.685710 38 H 11.132355 10.508011 9.416580 4.059976 5.615696 39 H 13.392310 12.562946 11.561305 5.803264 3.480441 40 H 12.605001 11.152438 10.535503 4.841792 3.482103 41 H 10.143381 8.746085 8.096195 2.462910 5.634384 42 H 4.202042 2.490252 2.046711 4.748957 11.939026 43 H 4.000195 3.234111 2.078038 4.614596 11.875671 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248750 3.198133 1.546153 0.000000 15 C 3.982608 3.592242 2.540348 1.555753 0.000000 16 C 4.080958 3.709531 3.552687 2.554554 1.394134 17 C 4.484295 4.662781 4.679482 3.816354 2.384609 18 C 4.846724 5.426294 5.059615 4.341483 2.786106 19 C 4.738315 5.332651 4.409823 3.854222 2.431254 20 C 4.279622 4.463515 3.140841 2.575029 1.390575 21 C 5.592013 4.604177 2.498406 1.472198 2.424270 22 C 6.771680 5.504807 3.566050 2.556313 3.607077 23 C 8.789595 7.190637 5.612016 4.708106 5.824193 24 C 8.969951 7.610513 5.671256 4.773333 5.745753 25 C 10.326182 9.035957 6.991581 6.140968 7.019859 26 C 11.444774 10.011462 8.102979 7.267983 8.220794 27 C 12.703117 11.331786 9.338375 8.525723 9.415235 28 C 12.949279 11.760134 9.600223 8.809931 9.569672 29 C 11.978223 10.948843 8.688743 7.912517 8.566142 30 C 10.639342 9.578968 7.349556 6.542394 7.238600 31 C 14.318974 13.167657 10.972399 10.203260 10.922450 32 H 1.077318 3.125869 4.441213 5.198786 4.726868 33 H 3.142801 1.075935 2.841032 3.309727 3.996248 34 H 4.281666 3.495577 3.790402 2.785531 2.174619 35 H 5.599712 6.360156 6.128321 5.423265 3.867540 36 H 5.842647 5.198212 2.903962 2.186777 2.666126 37 H 9.628320 7.918273 6.519004 5.651596 6.784255 38 H 11.430539 9.852884 8.139603 7.309685 8.353101 39 H 13.576566 12.120234 10.213652 9.408487 10.341520 40 H 12.356099 11.481275 9.143637 8.407656 8.940240 41 H 9.922873 9.026755 6.719898 5.935848 6.508864 42 H 3.739353 3.331384 1.083231 2.176010 2.844274 43 H 4.119982 2.786665 1.087952 2.150328 3.469308 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549214 4.676609 4.973377 4.270909 2.989842 22 C 4.494102 5.664234 6.081259 5.487414 4.281293 23 C 6.429554 7.627086 8.221866 7.786377 6.640507 24 C 6.543490 7.632181 7.996599 7.391357 6.289065 25 C 7.848135 8.849372 9.095763 8.427561 7.403955 26 C 8.959184 9.998090 10.338854 9.741069 8.707618 27 C 10.183674 11.160570 11.411639 10.768266 9.792003 28 C 10.425195 11.300947 11.382534 10.643312 9.750268 29 C 9.494076 10.304642 10.271460 9.460043 8.610644 30 C 8.171584 9.038213 9.071799 8.280099 7.361730 31 C 11.783919 12.612377 12.633570 11.873602 11.033593 32 H 4.727989 4.846745 5.039872 5.007651 4.812180 33 H 4.037105 5.143724 6.065542 6.028656 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387850 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947827 4.854807 4.842470 3.900624 2.686819 37 H 7.285821 8.490930 9.164033 8.798402 7.666076 38 H 8.994989 10.102185 10.580270 10.072935 8.995730 39 H 11.058412 12.059946 12.371586 11.771325 10.783254 40 H 9.913333 10.626468 10.454280 9.577064 8.820397 41 H 7.513272 8.310569 8.230698 7.364858 6.487242 42 H 4.061058 5.005061 5.089434 4.185907 2.943429 43 H 4.396164 5.619774 6.097685 5.469472 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516043 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004959 4.716508 3.012221 2.499928 1.397113 27 C 7.201067 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157186 3.788730 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502427 7.732754 9.810356 9.939825 11.272996 33 H 4.633323 5.291249 6.670185 7.267144 8.716163 34 H 3.878539 4.599713 6.240162 6.583251 7.950699 35 H 6.010109 7.079292 9.170731 8.914676 9.955256 36 H 1.080695 2.083324 4.442310 3.854860 4.912664 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704207 2.736314 2.159458 39 H 8.132166 6.856258 5.044681 4.638571 3.393261 40 H 6.936749 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865842 6.051862 5.870059 7.065274 43 H 2.813232 3.526807 5.232919 5.433370 6.755104 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425282 13.664630 13.857841 12.840622 11.518284 33 H 9.578626 10.929119 11.474793 10.773120 9.402129 34 H 8.946413 10.225501 10.606871 9.789149 8.447550 35 H 11.194621 12.223459 12.143013 11.015411 9.868627 36 H 6.234872 7.305222 7.293866 6.206409 4.909554 37 H 2.874554 4.204854 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260641 9.410567 9.524236 8.513306 7.227977 43 H 7.753511 9.007535 9.373723 8.572744 7.247279 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894412 4.154526 0.000000 34 H 11.992005 5.008639 3.572856 0.000000 35 H 13.351985 5.625592 7.021254 4.248734 0.000000 36 H 8.610156 6.653145 5.401912 4.511811 5.828161 37 H 6.580270 10.666577 7.292610 6.987983 10.097998 38 H 4.566925 12.444680 9.315150 8.853433 11.463017 39 H 2.665387 14.558780 11.651938 11.032082 13.184552 40 H 2.667073 13.164992 11.392952 10.308056 11.141488 41 H 4.583015 10.754254 8.960350 7.902988 9.013967 42 H 10.847415 4.578903 3.826683 4.525824 6.122986 43 H 10.749815 5.144613 2.779312 4.438657 7.173339 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585778 2.201810 0.000000 39 H 8.302168 4.645019 2.446183 0.000000 40 H 6.530820 6.313308 4.946017 4.292149 0.000000 41 H 4.103903 4.788131 4.288538 4.944314 2.472272 42 H 2.671268 7.020521 8.426186 10.337861 8.855469 43 H 3.372046 6.051943 7.701605 9.822223 9.108608 41 42 43 41 H 0.000000 42 H 6.496036 0.000000 43 H 6.740272 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355794 0.0584256 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0821482988 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0469565390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000038 0.000022 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1676 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1986 754. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001097 -0.000000243 -0.000000589 2 9 -0.000001812 0.000002699 0.000000649 3 9 0.000000906 -0.000000032 0.000000362 4 8 -0.000001576 0.000000100 -0.000000593 5 1 -0.000001729 0.000000638 -0.000000327 6 7 -0.000002438 -0.000000342 -0.000001210 7 7 -0.000000961 -0.000000605 -0.000000646 8 7 -0.000001240 -0.000000705 -0.000000889 9 7 0.000000646 -0.000000233 0.000000028 10 7 0.000003699 -0.000000757 0.000001052 11 6 -0.000001697 -0.000000314 -0.000000850 12 6 -0.000002197 -0.000000525 -0.000001048 13 6 -0.000000734 -0.000000873 -0.000000749 14 6 -0.000000632 -0.000000092 -0.000000297 15 6 -0.000000520 0.000000752 0.000000206 16 6 -0.000001262 0.000001389 0.000000175 17 6 -0.000001128 0.000002059 0.000000614 18 6 -0.000000228 0.000002151 0.000001017 19 6 0.000000372 0.000001235 0.000000845 20 6 0.000000175 0.000000770 0.000000380 21 6 0.000000066 -0.000000134 -0.000000248 22 6 -0.000000100 -0.000000273 0.000000057 23 6 -0.000000461 -0.000000366 -0.000000453 24 6 0.000000427 -0.000000403 0.000000107 25 6 0.000001114 -0.000000412 0.000000172 26 6 0.000000917 -0.000000621 0.000000058 27 6 0.000001557 -0.000000639 0.000000294 28 6 0.000002469 -0.000000638 0.000000628 29 6 0.000002678 -0.000000473 0.000000814 30 6 0.000002008 -0.000000410 0.000000564 31 6 0.000003114 -0.000000687 0.000000941 32 1 -0.000001668 -0.000000219 -0.000000770 33 1 -0.000002572 -0.000000659 -0.000001322 34 1 -0.000001942 0.000001400 -0.000000012 35 1 -0.000000258 0.000002631 0.000001261 36 1 0.000000671 -0.000000141 0.000000180 37 1 -0.000000856 -0.000000434 -0.000000540 38 1 0.000000214 -0.000000648 -0.000000245 39 1 0.000001401 -0.000000783 0.000000157 40 1 0.000003352 -0.000000432 0.000001096 41 1 0.000002160 -0.000000296 0.000000701 42 1 0.000000027 -0.000001057 -0.000000543 43 1 -0.000000863 -0.000001376 -0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000034 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 29 DE= -6.82D-11 DEPred=-9.95D-12 R= 6.85D+00 Trust test= 6.85D+00 RLast= 7.64D-05 DXMaxT set to 7.71D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00331 0.00513 0.00616 0.01050 Eigenvalues --- 0.01171 0.01351 0.01514 0.01621 0.01839 Eigenvalues --- 0.01870 0.01907 0.01947 0.02082 0.02119 Eigenvalues --- 0.02124 0.02182 0.02186 0.02195 0.02224 Eigenvalues --- 0.02225 0.02231 0.02246 0.02254 0.02259 Eigenvalues --- 0.02283 0.02366 0.02478 0.02492 0.02500 Eigenvalues --- 0.02626 0.03585 0.04635 0.05308 0.05495 Eigenvalues --- 0.05677 0.06300 0.06425 0.07145 0.07403 Eigenvalues --- 0.07946 0.08349 0.09181 0.11972 0.12752 Eigenvalues --- 0.15063 0.15756 0.15906 0.15970 0.15989 Eigenvalues --- 0.16003 0.16007 0.16010 0.16052 0.16096 Eigenvalues --- 0.16119 0.16542 0.19785 0.22002 0.22262 Eigenvalues --- 0.22975 0.23005 0.23232 0.23621 0.23802 Eigenvalues --- 0.23881 0.24231 0.24410 0.24902 0.25037 Eigenvalues --- 0.25076 0.25552 0.25714 0.25845 0.26216 Eigenvalues --- 0.28358 0.28565 0.32842 0.33816 0.34753 Eigenvalues --- 0.34912 0.35383 0.35515 0.35777 0.35832 Eigenvalues --- 0.35876 0.35919 0.35957 0.36087 0.36234 Eigenvalues --- 0.36325 0.36465 0.36829 0.38211 0.40527 Eigenvalues --- 0.41123 0.41502 0.42226 0.42346 0.42964 Eigenvalues --- 0.43858 0.45411 0.45689 0.46211 0.46680 Eigenvalues --- 0.47014 0.47266 0.47411 0.48818 0.49641 Eigenvalues --- 0.50227 0.52000 0.52235 0.52511 0.53152 Eigenvalues --- 0.54227 0.54855 0.56115 0.56738 0.57565 Eigenvalues --- 0.60690 0.67438 1.28866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.24848259D-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= 9.67291212D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00001 0.00001 3.08079 D3 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00001 0.00001 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75916 -0.00000 0.00000 -0.00001 -0.00001 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93117 0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83855 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08116 -0.00000 0.00000 -0.00001 -0.00001 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21166 0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00001 0.00001 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86920 0.00000 0.00000 0.00001 0.00001 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00001 0.00001 1.23536 D39 -0.06871 -0.00000 0.00000 0.00001 0.00001 -0.06871 D40 -3.12355 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95887 0.00000 0.00000 0.00001 0.00001 1.95888 D42 -1.09596 0.00000 0.00000 0.00001 0.00001 -1.09595 D43 -2.21053 0.00000 0.00000 0.00001 0.00001 -2.21052 D44 1.01782 0.00000 0.00000 0.00001 0.00001 1.01783 D45 0.10490 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02666 0.00000 0.00000 -0.00001 -0.00001 -3.02667 D47 -1.94530 -0.00000 0.00000 -0.00002 -0.00002 -1.94532 D48 1.20632 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24379 -0.00000 0.00000 -0.00002 -0.00002 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04035 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05234 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08638 -0.00000 0.00000 0.00001 0.00001 0.08639 D72 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01697 0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00001 -0.00001 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00005 -0.00005 -3.08789 D80 0.05482 -0.00000 0.00000 -0.00005 -0.00005 0.05477 D81 0.06416 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0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.102025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233584 5.343779 7.762172 2 9 0 -0.194420 7.364143 1.412237 3 9 0 2.991349 10.101034 4.849270 4 8 0 2.755401 5.899210 5.089573 5 1 0 1.812202 5.708048 5.018233 6 7 0 4.877951 6.224334 1.533465 7 7 0 4.822020 8.232282 2.564647 8 7 0 4.703353 7.230569 3.463958 9 7 0 1.900434 7.716657 8.766762 10 7 0 -0.131184 9.169928 15.925970 11 6 0 4.927755 7.576519 1.427344 12 6 0 4.727058 6.045539 2.830281 13 6 0 4.437397 7.514120 4.849480 14 6 0 2.941744 7.292269 5.172582 15 6 0 2.057499 8.057052 4.146138 16 6 0 1.276718 7.346032 3.235950 17 6 0 0.554440 8.056563 2.294876 18 6 0 0.537341 9.448215 2.270993 19 6 0 1.343639 10.155232 3.146617 20 6 0 2.095433 9.442813 4.036934 21 6 0 2.587101 7.820918 6.500033 22 6 0 2.230959 7.104865 7.620929 23 6 0 1.795346 5.502574 9.373657 24 6 0 1.660197 6.847936 9.749144 25 6 0 1.278789 7.323853 11.084018 26 6 0 1.083381 6.438392 12.146892 27 6 0 0.720662 6.909106 13.394988 28 6 0 0.549302 8.281627 13.593525 29 6 0 0.744374 9.176114 12.536724 30 6 0 1.106517 8.695389 11.293536 31 6 0 0.173838 8.771806 14.881144 32 1 0 5.052058 8.090981 0.488999 33 1 0 4.635076 5.108511 3.351006 34 1 0 1.258577 6.267403 3.203881 35 1 0 -0.148981 9.934286 1.583854 36 1 0 2.595209 8.894971 6.619390 37 1 0 1.646569 4.628498 9.985833 38 1 0 1.216299 5.374982 12.012058 39 1 0 0.571034 6.221919 14.214361 40 1 0 0.611059 10.236053 12.695258 41 1 0 1.258961 9.376330 10.469673 42 1 0 4.715623 8.544814 5.032919 43 1 0 5.023342 6.850337 5.481697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092161 0.000000 3 F 5.629448 5.427052 0.000000 4 O 2.779133 4.936625 4.215298 0.000000 5 H 2.799903 4.446615 4.551622 0.965017 0.000000 6 N 6.823844 5.200270 5.438992 4.154134 4.670009 7 N 6.485192 5.219807 3.473196 4.011159 4.631506 8 N 5.304186 5.311834 3.617957 2.865251 3.618370 9 N 2.598219 7.655175 4.714031 4.189964 4.253676 10 N 9.320897 14.625774 11.546014 11.681500 11.607759 11 C 7.236970 5.126598 4.672517 4.576506 5.108066 12 C 5.570766 5.288715 4.851395 3.002207 3.660249 13 C 4.248641 5.769823 2.963642 2.344076 3.190929 14 C 3.317241 4.897028 2.827746 1.407916 1.951781 15 C 4.524219 3.609083 2.354641 2.456302 2.517646 16 C 5.040962 2.343182 3.623920 2.777718 2.479167 17 C 6.330091 1.348810 4.079622 4.160377 3.809746 18 C 7.062342 2.369872 3.618818 5.045752 4.812634 19 C 6.726472 3.628206 2.370003 4.886908 4.847674 20 C 5.540629 4.056270 1.376884 3.755094 3.871904 21 C 2.802533 5.816457 2.843828 2.389704 2.694517 22 C 1.766743 6.670648 4.151785 2.852438 2.983367 23 C 1.677544 8.414797 6.560971 4.408220 4.360301 24 C 2.557209 8.556289 6.030205 4.879667 4.868672 25 C 3.983338 9.783420 7.036880 6.335878 6.299928 26 C 4.663358 10.850004 8.385140 7.272696 7.202941 27 C 6.038857 12.026252 9.400730 8.610457 8.532527 28 C 6.743325 12.238409 9.259364 9.102745 9.041784 29 C 6.300863 11.310118 8.062339 8.381072 8.348379 30 C 4.997409 10.055084 6.859810 7.001899 6.985816 31 C 8.165395 13.547272 10.504461 10.525737 10.456953 32 H 8.269823 5.376448 5.224825 5.589614 6.057145 33 H 5.028012 5.671925 5.465521 2.679739 3.332824 34 H 4.752025 2.554217 4.517359 2.435546 1.977689 35 H 8.057356 2.576268 4.533478 6.083366 5.788116 36 H 3.748025 6.102450 2.178265 3.367578 3.651477 37 H 2.408502 9.185833 7.625048 5.178569 5.086247 38 H 4.370053 10.876722 8.763098 7.110867 7.027063 39 H 6.720561 12.875751 10.421631 9.388149 9.293725 40 H 7.134582 11.670613 8.200216 9.014036 8.993458 41 H 4.953980 9.391397 5.925815 6.578386 6.593979 42 H 4.884257 6.213843 2.329950 3.293160 4.059226 43 H 3.905513 6.636983 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017671 0.000000 10 N 15.521345 14.280698 13.506872 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438328 12 C 1.317751 2.204864 1.344026 6.784117 14.312980 13 C 3.585190 2.425727 1.439029 4.671434 12.095547 14 C 4.258234 3.349684 2.454886 3.765974 11.340363 15 C 4.259092 3.189733 2.854643 4.635806 12.033007 16 C 4.138301 3.715542 3.436153 5.578196 12.897495 17 C 4.757054 4.279707 4.388907 6.619104 13.693662 18 C 5.456945 4.463541 4.867933 6.859397 13.674163 19 C 5.526805 4.016909 4.465651 6.151641 12.901852 20 C 4.936433 3.326754 3.467502 5.038741 12.098821 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792293 4.838279 1.340324 8.877945 23 C 8.455295 7.935659 6.809333 2.298158 7.752019 24 C 8.845349 7.970604 6.993623 1.333216 6.837680 25 C 10.265280 9.271430 8.354738 2.431134 5.370337 26 C 11.273394 10.441019 9.440608 3.704972 4.818494 27 C 12.587601 11.656252 10.704696 4.844015 3.498975 28 C 12.977469 11.827709 10.998590 5.044045 2.586975 29 C 12.119041 10.814820 10.088297 4.204652 3.500518 30 C 10.751224 9.498049 8.739864 2.823616 4.818354 31 C 14.379806 13.175461 12.379178 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146509 3.226648 2.126159 6.603871 14.047849 34 H 3.986479 4.119162 3.586337 5.784286 13.122790 35 H 6.247906 5.345056 5.864300 7.791800 14.362480 36 H 6.181411 4.673198 4.143821 2.546044 9.701611 37 H 9.188637 8.839952 7.658300 3.329761 7.685714 38 H 11.132385 10.508042 9.416621 4.059979 5.615695 39 H 13.392336 12.562972 11.561341 5.803265 3.480441 40 H 12.604994 11.152424 10.535497 4.841789 3.482104 41 H 10.143371 8.746065 8.096182 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748970 11.939048 43 H 4.000194 3.234113 2.078038 4.614619 11.875709 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982602 3.592243 2.540350 1.555754 0.000000 16 C 4.080962 3.709541 3.552692 2.554554 1.394135 17 C 4.484299 4.662790 4.679487 3.816354 2.384609 18 C 4.846723 5.426300 5.059619 4.341483 2.786105 19 C 4.738306 5.332651 4.409824 3.854222 2.431254 20 C 4.279610 4.463511 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424264 22 C 6.771681 5.504815 3.566061 2.556314 3.607065 23 C 8.789603 7.190655 5.612035 4.708107 5.824177 24 C 8.969956 7.610528 5.671273 4.773333 5.745736 25 C 10.326187 9.035974 6.991600 6.140969 7.019839 26 C 11.444791 10.011491 8.103014 7.267986 8.220768 27 C 12.703132 11.331813 9.338408 8.525725 9.415208 28 C 12.949285 11.760151 9.600243 8.809931 9.569650 29 C 11.978217 10.948849 8.688749 7.912515 8.566126 30 C 10.639336 9.578972 7.349559 6.542391 7.238587 31 C 14.318979 13.167674 10.972420 10.203260 10.922427 32 H 1.077318 3.125869 4.441213 5.198780 4.726860 33 H 3.142801 1.075935 2.841031 3.309730 3.996252 34 H 4.281674 3.495591 3.790408 2.785532 2.174619 35 H 5.599715 6.360164 6.128325 5.423265 3.867539 36 H 5.842638 5.198210 2.903960 2.186777 2.666123 37 H 9.628330 7.918292 6.519023 5.651597 6.784238 38 H 11.430565 9.852923 8.139650 7.309691 8.353071 39 H 13.576588 12.120269 10.213694 9.408490 10.341489 40 H 12.356086 11.481273 9.143632 8.407652 8.940228 41 H 9.922856 9.026747 6.719884 5.935844 6.508859 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119982 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549206 4.676600 4.973368 4.270903 2.989839 22 C 4.494083 5.664211 6.081237 5.487399 4.281284 23 C 6.429523 7.627048 8.221830 7.786353 6.640494 24 C 6.543459 7.632142 7.996561 7.391331 6.289050 25 C 7.848100 8.849326 9.095717 8.427529 7.403938 26 C 8.959134 9.998024 10.338789 9.741026 8.707595 27 C 10.183622 11.160501 11.411570 10.768219 9.791978 28 C 10.425154 11.300891 11.382477 10.643272 9.750246 29 C 9.494050 10.304606 10.271422 9.460015 8.610628 30 C 8.171562 9.038184 9.071769 8.280076 7.361717 31 C 11.783876 12.612318 12.633510 11.873560 11.033570 32 H 4.727989 4.846746 5.039867 5.007638 4.812164 33 H 4.037116 5.143735 6.065549 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947822 4.854800 4.842463 3.900620 2.686817 37 H 7.285788 8.490889 9.163995 8.798376 7.666062 38 H 8.994929 10.102106 10.580196 10.072886 8.995706 39 H 11.058351 12.059864 12.371506 11.771271 10.783226 40 H 9.913316 10.626445 10.454254 9.577043 8.820384 41 H 7.513266 8.310562 8.230689 7.364849 6.487236 42 H 4.061065 5.005069 5.089441 4.185912 2.943431 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502421 7.732752 9.810361 9.939827 11.272998 33 H 4.633328 5.291262 6.670209 7.267164 8.716185 34 H 3.878531 4.599694 6.240130 6.583220 7.950664 35 H 6.010098 7.079266 9.170688 8.914630 9.955200 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184183 4.827426 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865851 6.051880 5.870076 7.065293 43 H 2.813237 3.526826 5.232951 5.433401 6.755138 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664640 13.857841 12.840612 11.518274 33 H 9.578660 10.929152 11.474817 10.773132 9.402139 34 H 8.946361 10.225449 10.606831 9.789124 8.447530 35 H 11.194542 12.223374 12.142943 11.015365 9.868590 36 H 6.234877 7.305226 7.293866 6.206406 4.909550 37 H 2.874555 4.204856 5.250218 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260678 9.410603 9.524257 8.513310 7.227976 43 H 7.753568 9.007590 9.373760 8.572759 7.247290 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894436 4.154526 0.000000 34 H 11.991963 5.008644 3.572873 0.000000 35 H 13.351910 5.625592 7.021263 4.248734 0.000000 36 H 8.610156 6.653135 5.401914 4.511807 5.828153 37 H 6.580274 10.666584 7.292635 6.987949 10.097952 38 H 4.566924 12.444701 9.315195 8.853371 11.462926 39 H 2.665387 14.558796 11.651979 11.032020 13.184453 40 H 2.667073 13.164975 11.392956 10.308040 11.141455 41 H 4.583014 10.754234 8.960349 7.902984 9.013955 42 H 10.847436 4.578905 3.826682 4.525832 6.122994 43 H 10.749853 5.144615 2.779308 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530814 6.313313 4.946017 4.292149 0.000000 41 H 4.103894 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020540 8.426237 10.337908 8.855460 43 H 3.372047 6.051975 7.701679 9.822290 9.108610 41 42 43 41 H 0.000000 42 H 6.496016 0.000000 43 H 6.740260 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355783 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0829126970 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0477209323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000058 -0.000032 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3145 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2472. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1707 196. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001116 -0.000000160 -0.000000494 2 9 -0.000001808 0.000002695 0.000000620 3 9 0.000000880 -0.000000075 0.000000334 4 8 -0.000001453 0.000000020 -0.000000566 5 1 -0.000001743 0.000000682 -0.000000292 6 7 -0.000002259 -0.000000338 -0.000001270 7 7 -0.000001024 -0.000000601 -0.000000657 8 7 -0.000001076 -0.000000810 -0.000000987 9 7 0.000000708 -0.000000277 0.000000021 10 7 0.000003740 -0.000000773 0.000001029 11 6 -0.000001745 -0.000000304 -0.000000868 12 6 -0.000002405 -0.000000480 -0.000000957 13 6 -0.000000731 -0.000000882 -0.000000593 14 6 -0.000000845 -0.000000009 -0.000000170 15 6 -0.000000465 0.000000660 0.000000207 16 6 -0.000001269 0.000001428 0.000000120 17 6 -0.000001150 0.000002212 0.000000620 18 6 -0.000000313 0.000001927 0.000000945 19 6 0.000000367 0.000001369 0.000000840 20 6 0.000000258 0.000000795 0.000000493 21 6 0.000000040 -0.000000263 -0.000000281 22 6 -0.000000056 -0.000000201 -0.000000077 23 6 -0.000000461 -0.000000399 -0.000000509 24 6 0.000000293 -0.000000376 0.000000145 25 6 0.000001150 -0.000000396 0.000000163 26 6 0.000000911 -0.000000596 0.000000011 27 6 0.000001572 -0.000000602 0.000000294 28 6 0.000002506 -0.000000703 0.000000547 29 6 0.000002642 -0.000000463 0.000000840 30 6 0.000002022 -0.000000482 0.000000529 31 6 0.000003042 -0.000000631 0.000001043 32 1 -0.000001635 -0.000000224 -0.000000792 33 1 -0.000002587 -0.000000651 -0.000001331 34 1 -0.000001957 0.000001427 -0.000000042 35 1 -0.000000245 0.000002653 0.000001243 36 1 0.000000696 -0.000000156 0.000000207 37 1 -0.000000823 -0.000000431 -0.000000516 38 1 0.000000255 -0.000000655 -0.000000247 39 1 0.000001414 -0.000000785 0.000000184 40 1 0.000003347 -0.000000428 0.000001108 41 1 0.000002151 -0.000000287 0.000000696 42 1 0.000000006 -0.000001055 -0.000000550 43 1 -0.000000835 -0.000001373 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003740 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000042 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 30 DE= -6.23D-11 DEPred=-1.10D-11 R= 5.65D+00 Trust test= 5.65D+00 RLast= 1.13D-04 DXMaxT set to 7.71D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00092 0.00341 0.00517 0.00612 0.01035 Eigenvalues --- 0.01172 0.01351 0.01519 0.01624 0.01840 Eigenvalues --- 0.01874 0.01890 0.01960 0.02078 0.02119 Eigenvalues --- 0.02124 0.02179 0.02184 0.02188 0.02223 Eigenvalues --- 0.02225 0.02228 0.02243 0.02254 0.02259 Eigenvalues --- 0.02283 0.02365 0.02479 0.02490 0.02500 Eigenvalues --- 0.02631 0.03582 0.04639 0.05338 0.05507 Eigenvalues --- 0.05739 0.06314 0.06481 0.07171 0.07402 Eigenvalues --- 0.07943 0.08347 0.09176 0.11957 0.12744 Eigenvalues --- 0.14857 0.15750 0.15905 0.15967 0.15990 Eigenvalues --- 0.16003 0.16007 0.16012 0.16054 0.16095 Eigenvalues --- 0.16122 0.16561 0.19797 0.21965 0.22168 Eigenvalues --- 0.22957 0.23007 0.23163 0.23643 0.23801 Eigenvalues --- 0.23903 0.24256 0.24435 0.24889 0.25028 Eigenvalues --- 0.25095 0.25562 0.25670 0.25844 0.26215 Eigenvalues --- 0.28372 0.28564 0.32815 0.33823 0.34733 Eigenvalues --- 0.34917 0.35420 0.35518 0.35782 0.35834 Eigenvalues --- 0.35876 0.35915 0.35958 0.36088 0.36250 Eigenvalues --- 0.36328 0.36469 0.36811 0.38402 0.40562 Eigenvalues --- 0.41134 0.41488 0.42193 0.42368 0.42965 Eigenvalues --- 0.43850 0.45391 0.45698 0.46214 0.46673 Eigenvalues --- 0.47007 0.47264 0.47426 0.48884 0.49724 Eigenvalues --- 0.50184 0.51965 0.52224 0.52518 0.53194 Eigenvalues --- 0.54189 0.54906 0.56154 0.56782 0.57607 Eigenvalues --- 0.60616 0.67630 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.64634937D-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= 9.16827684D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 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0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 -0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 -0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83855 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 -0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 -0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08789 0.00000 0.00000 0.00004 0.00004 -3.08785 D80 0.05477 0.00000 0.00000 0.00004 0.00004 0.05481 D81 0.06411 0.00000 0.00000 0.00004 0.00004 0.06415 D82 -3.07642 0.00000 0.00000 0.00004 0.00004 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.885463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233564 5.343779 7.762169 2 9 0 -0.194404 7.364161 1.412211 3 9 0 2.991348 10.101034 4.849274 4 8 0 2.755381 5.899211 5.089570 5 1 0 1.812181 5.708053 5.018228 6 7 0 4.877958 6.224324 1.533476 7 7 0 4.822031 8.232272 2.564657 8 7 0 4.703350 7.230560 3.463967 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131159 9.169923 15.925981 11 6 0 4.927772 7.576508 1.427355 12 6 0 4.727051 6.045530 2.830290 13 6 0 4.437386 7.514113 4.849487 14 6 0 2.941730 7.292269 5.172580 15 6 0 2.057496 8.057057 4.146131 16 6 0 1.276719 7.346042 3.235935 17 6 0 0.554451 8.056578 2.294857 18 6 0 0.537357 9.448229 2.270977 19 6 0 1.343651 10.155241 3.146609 20 6 0 2.095435 9.442818 4.036930 21 6 0 2.587085 7.820919 6.500031 22 6 0 2.230943 7.104865 7.620927 23 6 0 1.795332 5.502574 9.373656 24 6 0 1.660188 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083426 6.438394 12.146904 27 6 0 0.720714 6.909107 13.395003 28 6 0 0.549312 8.281625 13.593531 29 6 0 0.744337 9.176109 12.536719 30 6 0 1.106474 8.695385 11.293529 31 6 0 0.173856 8.771803 14.881153 32 1 0 5.052087 8.090969 0.489011 33 1 0 4.635058 5.108503 3.351014 34 1 0 1.258574 6.267413 3.203864 35 1 0 -0.148957 9.934304 1.583833 36 1 0 2.595194 8.894971 6.619388 37 1 0 1.646553 4.628499 9.985832 38 1 0 1.216380 5.374988 12.012077 39 1 0 0.571124 6.221923 14.214385 40 1 0 0.610990 10.236044 12.695246 41 1 0 1.258882 9.376324 10.469657 42 1 0 4.715616 8.544806 5.032927 43 1 0 5.023325 6.850328 5.481709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438998 4.154136 4.670014 7 N 6.485190 5.219806 3.473203 4.011160 4.631511 8 N 5.304180 5.311831 3.617961 2.865251 3.618372 9 N 2.598219 7.655192 4.714029 4.189964 4.253678 10 N 9.320896 14.625809 11.546014 11.681501 11.607764 11 C 7.236968 5.126598 4.672525 4.576509 5.108073 12 C 5.570760 5.288710 4.851398 3.002206 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062352 2.369872 3.618818 5.045753 4.812637 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670659 4.151783 2.852438 2.983368 23 C 1.677543 8.414818 6.560969 4.408220 4.360304 24 C 2.557208 8.556310 6.030203 4.879667 4.868674 25 C 3.983338 9.783445 7.036878 6.335878 6.299931 26 C 4.663357 10.850048 8.385135 7.272696 7.202951 27 C 6.038856 12.026297 9.400726 8.610457 8.532537 28 C 6.743324 12.238440 9.259363 9.102746 9.041787 29 C 6.300862 11.310131 8.062341 8.381073 8.348377 30 C 4.997409 10.055093 6.859812 7.001899 6.985812 31 C 8.165394 13.547305 10.504461 10.525737 10.456957 32 H 8.269823 5.376451 5.224835 5.589617 6.057153 33 H 5.028003 5.671918 5.465522 2.679735 3.332821 34 H 4.752036 2.554217 4.517358 2.435547 1.977696 35 H 8.057367 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408502 9.185856 7.625046 5.178570 5.086251 38 H 4.370052 10.876777 8.763091 7.110867 7.027078 39 H 6.720560 12.875807 10.421626 9.388150 9.293738 40 H 7.134581 11.670615 8.200220 9.014036 8.993451 41 H 4.953979 9.391388 5.925820 6.578386 6.593969 42 H 4.884252 6.213840 2.329951 3.293160 4.059226 43 H 3.905503 6.636982 3.885356 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438326 12 C 1.317751 2.204863 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671428 12.095537 14 C 4.258236 3.349687 2.454887 3.765974 11.340364 15 C 4.259095 3.189736 2.854643 4.635813 12.033018 16 C 4.138302 3.715542 3.436151 5.578207 12.897516 17 C 4.757055 4.279708 4.388905 6.619118 13.693689 18 C 5.456949 4.463545 4.867933 6.859409 13.674190 19 C 5.526811 4.016915 4.465652 6.151650 12.901870 20 C 4.936438 3.326760 3.467505 5.038746 12.098831 21 C 5.697709 4.544377 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354731 2.431135 5.370336 26 C 11.273383 10.441007 9.440592 3.704971 4.818495 27 C 12.587591 11.656241 10.704681 4.844014 3.498975 28 C 12.977465 11.827705 10.998583 5.044046 2.586975 29 C 12.119043 10.814824 10.088298 4.204654 3.500518 30 C 10.751227 9.498054 8.739866 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865340 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047838 34 H 3.986477 4.119161 3.586333 5.784297 13.122811 35 H 6.247909 5.345058 5.864300 7.791814 14.362513 36 H 6.181414 4.673202 4.143823 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685711 38 H 11.132368 10.508022 9.416596 4.059976 5.615696 39 H 13.392322 12.562956 11.561320 5.803264 3.480441 40 H 12.605001 11.152435 10.535505 4.841791 3.482103 41 H 10.143380 8.746080 8.096194 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000194 3.234112 2.078038 4.614608 11.875691 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982607 3.592242 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484302 4.662788 4.679486 3.816355 2.384609 18 C 4.846729 5.426299 5.059619 4.341483 2.786106 19 C 4.738314 5.332652 4.409824 3.854222 2.431254 20 C 4.279617 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444782 10.011475 8.102994 7.267984 8.220781 27 C 12.703124 11.331799 9.338390 8.525723 9.415222 28 C 12.949283 11.760143 9.600234 8.809931 9.569661 29 C 11.978222 10.948849 8.688749 7.912517 8.566132 30 C 10.639341 9.578973 7.349561 6.542393 7.238591 31 C 14.318978 13.167666 10.972410 10.203260 10.922438 32 H 1.077318 3.125869 4.441213 5.198784 4.726866 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281674 3.495586 3.790406 2.785532 2.174619 35 H 5.599720 6.360163 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651597 6.784245 38 H 11.430549 9.852900 8.139621 7.309686 8.353087 39 H 13.576576 12.120250 10.213669 9.408488 10.341506 40 H 12.356096 11.481277 9.143640 8.407655 8.940231 41 H 9.922868 9.026755 6.719898 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494092 5.664221 6.081245 5.487404 4.281287 23 C 6.429537 7.627064 8.221845 7.786362 6.640499 24 C 6.543473 7.632159 7.996576 7.391341 6.289056 25 C 7.848116 8.849346 9.095735 8.427542 7.403945 26 C 8.959160 9.998058 10.338821 9.741046 8.707606 27 C 10.183649 11.160536 11.411604 10.768241 9.791990 28 C 10.425173 11.300916 11.382501 10.643288 9.750255 29 C 9.494059 10.304617 10.271433 9.460023 8.610633 30 C 8.171568 9.038191 9.071775 8.280081 7.361720 31 C 11.783896 12.612345 12.633535 11.873578 11.033580 32 H 4.727993 4.846751 5.039876 5.007649 4.812174 33 H 4.037111 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285803 8.490907 9.164010 8.798386 7.666068 38 H 8.994963 10.102150 10.580235 10.072911 8.995718 39 H 11.058384 12.059908 12.371547 11.771298 10.783240 40 H 9.913318 10.626447 10.454256 9.577046 8.820387 41 H 7.513261 8.310554 8.230681 7.364844 6.487235 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502425 7.732754 9.810360 9.939827 11.272998 33 H 4.633325 5.291256 6.670198 7.267155 8.716175 34 H 3.878535 4.599703 6.240145 6.583234 7.950680 35 H 6.010102 7.079276 9.170705 8.914649 9.955222 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184178 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770901 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232937 5.433387 6.755122 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425287 13.664634 13.857842 12.840619 11.518281 33 H 9.578642 10.929134 11.474806 10.773128 9.402136 34 H 8.946389 10.225476 10.606850 9.789133 8.447535 35 H 11.194580 12.223415 12.142972 11.015377 9.868598 36 H 6.234873 7.305223 7.293867 6.206409 4.909553 37 H 2.874554 4.204854 5.250214 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260656 9.410582 9.524247 8.513312 7.227981 43 H 7.753536 9.007560 9.373743 8.572757 7.247290 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991982 5.008646 3.572866 0.000000 35 H 13.351941 5.625601 7.021260 4.248734 0.000000 36 H 8.610157 6.653140 5.401912 4.511809 5.828155 37 H 6.580271 10.666582 7.292625 6.987964 10.097970 38 H 4.566925 12.444688 9.315169 8.853406 11.462974 39 H 2.665387 14.558786 11.651956 11.032054 13.184503 40 H 2.667073 13.164987 11.392957 10.308042 11.141457 41 H 4.583015 10.754248 8.960354 7.902978 9.013946 42 H 10.847426 4.578904 3.826683 4.525829 6.122991 43 H 10.749835 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530819 6.313309 4.946017 4.292149 0.000000 41 H 4.103901 4.788133 4.288538 4.944315 2.472272 42 H 2.671266 7.020532 8.426204 10.337880 8.855471 43 H 3.372047 6.051962 7.701634 9.822251 9.108617 41 42 43 41 H 0.000000 42 H 6.496034 0.000000 43 H 6.740276 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0824924033 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473006448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3314 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3314 2647. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001107 -0.000000287 -0.000000429 2 9 -0.000001799 0.000002716 0.000000677 3 9 0.000000980 0.000000108 0.000000459 4 8 -0.000001603 0.000000085 -0.000000603 5 1 -0.000001700 0.000000642 -0.000000345 6 7 -0.000002508 -0.000000392 -0.000001124 7 7 -0.000000923 -0.000000553 -0.000000633 8 7 -0.000001297 -0.000000689 -0.000000846 9 7 0.000000619 -0.000000456 0.000000130 10 7 0.000003669 -0.000000737 0.000001119 11 6 -0.000001676 -0.000000362 -0.000000814 12 6 -0.000002120 -0.000000556 -0.000001184 13 6 -0.000000659 -0.000000860 -0.000000758 14 6 -0.000000706 -0.000000023 -0.000000266 15 6 -0.000000495 0.000000452 0.000000240 16 6 -0.000001260 0.000001438 0.000000206 17 6 -0.000001154 0.000001911 0.000000605 18 6 -0.000000469 0.000001753 0.000000774 19 6 0.000000358 0.000002234 0.000000794 20 6 0.000000291 0.000000325 0.000000514 21 6 -0.000000027 -0.000000186 0.000000029 22 6 -0.000000086 -0.000000081 -0.000000082 23 6 -0.000000470 -0.000000330 -0.000000485 24 6 0.000000517 -0.000000277 -0.000000222 25 6 0.000001114 -0.000000498 0.000000171 26 6 0.000000884 -0.000000605 0.000000117 27 6 0.000001528 -0.000000501 0.000000302 28 6 0.000002420 -0.000000575 0.000000767 29 6 0.000002665 -0.000000588 0.000000945 30 6 0.000001991 -0.000000335 0.000000630 31 6 0.000003248 -0.000000818 0.000000570 32 1 -0.000001668 -0.000000210 -0.000000765 33 1 -0.000002559 -0.000000638 -0.000001346 34 1 -0.000001917 0.000001430 -0.000000023 35 1 -0.000000222 0.000002675 0.000001255 36 1 0.000000692 -0.000000234 0.000000162 37 1 -0.000000827 -0.000000357 -0.000000593 38 1 0.000000206 -0.000000630 -0.000000236 39 1 0.000001398 -0.000000772 0.000000122 40 1 0.000003374 -0.000000458 0.000001079 41 1 0.000002180 -0.000000306 0.000000697 42 1 0.000000006 -0.000001089 -0.000000556 43 1 -0.000000890 -0.000001368 -0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003669 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000075 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 31 DE= 2.09D-11 DEPred=-4.89D-12 R=-4.28D+00 Trust test=-4.28D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00086 0.00313 0.00504 0.00613 0.01049 Eigenvalues --- 0.01170 0.01339 0.01521 0.01622 0.01839 Eigenvalues --- 0.01873 0.01888 0.01964 0.02090 0.02119 Eigenvalues --- 0.02123 0.02182 0.02186 0.02197 0.02223 Eigenvalues --- 0.02225 0.02234 0.02253 0.02257 0.02271 Eigenvalues --- 0.02303 0.02384 0.02481 0.02499 0.02502 Eigenvalues --- 0.02637 0.03585 0.04653 0.05299 0.05500 Eigenvalues --- 0.05723 0.06323 0.06442 0.07158 0.07431 Eigenvalues --- 0.07932 0.08351 0.09187 0.11969 0.12755 Eigenvalues --- 0.14837 0.15763 0.15921 0.15964 0.15991 Eigenvalues --- 0.16005 0.16006 0.16010 0.16061 0.16106 Eigenvalues --- 0.16149 0.16553 0.19773 0.21981 0.22266 Eigenvalues --- 0.22969 0.23021 0.23143 0.23642 0.23804 Eigenvalues --- 0.23877 0.24279 0.24471 0.24899 0.25040 Eigenvalues --- 0.25089 0.25578 0.25688 0.25844 0.26252 Eigenvalues --- 0.28393 0.28593 0.32824 0.33889 0.34773 Eigenvalues --- 0.34916 0.35428 0.35521 0.35784 0.35840 Eigenvalues --- 0.35876 0.35918 0.35959 0.36085 0.36270 Eigenvalues --- 0.36317 0.36471 0.36808 0.38315 0.40593 Eigenvalues --- 0.41029 0.41396 0.42248 0.42467 0.42967 Eigenvalues --- 0.44127 0.45428 0.45475 0.46219 0.46732 Eigenvalues --- 0.47040 0.47260 0.47400 0.48963 0.49813 Eigenvalues --- 0.50290 0.51985 0.52294 0.52520 0.53193 Eigenvalues --- 0.54192 0.54918 0.56042 0.57292 0.57558 Eigenvalues --- 0.60588 0.67706 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.90294742D-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: 0.28999 0.71001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 -0.00000 0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 -0.00000 0.00000 -0.00000 1.82362 R6 2.66058 0.00000 -0.00000 0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49019 -0.00000 -0.00000 0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 -0.00000 0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 -0.00000 0.00000 2.53984 R12 2.71937 -0.00000 -0.00000 0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 -0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 -0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92181 0.00000 -0.00000 0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 -0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 -0.00000 0.00000 2.63042 R28 2.61623 0.00000 -0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 -0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 -0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 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1.78884 A4 1.78506 -0.00000 -0.00000 0.00000 -0.00000 1.78506 A5 1.91586 0.00000 -0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 -0.00000 0.00000 -0.00000 2.10702 A7 2.25356 0.00000 -0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 -0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 0.00000 2.15088 A11 2.12189 -0.00000 -0.00000 0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 0.00000 1.92450 A13 2.21961 -0.00000 -0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 -0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 -0.00000 0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 0.00000 1.92794 A19 1.88810 0.00000 -0.00000 0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 0.00000 1.83142 A22 1.95225 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.402356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233576 5.343779 7.762171 2 9 0 -0.194411 7.364148 1.412222 3 9 0 2.991344 10.101034 4.849272 4 8 0 2.755392 5.899210 5.089572 5 1 0 1.812193 5.708049 5.018232 6 7 0 4.877958 6.224331 1.533471 7 7 0 4.822025 8.232279 2.564653 8 7 0 4.703352 7.230567 3.463963 9 7 0 1.900428 7.716658 8.766761 10 7 0 -0.131170 9.169926 15.925976 11 6 0 4.927765 7.576515 1.427350 12 6 0 4.727056 6.045537 2.830286 13 6 0 4.437390 7.514119 4.849484 14 6 0 2.941736 7.292269 5.172581 15 6 0 2.057496 8.057053 4.146134 16 6 0 1.276719 7.346035 3.235941 17 6 0 0.554445 8.056567 2.294865 18 6 0 0.537346 9.448218 2.270984 19 6 0 1.343640 10.155234 3.146612 20 6 0 2.095431 9.442815 4.036931 21 6 0 2.587091 7.820919 6.500031 22 6 0 2.230950 7.104865 7.620928 23 6 0 1.795341 5.502574 9.373657 24 6 0 1.660193 6.847937 9.749143 25 6 0 1.278788 7.323853 11.084019 26 6 0 1.083395 6.438392 12.146896 27 6 0 0.720679 6.909106 13.394993 28 6 0 0.549308 8.281626 13.593528 29 6 0 0.744366 9.176112 12.536724 30 6 0 1.106506 8.695388 11.293535 31 6 0 0.173848 8.771804 14.881149 32 1 0 5.052074 8.090977 0.489005 33 1 0 4.635069 5.108509 3.351011 34 1 0 1.258577 6.267406 3.203871 35 1 0 -0.148972 9.934291 1.583842 36 1 0 2.595198 8.894971 6.619388 37 1 0 1.646565 4.628499 9.985833 38 1 0 1.216322 5.374984 12.012063 39 1 0 0.571063 6.221919 14.214369 40 1 0 0.611042 10.236050 12.695257 41 1 0 1.258938 9.376329 10.469669 42 1 0 4.715617 8.544812 5.032923 43 1 0 5.023333 6.850336 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092169 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446620 4.551622 0.965017 0.000000 6 N 6.823843 5.200270 5.438995 4.154135 4.670013 7 N 6.485191 5.219807 3.473200 4.011160 4.631509 8 N 5.304183 5.311833 3.617959 2.865251 3.618371 9 N 2.598218 7.655185 4.714029 4.189964 4.253677 10 N 9.320897 14.625795 11.546013 11.681501 11.607761 11 C 7.236969 5.126599 4.672522 4.576508 5.108071 12 C 5.570763 5.288713 4.851397 3.002206 3.660250 13 C 4.248637 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479171 17 C 6.330097 1.348810 4.079622 4.160378 3.809750 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628206 2.370003 4.886909 4.847676 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670655 4.151783 2.852438 2.983367 23 C 1.677543 8.414809 6.560969 4.408220 4.360302 24 C 2.557208 8.556301 6.030203 4.879667 4.868673 25 C 3.983338 9.783434 7.036878 6.335878 6.299930 26 C 4.663357 10.850024 8.385137 7.272696 7.202944 27 C 6.038856 12.026273 9.400727 8.610457 8.532530 28 C 6.743324 12.238427 9.259363 9.102746 9.041785 29 C 6.300863 11.310130 8.062339 8.381073 8.348379 30 C 4.997409 10.055095 6.859809 7.001899 6.985816 31 C 8.165395 13.547291 10.504460 10.525737 10.456955 32 H 8.269823 5.376451 5.224831 5.589616 6.057150 33 H 5.028007 5.671921 5.465521 2.679737 3.332823 34 H 4.752032 2.554217 4.517359 2.435547 1.977694 35 H 8.057362 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185846 7.625046 5.178569 5.086249 38 H 4.370052 10.876744 8.763094 7.110867 7.027067 39 H 6.720560 12.875775 10.421628 9.388149 9.293729 40 H 7.134582 11.670623 8.200216 9.014037 8.993457 41 H 4.953980 9.391402 5.925816 6.578387 6.593977 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905508 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506867 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438326 12 C 1.317751 2.204863 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671430 12.095541 14 C 4.258235 3.349686 2.454887 3.765974 11.340363 15 C 4.259094 3.189735 2.854643 4.635810 12.033013 16 C 4.138302 3.715542 3.436152 5.578202 12.897508 17 C 4.757055 4.279708 4.388906 6.619112 13.693677 18 C 5.456949 4.463544 4.867934 6.859403 13.674178 19 C 5.526810 4.016913 4.465652 6.151646 12.901861 20 C 4.936437 3.326758 3.467504 5.038743 12.098826 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935657 6.809329 2.298158 7.752018 24 C 8.845347 7.970602 6.993619 1.333216 6.837680 25 C 10.265278 9.271427 8.354734 2.431134 5.370336 26 C 11.273389 10.441014 9.440601 3.704972 4.818494 27 C 12.587596 11.656247 10.704689 4.844015 3.498975 28 C 12.977467 11.827706 10.998586 5.044045 2.586975 29 C 12.119041 10.814820 10.088295 4.204653 3.500518 30 C 10.751224 9.498049 8.739863 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319626 33 H 2.146510 3.226647 2.126159 6.603866 14.047842 34 H 3.986478 4.119161 3.586335 5.784293 13.122803 35 H 6.247909 5.345058 5.864301 7.791807 14.362498 36 H 6.181413 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685713 38 H 11.132378 10.508035 9.416611 4.059978 5.615695 39 H 13.392330 12.562966 11.561332 5.803265 3.480441 40 H 12.604996 11.152426 10.535497 4.841790 3.482103 41 H 10.143373 8.746069 8.096184 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748965 11.939041 43 H 4.000194 3.234112 2.078038 4.614613 11.875699 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198133 1.546153 0.000000 15 C 3.982605 3.592242 2.540349 1.555753 0.000000 16 C 4.080963 3.709539 3.552691 2.554554 1.394135 17 C 4.484302 4.662789 4.679486 3.816354 2.384609 18 C 4.846727 5.426300 5.059619 4.341483 2.786105 19 C 4.738312 5.332652 4.409824 3.854222 2.431255 20 C 4.279615 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789602 7.190651 5.612030 4.708107 5.824181 24 C 8.969955 7.610524 5.671269 4.773333 5.745740 25 C 10.326186 9.035969 6.991594 6.140968 7.019844 26 C 11.444787 10.011484 8.103005 7.267985 8.220774 27 C 12.703129 11.331806 9.338400 8.525724 9.415214 28 C 12.949284 11.760146 9.600237 8.809931 9.569656 29 C 11.978218 10.948847 8.688746 7.912515 8.566131 30 C 10.639337 9.578970 7.349557 6.542392 7.238591 31 C 14.318978 13.167669 10.972414 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309729 3.996250 34 H 4.281674 3.495589 3.790407 2.785532 2.174619 35 H 5.599719 6.360164 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651596 6.784242 38 H 11.430559 9.852914 8.139638 7.309689 8.353078 39 H 13.576583 12.120261 10.213683 9.408489 10.341496 40 H 12.356089 11.481272 9.143632 8.407653 8.940232 41 H 9.922860 9.026748 6.719886 5.935845 6.508861 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664217 6.081241 5.487401 4.281285 23 C 6.429531 7.627057 8.221838 7.786358 6.640496 24 C 6.543467 7.632151 7.996569 7.391336 6.289053 25 C 7.848109 8.849337 9.095727 8.427535 7.403941 26 C 8.959146 9.998039 10.338803 9.741034 8.707600 27 C 10.183635 11.160517 11.411585 10.768228 9.791983 28 C 10.425165 11.300905 11.382490 10.643281 9.750251 29 C 9.494058 10.304616 10.271432 9.460021 8.610632 30 C 8.171569 9.038192 9.071776 8.280081 7.361720 31 C 11.783887 12.612333 12.633523 11.873569 11.033575 32 H 4.727992 4.846750 5.039874 5.007646 4.812171 33 H 4.037113 5.143733 6.065548 6.028658 5.070153 34 H 1.079258 2.126780 3.392347 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285796 8.490899 9.164003 8.798381 7.666065 38 H 8.994943 10.102124 10.580211 10.072895 8.995710 39 H 11.058366 12.059883 12.371523 11.771282 10.783232 40 H 9.913323 10.626452 10.454261 9.577048 8.820387 41 H 7.513270 8.310565 8.230692 7.364851 6.487238 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393674 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092594 4.157185 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732754 9.810361 9.939827 11.272998 33 H 4.633326 5.291258 6.670203 7.267159 8.716179 34 H 3.878534 4.599700 6.240139 6.583228 7.950673 35 H 6.010100 7.079272 9.170697 8.914640 9.955212 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865848 6.051875 5.870071 7.065288 43 H 2.813236 3.526821 5.232943 5.433393 6.755129 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425291 13.664638 13.857841 12.840615 11.518276 33 H 9.578652 10.929144 11.474810 10.773128 9.402136 34 H 8.946374 10.225462 10.606842 9.789133 8.447537 35 H 11.194558 12.223392 12.142959 11.015376 9.868599 36 H 6.234875 7.305225 7.293866 6.206406 4.909551 37 H 2.874555 4.204855 5.250216 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260668 9.410594 9.524250 8.513307 7.227974 43 H 7.753554 9.007577 9.373750 8.572754 7.247285 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991975 5.008646 3.572869 0.000000 35 H 13.351927 5.625599 7.021261 4.248734 0.000000 36 H 8.610156 6.653138 5.401913 4.511808 5.828154 37 H 6.580273 10.666583 7.292629 6.987958 10.097962 38 H 4.566924 12.444696 9.315184 8.853386 11.462945 39 H 2.665387 14.558792 11.651969 11.032035 13.184474 40 H 2.667073 13.164979 11.392954 10.308047 11.141464 41 H 4.583015 10.754239 8.960348 7.902988 9.013959 42 H 10.847430 4.578904 3.826683 4.525830 6.122993 43 H 10.749842 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585784 2.201807 0.000000 39 H 8.302172 4.645019 2.446183 0.000000 40 H 6.530815 6.313312 4.946017 4.292149 0.000000 41 H 4.103896 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426225 10.337896 8.855460 43 H 3.372047 6.051967 7.701661 9.822273 9.108607 41 42 43 41 H 0.000000 42 H 6.496018 0.000000 43 H 6.740260 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826680373 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474762771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000028 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2053 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1217 918. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001077 -0.000000248 -0.000000605 2 9 -0.000001812 0.000002709 0.000000660 3 9 0.000000812 -0.000000068 0.000000288 4 8 -0.000001581 0.000000051 -0.000000593 5 1 -0.000001701 0.000000663 -0.000000333 6 7 -0.000002459 -0.000000373 -0.000001139 7 7 -0.000000935 -0.000000531 -0.000000705 8 7 -0.000001258 -0.000000709 -0.000000851 9 7 0.000000635 -0.000000255 0.000000075 10 7 0.000003697 -0.000000754 0.000001080 11 6 -0.000001683 -0.000000329 -0.000000808 12 6 -0.000002171 -0.000000610 -0.000001171 13 6 -0.000000703 -0.000000854 -0.000000681 14 6 -0.000000704 -0.000000067 -0.000000270 15 6 -0.000000568 0.000000830 0.000000123 16 6 -0.000001269 0.000001389 0.000000220 17 6 -0.000001136 0.000002063 0.000000590 18 6 -0.000000267 0.000002131 0.000000961 19 6 0.000000429 0.000001194 0.000000920 20 6 0.000000260 0.000000816 0.000000453 21 6 0.000000032 -0.000000160 -0.000000125 22 6 -0.000000058 -0.000000190 -0.000000144 23 6 -0.000000500 -0.000000359 -0.000000366 24 6 0.000000418 -0.000000396 0.000000086 25 6 0.000001113 -0.000000448 0.000000200 26 6 0.000000917 -0.000000578 0.000000035 27 6 0.000001584 -0.000000692 0.000000275 28 6 0.000002459 -0.000000605 0.000000644 29 6 0.000002665 -0.000000468 0.000000787 30 6 0.000001993 -0.000000431 0.000000586 31 6 0.000003129 -0.000000686 0.000000908 32 1 -0.000001659 -0.000000217 -0.000000761 33 1 -0.000002570 -0.000000637 -0.000001337 34 1 -0.000001923 0.000001394 -0.000000032 35 1 -0.000000233 0.000002642 0.000001253 36 1 0.000000690 -0.000000182 0.000000178 37 1 -0.000000842 -0.000000434 -0.000000531 38 1 0.000000238 -0.000000641 -0.000000229 39 1 0.000001415 -0.000000776 0.000000172 40 1 0.000003341 -0.000000437 0.000001100 41 1 0.000002148 -0.000000293 0.000000693 42 1 0.000000004 -0.000001076 -0.000000559 43 1 -0.000000871 -0.000001378 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000021 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 DE= 4.55D-13 DEPred=-1.40D-11 R=-3.24D-02 Trust test=-3.24D-02 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00351 0.00520 0.00614 0.01012 Eigenvalues --- 0.01172 0.01348 0.01516 0.01624 0.01840 Eigenvalues --- 0.01876 0.01890 0.01976 0.02080 0.02119 Eigenvalues --- 0.02125 0.02165 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02246 0.02254 0.02259 Eigenvalues --- 0.02283 0.02370 0.02480 0.02492 0.02500 Eigenvalues --- 0.02636 0.03577 0.04653 0.05337 0.05493 Eigenvalues --- 0.05718 0.06337 0.06502 0.07169 0.07360 Eigenvalues --- 0.07949 0.08348 0.09171 0.11937 0.12736 Eigenvalues --- 0.14524 0.15764 0.15913 0.15964 0.15992 Eigenvalues --- 0.16004 0.16007 0.16013 0.16060 0.16097 Eigenvalues --- 0.16124 0.16551 0.19799 0.21876 0.22114 Eigenvalues --- 0.22948 0.23019 0.23099 0.23653 0.23806 Eigenvalues --- 0.23887 0.24267 0.24458 0.24901 0.25037 Eigenvalues --- 0.25099 0.25595 0.25671 0.25846 0.26215 Eigenvalues --- 0.28395 0.28606 0.32771 0.33834 0.34693 Eigenvalues --- 0.34924 0.35434 0.35517 0.35783 0.35838 Eigenvalues --- 0.35876 0.35916 0.35962 0.36096 0.36266 Eigenvalues --- 0.36334 0.36474 0.36796 0.38346 0.40626 Eigenvalues --- 0.41071 0.41518 0.42206 0.42433 0.42966 Eigenvalues --- 0.43849 0.45377 0.45691 0.46214 0.46699 Eigenvalues --- 0.47008 0.47257 0.47444 0.48882 0.49765 Eigenvalues --- 0.50128 0.51888 0.52264 0.52539 0.53240 Eigenvalues --- 0.54167 0.54957 0.56125 0.56806 0.57758 Eigenvalues --- 0.60551 0.67867 1.28862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.36168883D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73900 0.26100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 -0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 -0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 -0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 -0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 -0.00000 0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 -0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 -0.00000 -0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 -0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 -0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 -0.00000 0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 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0.00000 0.07878 D59 3.13608 -0.00000 -0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 -0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 0.00000 -3.10146 D64 0.08400 0.00000 -0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 -0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 -0.00000 0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 -0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 -0.00000 0.00000 -0.00000 0.08639 D72 -3.11472 0.00000 -0.00000 0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 -0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 -0.00000 0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D79 -3.08788 0.00000 0.00001 -0.00000 0.00001 -3.08787 D80 0.05478 0.00000 0.00001 -0.00000 0.00001 0.05479 D81 0.06412 0.00000 0.00001 0.00000 0.00001 0.06413 D82 -3.07641 0.00000 0.00001 0.00000 0.00001 -3.07640 D83 -3.13843 -0.00000 -0.00000 0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 -0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 -0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 -0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 -0.00000 0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D95 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.252084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233574 5.343780 7.762171 2 9 0 -0.194411 7.364151 1.412222 3 9 0 2.991347 10.101034 4.849272 4 8 0 2.755390 5.899211 5.089572 5 1 0 1.812190 5.708050 5.018231 6 7 0 4.877956 6.224329 1.533472 7 7 0 4.822026 8.232277 2.564653 8 7 0 4.703351 7.230565 3.463964 9 7 0 1.900428 7.716658 8.766761 10 7 0 -0.131170 9.169925 15.925976 11 6 0 4.927765 7.576513 1.427351 12 6 0 4.727054 6.045535 2.830287 13 6 0 4.437390 7.514118 4.849484 14 6 0 2.941736 7.292269 5.172581 15 6 0 2.057497 8.057054 4.146134 16 6 0 1.276719 7.346037 3.235941 17 6 0 0.554446 8.056570 2.294865 18 6 0 0.537349 9.448221 2.270984 19 6 0 1.343644 10.155236 3.146612 20 6 0 2.095433 9.442815 4.036931 21 6 0 2.587091 7.820919 6.500031 22 6 0 2.230950 7.104865 7.620928 23 6 0 1.795339 5.502575 9.373656 24 6 0 1.660193 6.847937 9.749143 25 6 0 1.278788 7.323853 11.084019 26 6 0 1.083403 6.438393 12.146897 27 6 0 0.720687 6.909106 13.394995 28 6 0 0.549308 8.281626 13.593528 29 6 0 0.744358 9.176111 12.536722 30 6 0 1.106497 8.695387 11.293533 31 6 0 0.173849 8.771804 14.881149 32 1 0 5.052075 8.090974 0.489006 33 1 0 4.635067 5.108507 3.351012 34 1 0 1.258575 6.267408 3.203871 35 1 0 -0.148969 9.934295 1.583842 36 1 0 2.595199 8.894972 6.619388 37 1 0 1.646562 4.628499 9.985832 38 1 0 1.216337 5.374985 12.012066 39 1 0 0.571078 6.221920 14.214372 40 1 0 0.611028 10.236049 12.695254 41 1 0 1.258924 9.376328 10.469666 42 1 0 4.715618 8.544811 5.032924 43 1 0 5.023332 6.850334 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092169 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200270 5.438995 4.154135 4.670012 7 N 6.485190 5.219806 3.473200 4.011159 4.631509 8 N 5.304182 5.311833 3.617959 2.865251 3.618371 9 N 2.598218 7.655185 4.714029 4.189964 4.253677 10 N 9.320897 14.625795 11.546014 11.681500 11.607761 11 C 7.236968 5.126598 4.672522 4.576507 5.108070 12 C 5.570761 5.288712 4.851397 3.002206 3.660250 13 C 4.248637 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479171 17 C 6.330097 1.348810 4.079622 4.160378 3.809749 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628206 2.370003 4.886909 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670655 4.151783 2.852438 2.983367 23 C 1.677543 8.414809 6.560969 4.408219 4.360302 24 C 2.557208 8.556301 6.030203 4.879667 4.868673 25 C 3.983338 9.783435 7.036878 6.335878 6.299930 26 C 4.663357 10.850028 8.385137 7.272696 7.202945 27 C 6.038856 12.026276 9.400727 8.610456 8.532531 28 C 6.743324 12.238427 9.259363 9.102745 9.041785 29 C 6.300863 11.310128 8.062340 8.381072 8.348378 30 C 4.997409 10.055092 6.859810 7.001899 6.985814 31 C 8.165395 13.547291 10.504461 10.525737 10.456954 32 H 8.269822 5.376450 5.224832 5.589615 6.057150 33 H 5.028006 5.671921 5.465521 2.679736 3.332822 34 H 4.752031 2.554217 4.517359 2.435547 1.977693 35 H 8.057362 2.576268 4.533478 6.083366 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185846 7.625046 5.178569 5.086249 38 H 4.370052 10.876750 8.763094 7.110867 7.027069 39 H 6.720560 12.875780 10.421627 9.388149 9.293731 40 H 7.134582 11.670618 8.200218 9.014036 8.993455 41 H 4.953980 9.391396 5.925817 6.578386 6.593974 42 H 4.884253 6.213841 2.329950 3.293160 4.059226 43 H 3.905507 6.636983 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506867 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784113 14.312974 13 C 3.585191 2.425727 1.439029 4.671430 12.095541 14 C 4.258235 3.349686 2.454887 3.765974 11.340363 15 C 4.259094 3.189735 2.854643 4.635810 12.033014 16 C 4.138302 3.715542 3.436152 5.578202 12.897507 17 C 4.757055 4.279708 4.388906 6.619112 13.693678 18 C 5.456948 4.463543 4.867933 6.859404 13.674179 19 C 5.526809 4.016913 4.465652 6.151646 12.901862 20 C 4.936436 3.326757 3.467504 5.038744 12.098827 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455291 7.935656 6.809328 2.298158 7.752018 24 C 8.845346 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431134 5.370336 26 C 11.273387 10.441012 9.440599 3.704971 4.818494 27 C 12.587595 11.656246 10.704688 4.844015 3.498975 28 C 12.977466 11.827706 10.998585 5.044045 2.586975 29 C 12.119042 10.814821 10.088296 4.204653 3.500518 30 C 10.751225 9.498051 8.739864 2.823617 4.818354 31 C 14.379803 13.175459 12.379173 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603866 14.047841 34 H 3.986478 4.119161 3.586335 5.784293 13.122802 35 H 6.247909 5.345058 5.864301 7.791808 14.362499 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188633 8.839949 7.658295 3.329761 7.685713 38 H 11.132375 10.508032 9.416608 4.059978 5.615695 39 H 13.392328 12.562964 11.561329 5.803265 3.480441 40 H 12.604997 11.152429 10.535500 4.841790 3.482103 41 H 10.143375 8.746072 8.096187 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748965 11.939041 43 H 4.000194 3.234112 2.078038 4.614612 11.875698 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982605 3.592242 2.540349 1.555753 0.000000 16 C 4.080963 3.709538 3.552691 2.554554 1.394135 17 C 4.484301 4.662789 4.679486 3.816354 2.384609 18 C 4.846727 5.426300 5.059619 4.341483 2.786105 19 C 4.738312 5.332652 4.409824 3.854222 2.431255 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504812 3.566057 2.556314 3.607068 23 C 8.789601 7.190650 5.612029 4.708106 5.824181 24 C 8.969955 7.610523 5.671268 4.773333 5.745740 25 C 10.326185 9.035968 6.991594 6.140968 7.019844 26 C 11.444786 10.011482 8.103003 7.267984 8.220775 27 C 12.703127 11.331804 9.338398 8.525724 9.415215 28 C 12.949283 11.760146 9.600237 8.809931 9.569656 29 C 11.978219 10.948848 8.688748 7.912516 8.566130 30 C 10.639338 9.578971 7.349558 6.542392 7.238590 31 C 14.318978 13.167669 10.972413 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309728 3.996250 34 H 4.281674 3.495588 3.790408 2.785532 2.174619 35 H 5.599718 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903960 2.186777 2.666124 37 H 9.628327 7.918286 6.519017 5.651596 6.784242 38 H 11.430557 9.852910 8.139634 7.309688 8.353079 39 H 13.576581 12.120258 10.213681 9.408488 10.341498 40 H 12.356091 11.481274 9.143634 8.407653 8.940231 41 H 9.922862 9.026750 6.719889 5.935845 6.508860 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664217 6.081242 5.487402 4.281286 23 C 6.429531 7.627057 8.221838 7.786358 6.640496 24 C 6.543467 7.632151 7.996570 7.391336 6.289054 25 C 7.848109 8.849337 9.095727 8.427536 7.403942 26 C 8.959148 9.998042 10.338806 9.741036 8.707601 27 C 10.183637 11.160520 11.411588 10.768231 9.791985 28 C 10.425165 11.300905 11.382491 10.643281 9.750252 29 C 9.494056 10.304614 10.271430 9.460021 8.610632 30 C 8.171567 9.038190 9.071774 8.280080 7.361719 31 C 11.783887 12.612334 12.633524 11.873570 11.033576 32 H 4.727991 4.846749 5.039873 5.007645 4.812170 33 H 4.037113 5.143733 6.065548 6.028658 5.070153 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285796 8.490899 9.164004 8.798382 7.666065 38 H 8.994946 10.102128 10.580216 10.072899 8.995712 39 H 11.058369 12.059887 12.371527 11.771285 10.783234 40 H 9.913320 10.626449 10.454257 9.577046 8.820387 41 H 7.513266 8.310561 8.230688 7.364848 6.487237 42 H 4.061063 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716508 3.012221 2.499928 1.397113 27 C 7.201069 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810360 9.939827 11.272997 33 H 4.633325 5.291258 6.670202 7.267158 8.716178 34 H 3.878533 4.599699 6.240139 6.583228 7.950673 35 H 6.010100 7.079272 9.170697 8.914641 9.955213 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819434 3.473712 1.077452 2.232064 2.933633 38 H 6.184180 4.827424 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902659 4.610815 3.394535 41 H 4.465571 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865848 6.051875 5.870071 7.065287 43 H 2.813236 3.526821 5.232942 5.433392 6.755128 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840616 11.518277 33 H 9.578649 10.929141 11.474809 10.773128 9.402136 34 H 8.946375 10.225463 10.606842 9.789130 8.447535 35 H 11.194562 12.223396 12.142960 11.015374 9.868596 36 H 6.234875 7.305224 7.293867 6.206407 4.909552 37 H 2.874555 4.204855 5.250216 5.291671 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260666 9.410592 9.524251 8.513309 7.227977 43 H 7.753550 9.007574 9.373749 8.572756 7.247287 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894428 4.154526 0.000000 34 H 11.991974 5.008645 3.572869 0.000000 35 H 13.351928 5.625598 7.021261 4.248734 0.000000 36 H 8.610157 6.653138 5.401912 4.511808 5.828154 37 H 6.580272 10.666582 7.292627 6.987957 10.097962 38 H 4.566924 12.444694 9.315180 8.853389 11.462950 39 H 2.665387 14.558791 11.651965 11.032037 13.184479 40 H 2.667073 13.164981 11.392955 10.308044 11.141460 41 H 4.583014 10.754241 8.960350 7.902983 9.013953 42 H 10.847430 4.578904 3.826683 4.525830 6.122992 43 H 10.749842 5.144614 2.779310 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585783 2.201808 0.000000 39 H 8.302171 4.645019 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103897 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020534 8.426220 10.337893 8.855464 43 H 3.372047 6.051966 7.701655 9.822269 9.108611 41 42 43 41 H 0.000000 42 H 6.496023 0.000000 43 H 6.740265 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827288065 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475370446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1963 732. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 2 cycles NFock= 2 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 -0.000001072 -0.000000199 -0.000000579 2 9 -0.000001837 0.000002693 0.000000638 3 9 0.000000740 -0.000000125 0.000000210 4 8 -0.000001585 0.000000053 -0.000000579 5 1 -0.000001667 0.000000671 -0.000000330 6 7 -0.000002453 -0.000000348 -0.000001125 7 7 -0.000000941 -0.000000519 -0.000000758 8 7 -0.000001234 -0.000000714 -0.000000825 9 7 0.000000671 -0.000000238 0.000000047 10 7 0.000003688 -0.000000744 0.000001106 11 6 -0.000001682 -0.000000340 -0.000000808 12 6 -0.000002173 -0.000000644 -0.000001215 13 6 -0.000000705 -0.000000859 -0.000000638 14 6 -0.000000743 -0.000000062 -0.000000222 15 6 -0.000000575 0.000000912 0.000000109 16 6 -0.000001237 0.000001371 0.000000255 17 6 -0.000001158 0.000002007 0.000000562 18 6 -0.000000298 0.000002121 0.000000926 19 6 0.000000488 0.000001310 0.000000973 20 6 0.000000326 0.000000786 0.000000555 21 6 0.000000011 -0.000000145 -0.000000084 22 6 -0.000000044 -0.000000204 -0.000000266 23 6 -0.000000495 -0.000000372 -0.000000380 24 6 0.000000361 -0.000000413 0.000000155 25 6 0.000001115 -0.000000443 0.000000208 26 6 0.000000908 -0.000000571 0.000000023 27 6 0.000001562 -0.000000675 0.000000273 28 6 0.000002445 -0.000000586 0.000000677 29 6 0.000002677 -0.000000482 0.000000807 30 6 0.000002008 -0.000000432 0.000000598 31 6 0.000003157 -0.000000717 0.000000829 32 1 -0.000001657 -0.000000218 -0.000000755 33 1 -0.000002568 -0.000000628 -0.000001334 34 1 -0.000001926 0.000001401 -0.000000052 35 1 -0.000000246 0.000002651 0.000001237 36 1 0.000000698 -0.000000229 0.000000173 37 1 -0.000000836 -0.000000444 -0.000000517 38 1 0.000000222 -0.000000646 -0.000000235 39 1 0.000001399 -0.000000778 0.000000163 40 1 0.000003361 -0.000000441 0.000001100 41 1 0.000002166 -0.000000290 0.000000699 42 1 -0.000000002 -0.000001092 -0.000000562 43 1 -0.000000868 -0.000001376 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000030 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 33 DE= 1.00D-11 DEPred=-1.25D-12 R=-7.99D+00 Trust test=-7.99D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00084 0.00328 0.00500 0.00607 0.01022 Eigenvalues --- 0.01166 0.01344 0.01522 0.01625 0.01840 Eigenvalues --- 0.01876 0.01901 0.01960 0.02088 0.02119 Eigenvalues --- 0.02124 0.02176 0.02183 0.02188 0.02223 Eigenvalues --- 0.02225 0.02232 0.02253 0.02257 0.02272 Eigenvalues --- 0.02292 0.02374 0.02481 0.02497 0.02500 Eigenvalues --- 0.02643 0.03579 0.04665 0.05335 0.05513 Eigenvalues --- 0.05776 0.06344 0.06451 0.07185 0.07446 Eigenvalues --- 0.07952 0.08351 0.09178 0.11957 0.12759 Eigenvalues --- 0.14720 0.15787 0.15909 0.15967 0.15994 Eigenvalues --- 0.16003 0.16008 0.16013 0.16067 0.16098 Eigenvalues --- 0.16125 0.16554 0.19724 0.21942 0.22183 Eigenvalues --- 0.22944 0.23020 0.23103 0.23649 0.23793 Eigenvalues --- 0.23910 0.24286 0.24489 0.24906 0.25042 Eigenvalues --- 0.25108 0.25617 0.25672 0.25846 0.26232 Eigenvalues --- 0.28414 0.28659 0.32784 0.33949 0.34689 Eigenvalues --- 0.34924 0.35459 0.35519 0.35787 0.35843 Eigenvalues --- 0.35876 0.35918 0.35960 0.36104 0.36273 Eigenvalues --- 0.36340 0.36493 0.36814 0.38232 0.40642 Eigenvalues --- 0.41140 0.41451 0.42270 0.42438 0.42966 Eigenvalues --- 0.43827 0.45403 0.45753 0.46220 0.46711 Eigenvalues --- 0.47013 0.47253 0.47436 0.48850 0.49814 Eigenvalues --- 0.50084 0.52034 0.52278 0.52576 0.53246 Eigenvalues --- 0.54220 0.54936 0.56295 0.56811 0.57825 Eigenvalues --- 0.60567 0.67917 1.28857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.67055541D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.36298335D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07940 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 0.00000 0.00000 -0.76899 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 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0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00571 -0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 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0.00000 -0.00007 -0.00007 0.06406 D82 -3.07640 -0.00000 0.00000 -0.00007 -0.00007 -3.07647 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.962397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233597 5.343780 7.762175 2 9 0 -0.194417 7.364119 1.412236 3 9 0 2.991331 10.101036 4.849268 4 8 0 2.755411 5.899211 5.089576 5 1 0 1.812213 5.708043 5.018237 6 7 0 4.877954 6.224344 1.533466 7 7 0 4.822010 8.232293 2.564645 8 7 0 4.703354 7.230581 3.463958 9 7 0 1.900434 7.716657 8.766762 10 7 0 -0.131186 9.169929 15.925969 11 6 0 4.927747 7.576529 1.427343 12 6 0 4.727067 6.045550 2.830282 13 6 0 4.437396 7.514132 4.849479 14 6 0 2.941745 7.292272 5.172583 15 6 0 2.057495 8.057047 4.146138 16 6 0 1.276720 7.346021 3.235950 17 6 0 0.554437 8.056546 2.294874 18 6 0 0.537330 9.448197 2.270990 19 6 0 1.343622 10.155221 3.146613 20 6 0 2.095419 9.442809 4.036932 21 6 0 2.587100 7.820920 6.500033 22 6 0 2.230962 7.104865 7.620930 23 6 0 1.795357 5.502574 9.373660 24 6 0 1.660201 6.847936 9.749145 25 6 0 1.278791 7.323852 11.084019 26 6 0 1.083333 6.438388 12.146880 27 6 0 0.720612 6.909103 13.394976 28 6 0 0.549302 8.281628 13.593525 29 6 0 0.744425 9.176119 12.536736 30 6 0 1.106568 8.695393 11.293549 31 6 0 0.173837 8.771807 14.881144 32 1 0 5.052043 8.090990 0.488996 33 1 0 4.635095 5.108522 3.351009 34 1 0 1.258586 6.267392 3.203882 35 1 0 -0.148994 9.934263 1.583848 36 1 0 2.595202 8.894973 6.619389 37 1 0 1.646589 4.628497 9.985837 38 1 0 1.216208 5.374974 12.012037 39 1 0 0.570945 6.221912 14.214339 40 1 0 0.611149 10.236061 12.695280 41 1 0 1.259050 9.376337 10.469695 42 1 0 4.715616 8.544827 5.032917 43 1 0 5.023346 6.850353 5.481697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092162 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799902 4.446616 4.551622 0.965017 0.000000 6 N 6.823844 5.200263 5.438992 4.154133 4.670007 7 N 6.485192 5.219800 3.473196 4.011157 4.631504 8 N 5.304186 5.311832 3.617958 2.865251 3.618370 9 N 2.598218 7.655178 4.714030 4.189964 4.253676 10 N 9.320898 14.625778 11.546011 11.681501 11.607760 11 C 7.236969 5.126588 4.672517 4.576504 5.108063 12 C 5.570767 5.288713 4.851397 3.002207 3.660249 13 C 4.248642 5.769822 2.963643 2.344076 3.190928 14 C 3.317241 4.897028 2.827746 1.407916 1.951781 15 C 4.524219 3.609083 2.354640 2.456302 2.517646 16 C 5.040963 2.343182 3.623920 2.777718 2.479168 17 C 6.330092 1.348810 4.079622 4.160377 3.809747 18 C 7.062343 2.369872 3.618818 5.045752 4.812634 19 C 6.726473 3.628206 2.370003 4.886908 4.847674 20 C 5.540629 4.056271 1.376884 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694517 22 C 1.766743 6.670649 4.151784 2.852438 2.983367 23 C 1.677544 8.414798 6.560970 4.408220 4.360300 24 C 2.557209 8.556291 6.030204 4.879667 4.868671 25 C 3.983338 9.783422 7.036878 6.335879 6.299928 26 C 4.663358 10.849987 8.385141 7.272696 7.202932 27 C 6.038858 12.026237 9.400730 8.610456 8.532520 28 C 6.743326 12.238413 9.259361 9.102746 9.041784 29 C 6.300864 11.310140 8.062334 8.381073 8.348387 30 C 4.997410 10.055109 6.859805 7.001900 6.985825 31 C 8.165396 13.547276 10.504458 10.525737 10.456953 32 H 8.269821 5.376435 5.224825 5.589611 6.057141 33 H 5.028015 5.671927 5.465523 2.679742 3.332827 34 H 4.752025 2.554217 4.517359 2.435546 1.977690 35 H 8.057357 2.576268 4.533478 6.083366 5.788117 36 H 3.748025 6.102453 2.178264 3.367578 3.651477 37 H 2.408501 9.185835 7.625047 5.178568 5.086246 38 H 4.370054 10.876688 8.763103 7.110867 7.027047 39 H 6.720561 12.875724 10.421632 9.388149 9.293714 40 H 7.134583 11.670650 8.200207 9.014037 8.993470 41 H 4.953980 9.391441 5.925807 6.578388 6.593995 42 H 4.884258 6.213842 2.329951 3.293160 4.059226 43 H 3.905515 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017671 0.000000 10 N 15.521344 14.280697 13.506871 7.582461 0.000000 11 C 1.357257 1.317066 2.077940 7.940487 15.438325 12 C 1.317751 2.204864 1.344026 6.784117 14.312979 13 C 3.585190 2.425727 1.439029 4.671434 12.095546 14 C 4.258233 3.349683 2.454887 3.765974 11.340363 15 C 4.259090 3.189729 2.854643 4.635807 12.033007 16 C 4.138297 3.715536 3.436152 5.578197 12.897497 17 C 4.757048 4.279700 4.388905 6.619106 13.693664 18 C 5.456940 4.463534 4.867931 6.859399 13.674166 19 C 5.526803 4.016904 4.465650 6.151643 12.901852 20 C 4.936432 3.326751 3.467503 5.038741 12.098819 21 C 5.697707 4.544374 3.747637 2.370747 9.902382 22 C 6.696201 5.792292 4.838279 1.340324 8.877945 23 C 8.455294 7.935659 6.809334 2.298158 7.752020 24 C 8.845349 7.970604 6.993624 1.333216 6.837680 25 C 10.265279 9.271429 8.354739 2.431134 5.370337 26 C 11.273399 10.441027 9.440618 3.704973 4.818494 27 C 12.587606 11.656259 10.704705 4.844016 3.498974 28 C 12.977468 11.827708 10.998590 5.044045 2.586974 29 C 12.119035 10.814810 10.088288 4.204651 3.500519 30 C 10.751217 9.498039 8.739854 2.823615 4.818354 31 C 14.379805 13.175459 12.379178 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865336 16.319623 33 H 2.146509 3.226648 2.126159 6.603872 14.047850 34 H 3.986474 4.119157 3.586335 5.784287 13.122792 35 H 6.247900 5.345048 5.864298 7.791803 14.362484 36 H 6.181410 4.673197 4.143821 2.546045 9.701609 37 H 9.188635 8.839951 7.658300 3.329761 7.685718 38 H 11.132397 10.508058 9.416640 4.059981 5.615694 39 H 13.392344 12.562984 11.561354 5.803266 3.480441 40 H 12.604983 11.152408 10.535481 4.841787 3.482104 41 H 10.143359 8.746047 8.096163 2.462903 5.634384 42 H 4.202042 2.490254 2.046712 4.748970 11.939046 43 H 4.000195 3.234113 2.078037 4.614620 11.875708 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248744 3.198133 1.546153 0.000000 15 C 3.982599 3.592243 2.540350 1.555754 0.000000 16 C 4.080955 3.709540 3.552691 2.554554 1.394135 17 C 4.484290 4.662789 4.679486 3.816354 2.384609 18 C 4.846715 5.426298 5.059618 4.341483 2.786105 19 C 4.738301 5.332650 4.409824 3.854222 2.431254 20 C 4.279607 4.463512 3.140841 2.575030 1.390575 21 C 5.592007 4.604179 2.498408 1.472198 2.424265 22 C 6.771679 5.504816 3.566061 2.556314 3.607066 23 C 8.789603 7.190656 5.612036 4.708107 5.824177 24 C 8.969955 7.610529 5.671275 4.773334 5.745736 25 C 10.326186 9.035974 6.991600 6.140968 7.019840 26 C 11.444797 10.011499 8.103026 7.267988 8.220762 27 C 12.703137 11.331821 9.338418 8.525726 9.415203 28 C 12.949283 11.760151 9.600243 8.809931 9.569650 29 C 11.978209 10.948842 8.688738 7.912513 8.566132 30 C 10.639328 9.578965 7.349546 6.542389 7.238594 31 C 14.318977 13.167674 10.972419 10.203259 10.922426 32 H 1.077318 3.125869 4.441213 5.198778 4.726855 33 H 3.142801 1.075935 2.841031 3.309732 3.996255 34 H 4.281667 3.495590 3.790407 2.785532 2.174619 35 H 5.599706 6.360162 6.128324 5.423265 3.867539 36 H 5.842637 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918291 6.519023 5.651596 6.784238 38 H 11.430578 9.852939 8.139673 7.309695 8.353062 39 H 13.576597 12.120281 10.213710 9.408492 10.341481 40 H 12.356073 11.481261 9.143613 8.407649 8.940238 41 H 9.922842 9.026733 6.719860 5.935840 6.508872 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494084 5.664213 6.081238 5.487399 4.281284 23 C 6.429523 7.627048 8.221831 7.786353 6.640493 24 C 6.543459 7.632143 7.996562 7.391331 6.289050 25 C 7.848101 8.849327 9.095718 8.427530 7.403937 26 C 8.959123 9.998009 10.338776 9.741017 8.707590 27 C 10.183613 11.160488 11.411558 10.768211 9.791974 28 C 10.425155 11.300894 11.382479 10.643273 9.750245 29 C 9.494063 10.304624 10.271440 9.460026 8.610632 30 C 8.171577 9.038204 9.071788 8.280088 7.361722 31 C 11.783877 12.612321 12.633512 11.873560 11.033569 32 H 4.727980 4.846734 5.039856 5.007631 4.812160 33 H 4.037119 5.143737 6.065551 6.028661 5.070156 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361033 36 H 3.947823 4.854802 4.842465 3.900621 2.686818 37 H 7.285789 8.490890 9.163996 8.798377 7.666062 38 H 8.994909 10.102080 10.580171 10.072870 8.995698 39 H 11.058335 12.059842 12.371485 11.771257 10.783219 40 H 9.913337 10.626474 10.454282 9.577061 8.820391 41 H 7.513293 8.310597 8.230724 7.364872 6.487247 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396166 5.619776 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218351 1.403301 0.000000 25 C 4.792877 3.598273 2.551318 1.467603 0.000000 26 C 6.004964 4.716510 3.012221 2.499928 1.397113 27 C 7.201071 5.971523 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455525 5.537602 4.960286 3.745630 2.413882 30 C 5.092590 4.157183 3.788733 2.470788 1.398102 31 C 8.773314 7.727947 6.606784 5.678729 4.211372 32 H 6.502419 7.732750 9.810360 9.939826 11.272996 33 H 4.633330 5.291264 6.670211 7.267166 8.716187 34 H 3.878532 4.599695 6.240131 6.583220 7.950665 35 H 6.010100 7.079268 9.170689 8.914633 9.955203 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933635 38 H 6.184187 4.827428 2.704205 2.736316 2.159458 39 H 8.132172 6.856260 5.044681 4.638571 3.393261 40 H 6.936741 6.178771 5.902661 4.610815 3.394535 41 H 4.465563 3.770896 4.061399 2.659498 2.142540 42 H 2.684595 3.865851 6.051881 5.870077 7.065294 43 H 2.813237 3.526826 5.232953 5.433403 6.755139 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413045 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428009 2.446484 3.707649 32 H 12.425298 13.664643 13.857839 12.840605 11.518266 33 H 9.578670 10.929160 11.474818 10.773126 9.402133 34 H 8.946349 10.225439 10.606833 9.789138 8.447545 35 H 11.194526 12.223361 12.142947 11.015386 9.868613 36 H 6.234879 7.305227 7.293865 6.206402 4.909546 37 H 2.874556 4.204857 5.250221 5.291677 4.305970 38 H 1.080133 2.124073 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866008 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385327 2.139529 1.079662 42 H 8.260693 9.410615 9.524256 8.513295 7.227960 43 H 7.753586 9.007605 9.373760 8.572744 7.247272 31 32 33 34 35 31 C 0.000000 32 H 15.211651 0.000000 33 H 12.894436 4.154526 0.000000 34 H 11.991965 5.008636 3.572876 0.000000 35 H 13.351913 5.625579 7.021264 4.248734 0.000000 36 H 8.610155 6.653133 5.401915 4.511808 5.828156 37 H 6.580277 10.666581 7.292635 6.987949 10.097954 38 H 4.566923 12.444711 9.315212 8.853349 11.462897 39 H 2.665387 14.558803 11.651991 11.032002 13.184429 40 H 2.667073 13.164963 11.392946 10.308062 11.141491 41 H 4.583014 10.754221 8.960336 7.903011 9.013997 42 H 10.847435 4.578905 3.826682 4.525830 6.122993 43 H 10.749852 5.144616 2.779307 4.438660 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585792 2.201804 0.000000 39 H 8.302177 4.645020 2.446182 0.000000 40 H 6.530807 6.313318 4.946017 4.292149 0.000000 41 H 4.103885 4.788140 4.288538 4.944314 2.472272 42 H 2.671264 7.020540 8.426264 10.337927 8.855435 43 H 3.372046 6.051975 7.701712 9.822314 9.108583 41 42 43 41 H 0.000000 42 H 6.495984 0.000000 43 H 6.740226 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0830200906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0478283197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000060 -0.000034 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2854 2707. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2459 1714. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 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 -0.000001116 -0.000000212 -0.000000567 2 9 -0.000001764 0.000002733 0.000000664 3 9 0.000000965 -0.000000013 0.000000410 4 8 -0.000001427 0.000000068 -0.000000561 5 1 -0.000001830 0.000000651 -0.000000302 6 7 -0.000002208 -0.000000313 -0.000001353 7 7 -0.000001044 -0.000000673 -0.000000500 8 7 -0.000001181 -0.000000851 -0.000001067 9 7 0.000000642 -0.000000177 0.000000059 10 7 0.000003758 -0.000000796 0.000000961 11 6 -0.000001739 -0.000000373 -0.000000930 12 6 -0.000002407 -0.000000301 -0.000000802 13 6 -0.000000695 -0.000000883 -0.000000619 14 6 -0.000000755 -0.000000022 -0.000000296 15 6 -0.000000517 0.000000441 0.000000177 16 6 -0.000001295 0.000001466 0.000000096 17 6 -0.000001065 0.000002316 0.000000706 18 6 -0.000000255 0.000001952 0.000001006 19 6 0.000000174 0.000001176 0.000000645 20 6 0.000000256 0.000000876 0.000000450 21 6 0.000000120 -0.000000253 -0.000000410 22 6 -0.000000080 -0.000000342 0.000000182 23 6 -0.000000462 -0.000000446 -0.000000503 24 6 0.000000389 -0.000000353 0.000000002 25 6 0.000001152 -0.000000353 0.000000141 26 6 0.000000893 -0.000000651 0.000000130 27 6 0.000001592 -0.000000576 0.000000301 28 6 0.000002522 -0.000000741 0.000000513 29 6 0.000002625 -0.000000483 0.000000864 30 6 0.000002011 -0.000000407 0.000000510 31 6 0.000003010 -0.000000592 0.000001135 32 1 -0.000001637 -0.000000220 -0.000000809 33 1 -0.000002623 -0.000000678 -0.000001334 34 1 -0.000001959 0.000001447 -0.000000035 35 1 -0.000000212 0.000002647 0.000001293 36 1 0.000000671 -0.000000062 0.000000223 37 1 -0.000000848 -0.000000435 -0.000000522 38 1 0.000000262 -0.000000669 -0.000000262 39 1 0.000001425 -0.000000780 0.000000177 40 1 0.000003331 -0.000000420 0.000001099 41 1 0.000002132 -0.000000295 0.000000686 42 1 0.000000024 -0.000001027 -0.000000540 43 1 -0.000000836 -0.000001375 -0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003758 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000064 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 34 DE= -6.82D-12 DEPred=-7.96D-12 R= 8.57D-01 Trust test= 8.57D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00084 0.00348 0.00516 0.00610 0.01002 Eigenvalues --- 0.01171 0.01345 0.01513 0.01624 0.01840 Eigenvalues --- 0.01876 0.01889 0.01973 0.02081 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02251 0.02255 0.02263 Eigenvalues --- 0.02285 0.02373 0.02480 0.02492 0.02500 Eigenvalues --- 0.02642 0.03574 0.04659 0.05333 0.05506 Eigenvalues --- 0.05712 0.06351 0.06500 0.07180 0.07390 Eigenvalues --- 0.07945 0.08346 0.09165 0.11903 0.12745 Eigenvalues --- 0.14428 0.15778 0.15900 0.15967 0.15990 Eigenvalues --- 0.16004 0.16007 0.16012 0.16063 0.16096 Eigenvalues --- 0.16125 0.16553 0.19820 0.21895 0.22157 Eigenvalues --- 0.22915 0.23014 0.23079 0.23655 0.23806 Eigenvalues --- 0.23882 0.24280 0.24472 0.24897 0.25036 Eigenvalues --- 0.25109 0.25602 0.25680 0.25845 0.26230 Eigenvalues --- 0.28417 0.28643 0.32771 0.33845 0.34731 Eigenvalues --- 0.34922 0.35438 0.35523 0.35780 0.35842 Eigenvalues --- 0.35876 0.35917 0.35961 0.36101 0.36278 Eigenvalues --- 0.36335 0.36477 0.36788 0.38416 0.40629 Eigenvalues --- 0.41097 0.41504 0.42219 0.42447 0.42966 Eigenvalues --- 0.43932 0.45384 0.45701 0.46219 0.46698 Eigenvalues --- 0.47045 0.47249 0.47451 0.48786 0.49788 Eigenvalues --- 0.50081 0.51886 0.52234 0.52538 0.53265 Eigenvalues --- 0.54173 0.54966 0.55980 0.56757 0.57699 Eigenvalues --- 0.60489 0.67832 1.28867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.20572001D-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: 0.33901 0.66099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 -0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 -0.00000 0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 -0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 -0.00000 0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 -0.00000 0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 -0.00000 0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 0.00000 2.62781 R25 2.61313 -0.00000 -0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R28 2.61623 -0.00000 -0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 -0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 -0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 -0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 -0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 -0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 -0.00000 0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 -0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 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0.07878 D59 3.13608 -0.00000 -0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 -0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 -0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 -0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 -0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 -0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 0.00000 -0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 -0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 -0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 -0.00000 0.00000 -0.00000 3.13377 D77 -3.13291 0.00000 0.00000 -0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08793 0.00000 0.00004 0.00000 0.00004 -3.08789 D80 0.05472 0.00000 0.00004 -0.00000 0.00004 0.05477 D81 0.06406 0.00000 0.00004 -0.00000 0.00004 0.06410 D82 -3.07647 0.00000 0.00004 -0.00000 0.00004 -3.07643 D83 -3.13843 -0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 -0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 -0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 -0.00000 0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 -0.00000 0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.905381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233580 5.343780 7.762172 2 9 0 -0.194411 7.364141 1.412222 3 9 0 2.991339 10.101034 4.849271 4 8 0 2.755395 5.899211 5.089573 5 1 0 1.812196 5.708048 5.018233 6 7 0 4.877959 6.224334 1.533472 7 7 0 4.822022 8.232283 2.564652 8 7 0 4.703352 7.230571 3.463963 9 7 0 1.900428 7.716657 8.766761 10 7 0 -0.131171 9.169926 15.925975 11 6 0 4.927763 7.576518 1.427350 12 6 0 4.727059 6.045540 2.830287 13 6 0 4.437390 7.514123 4.849484 14 6 0 2.941737 7.292270 5.172581 15 6 0 2.057495 8.057052 4.146134 16 6 0 1.276719 7.346031 3.235941 17 6 0 0.554444 8.056562 2.294865 18 6 0 0.537342 9.448213 2.270983 19 6 0 1.343635 10.155231 3.146611 20 6 0 2.095427 9.442813 4.036931 21 6 0 2.587091 7.820919 6.500031 22 6 0 2.230952 7.104865 7.620928 23 6 0 1.795345 5.502574 9.373658 24 6 0 1.660194 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083380 6.438391 12.146892 27 6 0 0.720664 6.909105 13.394989 28 6 0 0.549308 8.281626 13.593528 29 6 0 0.744381 9.176114 12.536728 30 6 0 1.106521 8.695389 11.293539 31 6 0 0.173848 8.771805 14.881149 32 1 0 5.052071 8.090980 0.489005 33 1 0 4.635074 5.108512 3.351012 34 1 0 1.258579 6.267402 3.203872 35 1 0 -0.148977 9.934284 1.583841 36 1 0 2.595196 8.894972 6.619388 37 1 0 1.646572 4.628498 9.985834 38 1 0 1.216295 5.374981 12.012056 39 1 0 0.571036 6.221917 14.214362 40 1 0 0.611070 10.236052 12.695263 41 1 0 1.258966 9.376331 10.469676 42 1 0 4.715615 8.544817 5.032923 43 1 0 5.023334 6.850341 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092169 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799903 4.446620 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154135 4.670013 7 N 6.485191 5.219805 3.473200 4.011159 4.631509 8 N 5.304182 5.311832 3.617959 2.865251 3.618372 9 N 2.598218 7.655186 4.714029 4.189964 4.253676 10 N 9.320897 14.625795 11.546013 11.681501 11.607761 11 C 7.236968 5.126597 4.672522 4.576507 5.108070 12 C 5.570762 5.288712 4.851397 3.002206 3.660251 13 C 4.248637 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951780 15 C 4.524222 3.609083 2.354640 2.456302 2.517648 16 C 5.040968 2.343182 3.623920 2.777719 2.479171 17 C 6.330098 1.348810 4.079622 4.160378 3.809750 18 C 7.062347 2.369872 3.618818 5.045753 4.812637 19 C 6.726475 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694516 22 C 1.766743 6.670655 4.151783 2.852438 2.983367 23 C 1.677543 8.414810 6.560969 4.408220 4.360301 24 C 2.557209 8.556302 6.030203 4.879667 4.868672 25 C 3.983338 9.783435 7.036878 6.335878 6.299929 26 C 4.663358 10.850019 8.385138 7.272696 7.202940 27 C 6.038857 12.026269 9.400728 8.610457 8.532527 28 C 6.743325 12.238428 9.259363 9.102746 9.041785 29 C 6.300863 11.310137 8.062338 8.381073 8.348381 30 C 4.997409 10.055102 6.859808 7.001899 6.985818 31 C 8.165395 13.547292 10.504460 10.525737 10.456954 32 H 8.269822 5.376448 5.224831 5.589615 6.057150 33 H 5.028007 5.671922 5.465521 2.679737 3.332824 34 H 4.752031 2.554217 4.517358 2.435547 1.977694 35 H 8.057362 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408502 9.185847 7.625047 5.178569 5.086248 38 H 4.370053 10.876734 8.763096 7.110867 7.027061 39 H 6.720561 12.875767 10.421629 9.388149 9.293725 40 H 7.134582 11.670634 8.200214 9.014037 8.993460 41 H 4.953980 9.391416 5.925814 6.578387 6.593981 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905508 6.636983 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521342 14.280695 13.506867 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784114 14.312974 13 C 3.585191 2.425727 1.439029 4.671430 12.095540 14 C 4.258235 3.349685 2.454887 3.765974 11.340363 15 C 4.259094 3.189734 2.854643 4.635810 12.033013 16 C 4.138301 3.715541 3.436151 5.578203 12.897508 17 C 4.757054 4.279707 4.388905 6.619113 13.693678 18 C 5.456948 4.463542 4.867933 6.859404 13.674179 19 C 5.526809 4.016912 4.465652 6.151646 12.901861 20 C 4.936436 3.326757 3.467504 5.038744 12.098826 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935656 6.809329 2.298158 7.752019 24 C 8.845347 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431134 5.370337 26 C 11.273391 10.441016 9.440604 3.704972 4.818494 27 C 12.587598 11.656249 10.704692 4.844015 3.498975 28 C 12.977466 11.827706 10.998585 5.044045 2.586975 29 C 12.119039 10.814817 10.088292 4.204653 3.500518 30 C 10.751222 9.498046 8.739859 2.823616 4.818354 31 C 14.379803 13.175458 12.379173 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226648 2.126159 6.603866 14.047842 34 H 3.986478 4.119160 3.586335 5.784293 13.122803 35 H 6.247908 5.345056 5.864300 7.791808 14.362499 36 H 6.181412 4.673200 4.143822 2.546044 9.701610 37 H 9.188633 8.839949 7.658295 3.329761 7.685715 38 H 11.132382 10.508039 9.416617 4.059979 5.615695 39 H 13.392332 12.562969 11.561336 5.803265 3.480441 40 H 12.604992 11.152421 10.535492 4.841789 3.482103 41 H 10.143369 8.746063 8.096178 2.462906 5.634384 42 H 4.202042 2.490253 2.046712 4.748965 11.939040 43 H 4.000194 3.234112 2.078038 4.614613 11.875698 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709539 3.552691 2.554554 1.394135 17 C 4.484300 4.662789 4.679486 3.816355 2.384609 18 C 4.846726 5.426300 5.059619 4.341483 2.786105 19 C 4.738310 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504813 3.566057 2.556314 3.607068 23 C 8.789601 7.190651 5.612030 4.708107 5.824181 24 C 8.969955 7.610524 5.671269 4.773333 5.745740 25 C 10.326185 9.035969 6.991594 6.140968 7.019844 26 C 11.444789 10.011486 8.103008 7.267985 8.220772 27 C 12.703130 11.331808 9.338403 8.525724 9.415213 28 C 12.949283 11.760146 9.600237 8.809931 9.569656 29 C 11.978216 10.948845 8.688742 7.912515 8.566133 30 C 10.639335 9.578968 7.349553 6.542391 7.238593 31 C 14.318977 13.167669 10.972413 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495588 3.790407 2.785532 2.174619 35 H 5.599717 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628327 7.918287 6.519017 5.651596 6.784242 38 H 11.430563 9.852918 8.139645 7.309690 8.353075 39 H 13.576586 12.120264 10.213688 9.408490 10.341494 40 H 12.356085 11.481268 9.143625 8.407652 8.940235 41 H 9.922855 9.026744 6.719878 5.935844 6.508866 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494089 5.664217 6.081242 5.487402 4.281286 23 C 6.429531 7.627057 8.221838 7.786358 6.640496 24 C 6.543467 7.632152 7.996570 7.391336 6.289054 25 C 7.848109 8.849337 9.095727 8.427536 7.403941 26 C 8.959143 9.998035 10.338799 9.741032 8.707598 27 C 10.183632 11.160513 11.411582 10.768226 9.791982 28 C 10.425165 11.300906 11.382491 10.643281 9.750251 29 C 9.494062 10.304622 10.271437 9.460025 8.610633 30 C 8.171574 9.038198 9.071782 8.280084 7.361721 31 C 11.783888 12.612334 12.633524 11.873569 11.033575 32 H 4.727990 4.846748 5.039871 5.007644 4.812170 33 H 4.037113 5.143733 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686817 37 H 7.285797 8.490900 9.164004 8.798382 7.666065 38 H 8.994937 10.102116 10.580203 10.072891 8.995708 39 H 11.058361 12.059876 12.371516 11.771278 10.783230 40 H 9.913329 10.626461 10.454269 9.577053 8.820390 41 H 7.513278 8.310576 8.230703 7.364858 6.487241 42 H 4.061063 5.005067 5.089440 4.185911 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502423 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291258 6.670203 7.267159 8.716179 34 H 3.878534 4.599700 6.240139 6.583228 7.950674 35 H 6.010100 7.079272 9.170697 8.914641 9.955213 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827425 2.704205 2.736314 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902660 4.610815 3.394535 41 H 4.465568 3.770899 4.061397 2.659498 2.142540 42 H 2.684594 3.865848 6.051875 5.870071 7.065288 43 H 2.813236 3.526821 5.232943 5.433393 6.755129 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664639 13.857841 12.840613 11.518274 33 H 9.578654 10.929146 11.474810 10.773126 9.402133 34 H 8.946370 10.225459 10.606843 9.789136 8.447541 35 H 11.194554 12.223388 12.142960 11.015382 9.868606 36 H 6.234876 7.305225 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260673 9.410597 9.524250 8.513302 7.227969 43 H 7.753559 9.007581 9.373750 8.572749 7.247279 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991975 5.008644 3.572870 0.000000 35 H 13.351928 5.625596 7.021262 4.248734 0.000000 36 H 8.610156 6.653137 5.401913 4.511808 5.828155 37 H 6.580274 10.666582 7.292628 6.987958 10.097963 38 H 4.566924 12.444699 9.315189 8.853379 11.462936 39 H 2.665387 14.558795 11.651972 11.032029 13.184466 40 H 2.667073 13.164976 11.392950 10.308053 11.141474 41 H 4.583014 10.754235 8.960344 7.902996 9.013971 42 H 10.847429 4.578904 3.826683 4.525830 6.122992 43 H 10.749842 5.144614 2.779309 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201806 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103893 4.788137 4.288538 4.944314 2.472272 42 H 2.671265 7.020534 8.426233 10.337902 8.855452 43 H 3.372047 6.051967 7.701671 9.822281 9.108598 41 42 43 41 H 0.000000 42 H 6.496008 0.000000 43 H 6.740249 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827166627 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475249003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000041 0.000023 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2673 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2862 536. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001088 -0.000000282 -0.000000544 2 9 -0.000001798 0.000002721 0.000000684 3 9 0.000000957 0.000000058 0.000000418 4 8 -0.000001554 0.000000086 -0.000000578 5 1 -0.000001727 0.000000649 -0.000000343 6 7 -0.000002463 -0.000000368 -0.000001158 7 7 -0.000000939 -0.000000598 -0.000000625 8 7 -0.000001287 -0.000000698 -0.000000866 9 7 0.000000627 -0.000000292 0.000000146 10 7 0.000003701 -0.000000766 0.000001048 11 6 -0.000001677 -0.000000350 -0.000000853 12 6 -0.000002158 -0.000000534 -0.000001130 13 6 -0.000000658 -0.000000879 -0.000000753 14 6 -0.000000672 -0.000000054 -0.000000362 15 6 -0.000000563 0.000000627 0.000000156 16 6 -0.000001276 0.000001390 0.000000201 17 6 -0.000001112 0.000002096 0.000000608 18 6 -0.000000277 0.000002102 0.000000971 19 6 0.000000318 0.000001327 0.000000776 20 6 0.000000160 0.000000717 0.000000384 21 6 0.000000021 -0.000000161 -0.000000085 22 6 -0.000000099 -0.000000214 -0.000000041 23 6 -0.000000494 -0.000000359 -0.000000381 24 6 0.000000449 -0.000000351 -0.000000099 25 6 0.000001113 -0.000000458 0.000000204 26 6 0.000000908 -0.000000608 0.000000062 27 6 0.000001573 -0.000000695 0.000000278 28 6 0.000002460 -0.000000629 0.000000639 29 6 0.000002672 -0.000000461 0.000000786 30 6 0.000002005 -0.000000395 0.000000567 31 6 0.000003119 -0.000000663 0.000000963 32 1 -0.000001659 -0.000000211 -0.000000768 33 1 -0.000002572 -0.000000645 -0.000001339 34 1 -0.000001920 0.000001430 -0.000000029 35 1 -0.000000203 0.000002628 0.000001277 36 1 0.000000691 -0.000000160 0.000000178 37 1 -0.000000835 -0.000000404 -0.000000554 38 1 0.000000232 -0.000000631 -0.000000233 39 1 0.000001409 -0.000000771 0.000000168 40 1 0.000003346 -0.000000430 0.000001103 41 1 0.000002153 -0.000000305 0.000000703 42 1 0.000000001 -0.000001082 -0.000000546 43 1 -0.000000882 -0.000001377 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003701 RMS 0.000001150 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 0.000000017 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 DE= -2.73D-12 DEPred=-1.91D-11 R= 1.43D-01 Trust test= 1.43D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00086 0.00329 0.00504 0.00608 0.01016 Eigenvalues --- 0.01165 0.01346 0.01520 0.01624 0.01840 Eigenvalues --- 0.01876 0.01902 0.01962 0.02085 0.02119 Eigenvalues --- 0.02124 0.02165 0.02183 0.02188 0.02224 Eigenvalues --- 0.02225 0.02231 0.02252 0.02255 0.02264 Eigenvalues --- 0.02287 0.02373 0.02481 0.02496 0.02500 Eigenvalues --- 0.02646 0.03577 0.04672 0.05337 0.05513 Eigenvalues --- 0.05766 0.06350 0.06466 0.07200 0.07434 Eigenvalues --- 0.07950 0.08350 0.09166 0.11960 0.12762 Eigenvalues --- 0.14616 0.15786 0.15905 0.15967 0.15992 Eigenvalues --- 0.16003 0.16007 0.16014 0.16069 0.16098 Eigenvalues --- 0.16127 0.16558 0.19731 0.21917 0.22176 Eigenvalues --- 0.22940 0.23018 0.23090 0.23642 0.23797 Eigenvalues --- 0.23910 0.24302 0.24503 0.24908 0.25040 Eigenvalues --- 0.25106 0.25632 0.25701 0.25847 0.26253 Eigenvalues --- 0.28431 0.28690 0.32790 0.33938 0.34722 Eigenvalues --- 0.34923 0.35436 0.35524 0.35784 0.35841 Eigenvalues --- 0.35876 0.35918 0.35961 0.36106 0.36288 Eigenvalues --- 0.36338 0.36487 0.36797 0.38430 0.40659 Eigenvalues --- 0.41174 0.41503 0.42401 0.42462 0.42967 Eigenvalues --- 0.43898 0.45405 0.45812 0.46226 0.46698 Eigenvalues --- 0.47036 0.47244 0.47458 0.48779 0.49808 Eigenvalues --- 0.50016 0.52126 0.52258 0.52536 0.53293 Eigenvalues --- 0.54127 0.54948 0.55953 0.56780 0.57714 Eigenvalues --- 0.60498 0.67827 1.28888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.53747198D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.55976924D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 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2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 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0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 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0.00000 0.00000 0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08789 0.00000 0.00000 0.00000 0.00000 -3.08789 D80 0.05477 0.00000 0.00000 0.00000 0.00000 0.05477 D81 0.06410 0.00000 0.00000 0.00000 0.00000 0.06411 D82 -3.07643 0.00000 0.00000 0.00000 0.00000 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.346953D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233580 5.343780 7.762172 2 9 0 -0.194413 7.364143 1.412225 3 9 0 2.991342 10.101034 4.849271 4 8 0 2.755395 5.899210 5.089573 5 1 0 1.812196 5.708048 5.018233 6 7 0 4.877958 6.224333 1.533471 7 7 0 4.822022 8.232282 2.564651 8 7 0 4.703352 7.230569 3.463962 9 7 0 1.900429 7.716658 8.766761 10 7 0 -0.131174 9.169926 15.925974 11 6 0 4.927762 7.576518 1.427349 12 6 0 4.727058 6.045539 2.830286 13 6 0 4.437391 7.514121 4.849483 14 6 0 2.941738 7.292270 5.172581 15 6 0 2.057496 8.057052 4.146135 16 6 0 1.276719 7.346032 3.235943 17 6 0 0.554443 8.056564 2.294867 18 6 0 0.537342 9.448215 2.270986 19 6 0 1.343637 10.155232 3.146613 20 6 0 2.095429 9.442813 4.036931 21 6 0 2.587093 7.820919 6.500031 22 6 0 2.230953 7.104865 7.620928 23 6 0 1.795344 5.502574 9.373657 24 6 0 1.660195 6.847936 9.749144 25 6 0 1.278789 7.323853 11.084019 26 6 0 1.083384 6.438391 12.146893 27 6 0 0.720667 6.909105 13.394990 28 6 0 0.549307 8.281626 13.593527 29 6 0 0.744377 9.176113 12.536726 30 6 0 1.106517 8.695389 11.293538 31 6 0 0.173846 8.771805 14.881148 32 1 0 5.052069 8.090979 0.489004 33 1 0 4.635073 5.108511 3.351011 34 1 0 1.258578 6.267403 3.203873 35 1 0 -0.148977 9.934286 1.583844 36 1 0 2.595199 8.894972 6.619388 37 1 0 1.646570 4.628499 9.985834 38 1 0 1.216302 5.374982 12.012058 39 1 0 0.571041 6.221918 14.214363 40 1 0 0.611062 10.236052 12.695261 41 1 0 1.258959 9.376330 10.469674 42 1 0 4.715617 8.544815 5.032922 43 1 0 5.023336 6.850339 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823843 5.200270 5.438995 4.154135 4.670012 7 N 6.485191 5.219806 3.473199 4.011159 4.631509 8 N 5.304183 5.311833 3.617959 2.865251 3.618371 9 N 2.598218 7.655184 4.714029 4.189964 4.253676 10 N 9.320897 14.625791 11.546013 11.681501 11.607760 11 C 7.236969 5.126598 4.672521 4.576507 5.108070 12 C 5.570763 5.288713 4.851397 3.002206 3.660250 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354640 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479171 17 C 6.330096 1.348810 4.079622 4.160378 3.809750 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670654 4.151783 2.852438 2.983367 23 C 1.677543 8.414807 6.560969 4.408220 4.360301 24 C 2.557209 8.556299 6.030203 4.879667 4.868672 25 C 3.983338 9.783432 7.036878 6.335878 6.299929 26 C 4.663357 10.850017 8.385138 7.272696 7.202941 27 C 6.038857 12.026267 9.400728 8.610457 8.532528 28 C 6.743325 12.238424 9.259363 9.102746 9.041784 29 C 6.300863 11.310132 8.062338 8.381073 8.348380 30 C 4.997409 10.055097 6.859809 7.001899 6.985817 31 C 8.165395 13.547288 10.504460 10.525737 10.456954 32 H 8.269823 5.376449 5.224830 5.589615 6.057149 33 H 5.028008 5.671922 5.465521 2.679737 3.332823 34 H 4.752030 2.554217 4.517359 2.435547 1.977694 35 H 8.057361 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185844 7.625047 5.178569 5.086248 38 H 4.370053 10.876734 8.763096 7.110867 7.027062 39 H 6.720560 12.875766 10.421629 9.388149 9.293725 40 H 7.134582 11.670628 8.200215 9.014037 8.993459 41 H 4.953980 9.391409 5.925815 6.578387 6.593980 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258235 3.349685 2.454887 3.765974 11.340363 15 C 4.259094 3.189734 2.854643 4.635809 12.033012 16 C 4.138302 3.715541 3.436152 5.578201 12.897506 17 C 4.757055 4.279707 4.388906 6.619111 13.693675 18 C 5.456948 4.463543 4.867934 6.859402 13.674175 19 C 5.526809 4.016912 4.465652 6.151645 12.901859 20 C 4.936436 3.326757 3.467504 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265278 9.271428 8.354735 2.431134 5.370337 26 C 11.273391 10.441016 9.440604 3.704972 4.818494 27 C 12.587598 11.656249 10.704692 4.844015 3.498975 28 C 12.977467 11.827707 10.998586 5.044045 2.586975 29 C 12.119040 10.814818 10.088294 4.204653 3.500518 30 C 10.751223 9.498048 8.739861 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047843 34 H 3.986478 4.119161 3.586335 5.784292 13.122801 35 H 6.247909 5.345057 5.864301 7.791806 14.362495 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685714 38 H 11.132381 10.508039 9.416616 4.059978 5.615695 39 H 13.392333 12.562969 11.561336 5.803265 3.480441 40 H 12.604993 11.152423 10.535494 4.841790 3.482104 41 H 10.143371 8.746065 8.096180 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939042 43 H 4.000194 3.234112 2.078038 4.614614 11.875700 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709539 3.552692 2.554555 1.394135 17 C 4.484300 4.662789 4.679487 3.816355 2.384609 18 C 4.846726 5.426300 5.059619 4.341483 2.786105 19 C 4.738311 5.332652 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789602 7.190651 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991595 6.140968 7.019843 26 C 11.444789 10.011486 8.103009 7.267985 8.220772 27 C 12.703130 11.331809 9.338403 8.525724 9.415212 28 C 12.949284 11.760147 9.600238 8.809931 9.569655 29 C 11.978217 10.948846 8.688744 7.912515 8.566131 30 C 10.639336 9.578969 7.349555 6.542391 7.238591 31 C 14.318978 13.167670 10.972414 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281674 3.495589 3.790408 2.785532 2.174619 35 H 5.599718 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918288 6.519019 5.651596 6.784241 38 H 11.430563 9.852918 8.139645 7.309690 8.353075 39 H 13.576586 12.120264 10.213688 9.408490 10.341494 40 H 12.356086 11.481270 9.143628 8.407652 8.940233 41 H 9.922857 9.026745 6.719881 5.935844 6.508864 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664216 6.081241 5.487401 4.281285 23 C 6.429530 7.627055 8.221836 7.786357 6.640495 24 C 6.543466 7.632150 7.996568 7.391335 6.289053 25 C 7.848108 8.849335 9.095725 8.427534 7.403941 26 C 8.959142 9.998033 10.338798 9.741031 8.707598 27 C 10.183631 11.160512 11.411580 10.768225 9.791982 28 C 10.425163 11.300903 11.382487 10.643279 9.750250 29 C 9.494059 10.304618 10.271433 9.460022 8.610632 30 C 8.171571 9.038194 9.071778 8.280082 7.361720 31 C 11.783885 12.612331 12.633521 11.873567 11.033574 32 H 4.727990 4.846748 5.039872 5.007644 4.812169 33 H 4.037114 5.143734 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285795 8.490897 9.164002 8.798380 7.666064 38 H 8.994937 10.102115 10.580203 10.072890 8.995708 39 H 11.058360 12.059875 12.371515 11.771277 10.783230 40 H 9.913325 10.626456 10.454264 9.577050 8.820388 41 H 7.513274 8.310571 8.230698 7.364855 6.487240 42 H 4.061063 5.005068 5.089440 4.185911 2.943430 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272998 33 H 4.633326 5.291259 6.670204 7.267160 8.716180 34 H 3.878533 4.599699 6.240137 6.583227 7.950672 35 H 6.010100 7.079271 9.170695 8.914638 9.955209 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184182 4.827425 2.704205 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870072 7.065289 43 H 2.813236 3.526822 5.232945 5.433395 6.755131 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664639 13.857841 12.840613 11.518275 33 H 9.578654 10.929146 11.474811 10.773127 9.402134 34 H 8.946369 10.225458 10.606841 9.789134 8.447538 35 H 11.194552 12.223386 12.142956 11.015377 9.868601 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204855 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260673 9.410598 9.524252 8.513305 7.227972 43 H 7.753559 9.007582 9.373752 8.572752 7.247282 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991973 5.008645 3.572870 0.000000 35 H 13.351923 5.625597 7.021262 4.248734 0.000000 36 H 8.610156 6.653137 5.401913 4.511808 5.828154 37 H 6.580274 10.666583 7.292629 6.987956 10.097960 38 H 4.566924 12.444699 9.315189 8.853379 11.462935 39 H 2.665387 14.558794 11.651972 11.032029 13.184465 40 H 2.667073 13.164977 11.392952 10.308050 11.141468 41 H 4.583015 10.754236 8.960345 7.902992 9.013965 42 H 10.847431 4.578904 3.826683 4.525830 6.122993 43 H 10.749844 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530814 6.313314 4.946017 4.292149 0.000000 41 H 4.103894 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426232 10.337902 8.855455 43 H 3.372047 6.051968 7.701670 9.822281 9.108602 41 42 43 41 H 0.000000 42 H 6.496012 0.000000 43 H 6.740254 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827367864 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475450245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1893 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3170 985. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 2 cycles NFock= 2 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 -0.000001095 -0.000000236 -0.000000504 2 9 -0.000001819 0.000002694 0.000000644 3 9 0.000000902 0.000000024 0.000000373 4 8 -0.000001577 0.000000077 -0.000000585 5 1 -0.000001692 0.000000654 -0.000000339 6 7 -0.000002454 -0.000000365 -0.000001159 7 7 -0.000000941 -0.000000582 -0.000000644 8 7 -0.000001258 -0.000000697 -0.000000879 9 7 0.000000653 -0.000000347 0.000000110 10 7 0.000003693 -0.000000747 0.000001101 11 6 -0.000001678 -0.000000343 -0.000000843 12 6 -0.000002174 -0.000000566 -0.000001121 13 6 -0.000000665 -0.000000881 -0.000000725 14 6 -0.000000739 -0.000000024 -0.000000262 15 6 -0.000000532 0.000000668 0.000000169 16 6 -0.000001241 0.000001409 0.000000231 17 6 -0.000001152 0.000002011 0.000000600 18 6 -0.000000356 0.000001981 0.000000872 19 6 0.000000411 0.000001650 0.000000873 20 6 0.000000234 0.000000576 0.000000473 21 6 -0.000000007 -0.000000178 -0.000000025 22 6 -0.000000066 -0.000000151 -0.000000169 23 6 -0.000000488 -0.000000357 -0.000000411 24 6 0.000000426 -0.000000334 -0.000000073 25 6 0.000001114 -0.000000465 0.000000212 26 6 0.000000906 -0.000000586 0.000000064 27 6 0.000001562 -0.000000616 0.000000289 28 6 0.000002441 -0.000000595 0.000000701 29 6 0.000002659 -0.000000512 0.000000848 30 6 0.000001994 -0.000000399 0.000000595 31 6 0.000003174 -0.000000740 0.000000759 32 1 -0.000001655 -0.000000212 -0.000000764 33 1 -0.000002567 -0.000000640 -0.000001344 34 1 -0.000001923 0.000001422 -0.000000037 35 1 -0.000000224 0.000002655 0.000001246 36 1 0.000000694 -0.000000225 0.000000173 37 1 -0.000000828 -0.000000403 -0.000000549 38 1 0.000000229 -0.000000637 -0.000000234 39 1 0.000001412 -0.000000771 0.000000152 40 1 0.000003355 -0.000000446 0.000001093 41 1 0.000002158 -0.000000302 0.000000700 42 1 -0.000000002 -0.000001092 -0.000000554 43 1 -0.000000882 -0.000001368 -0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001150 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 0.000000023 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 36 Trust test= 0.00D+00 RLast= 8.50D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00079 0.00339 0.00513 0.00610 0.01011 Eigenvalues --- 0.01169 0.01344 0.01520 0.01626 0.01840 Eigenvalues --- 0.01877 0.01890 0.01963 0.02086 0.02119 Eigenvalues --- 0.02125 0.02176 0.02183 0.02188 0.02222 Eigenvalues --- 0.02225 0.02232 0.02253 0.02257 0.02272 Eigenvalues --- 0.02292 0.02375 0.02482 0.02493 0.02500 Eigenvalues --- 0.02651 0.03579 0.04668 0.05342 0.05514 Eigenvalues --- 0.05783 0.06362 0.06492 0.07213 0.07434 Eigenvalues --- 0.07945 0.08348 0.09169 0.11888 0.12755 Eigenvalues --- 0.14530 0.15781 0.15919 0.15965 0.15991 Eigenvalues --- 0.16004 0.16007 0.16013 0.16070 0.16100 Eigenvalues --- 0.16133 0.16568 0.19796 0.21897 0.22160 Eigenvalues --- 0.22909 0.23016 0.23073 0.23673 0.23819 Eigenvalues --- 0.23897 0.24308 0.24520 0.24902 0.25038 Eigenvalues --- 0.25110 0.25631 0.25717 0.25847 0.26261 Eigenvalues --- 0.28444 0.28698 0.32804 0.33896 0.34743 Eigenvalues --- 0.34924 0.35455 0.35524 0.35788 0.35844 Eigenvalues --- 0.35876 0.35920 0.35961 0.36108 0.36297 Eigenvalues --- 0.36339 0.36482 0.36791 0.38396 0.40696 Eigenvalues --- 0.41120 0.41449 0.42291 0.42480 0.42967 Eigenvalues --- 0.43943 0.45427 0.45694 0.46219 0.46713 Eigenvalues --- 0.47054 0.47233 0.47447 0.48741 0.49872 Eigenvalues --- 0.50065 0.52054 0.52253 0.52538 0.53287 Eigenvalues --- 0.54108 0.54976 0.55996 0.56880 0.57735 Eigenvalues --- 0.60506 0.67819 1.28889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.26597609D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.91150119D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 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0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08789 0.00000 0.00000 -0.00001 -0.00001 -3.08790 D80 0.05477 -0.00000 0.00000 -0.00001 -0.00001 0.05476 D81 0.06411 -0.00000 0.00000 -0.00001 -0.00001 0.06410 D82 -3.07642 -0.00000 0.00000 -0.00001 -0.00001 -3.07643 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000007 0.000004 NO Predicted change in Energy=-5.948767D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233579 5.343780 7.762172 2 9 0 -0.194405 7.364137 1.412215 3 9 0 2.991332 10.101036 4.849272 4 8 0 2.755393 5.899212 5.089573 5 1 0 1.812194 5.708048 5.018232 6 7 0 4.877961 6.224334 1.533475 7 7 0 4.822021 8.232284 2.564654 8 7 0 4.703351 7.230572 3.463965 9 7 0 1.900425 7.716658 8.766761 10 7 0 -0.131165 9.169925 15.925978 11 6 0 4.927764 7.576519 1.427352 12 6 0 4.727059 6.045541 2.830290 13 6 0 4.437387 7.514125 4.849485 14 6 0 2.941734 7.292271 5.172581 15 6 0 2.057493 8.057052 4.146132 16 6 0 1.276720 7.346030 3.235938 17 6 0 0.554446 8.056560 2.294859 18 6 0 0.537344 9.448211 2.270977 19 6 0 1.343633 10.155230 3.146607 20 6 0 2.095423 9.442813 4.036929 21 6 0 2.587087 7.820920 6.500031 22 6 0 2.230949 7.104866 7.620928 23 6 0 1.795345 5.502574 9.373658 24 6 0 1.660193 6.847937 9.749144 25 6 0 1.278789 7.323852 11.084020 26 6 0 1.083376 6.438390 12.146892 27 6 0 0.720661 6.909104 13.394989 28 6 0 0.549311 8.281626 13.593530 29 6 0 0.744388 9.176114 12.536731 30 6 0 1.106526 8.695390 11.293541 31 6 0 0.173852 8.771804 14.881151 32 1 0 5.052072 8.090979 0.489007 33 1 0 4.635075 5.108513 3.351016 34 1 0 1.258582 6.267401 3.203869 35 1 0 -0.148974 9.934281 1.583832 36 1 0 2.595190 8.894973 6.619387 37 1 0 1.646574 4.628499 9.985835 38 1 0 1.216287 5.374980 12.012055 39 1 0 0.571030 6.221916 14.214361 40 1 0 0.611081 10.236053 12.695268 41 1 0 1.258974 9.376331 10.469679 42 1 0 4.715611 8.544819 5.032924 43 1 0 5.023331 6.850344 5.481707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092173 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446620 4.551621 0.965017 0.000000 6 N 6.823841 5.200265 5.438998 4.154135 4.670012 7 N 6.485189 5.219801 3.473203 4.011159 4.631509 8 N 5.304181 5.311829 3.617962 2.865251 3.618371 9 N 2.598218 7.655190 4.714028 4.189964 4.253677 10 N 9.320897 14.625806 11.546011 11.681500 11.607763 11 C 7.236967 5.126592 4.672525 4.576507 5.108070 12 C 5.570760 5.288709 4.851399 3.002206 3.660250 13 C 4.248636 5.769820 2.963644 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354640 2.456302 2.517647 16 C 5.040970 2.343182 3.623920 2.777719 2.479171 17 C 6.330100 1.348810 4.079622 4.160378 3.809750 18 C 7.062350 2.369872 3.618818 5.045753 4.812637 19 C 6.726477 3.628206 2.370003 4.886909 4.847676 20 C 5.540631 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816461 2.843826 2.389704 2.694516 22 C 1.766743 6.670659 4.151782 2.852438 2.983368 23 C 1.677543 8.414814 6.560968 4.408219 4.360302 24 C 2.557209 8.556307 6.030202 4.879666 4.868673 25 C 3.983338 9.783442 7.036877 6.335878 6.299930 26 C 4.663357 10.850024 8.385137 7.272695 7.202941 27 C 6.038857 12.026275 9.400727 8.610456 8.532528 28 C 6.743325 12.238437 9.259361 9.102745 9.041787 29 C 6.300863 11.310148 8.062336 8.381073 8.348384 30 C 4.997410 10.055112 6.859806 7.001900 6.985820 31 C 8.165395 13.547301 10.504458 10.525737 10.456956 32 H 8.269821 5.376442 5.224834 5.589615 6.057149 33 H 5.028005 5.671919 5.465523 2.679737 3.332824 34 H 4.752034 2.554217 4.517359 2.435546 1.977695 35 H 8.057365 2.576268 4.533478 6.083366 5.788119 36 H 3.748025 6.102454 2.178262 3.367578 3.651475 37 H 2.408501 9.185852 7.625045 5.178568 5.086249 38 H 4.370053 10.876737 8.763096 7.110866 7.027061 39 H 6.720560 12.875772 10.421628 9.388149 9.293725 40 H 7.134582 11.670647 8.200212 9.014037 8.993463 41 H 4.953980 9.391427 5.925811 6.578387 6.593985 42 H 4.884253 6.213839 2.329952 3.293160 4.059226 43 H 3.905505 6.636981 3.885356 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521340 14.280694 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438324 12 C 1.317751 2.204864 1.344025 6.784113 14.312972 13 C 3.585191 2.425727 1.439029 4.671429 12.095538 14 C 4.258235 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635812 12.033016 16 C 4.138299 3.715539 3.436150 5.578206 12.897513 17 C 4.757051 4.279704 4.388903 6.619117 13.693686 18 C 5.456945 4.463540 4.867932 6.859408 13.674187 19 C 5.526809 4.016912 4.465652 6.151649 12.901867 20 C 4.936437 3.326758 3.467504 5.038745 12.098828 21 C 5.697708 4.544376 3.747637 2.370747 9.902382 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809327 2.298158 7.752019 24 C 8.845345 7.970601 6.993618 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431134 5.370336 26 C 11.273389 10.441016 9.440603 3.704972 4.818494 27 C 12.587596 11.656249 10.704690 4.844015 3.498974 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119037 10.814815 10.088290 4.204652 3.500518 30 C 10.751220 9.498045 8.739857 2.823616 4.818354 31 C 14.379802 13.175457 12.379171 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319625 33 H 2.146510 3.226647 2.126159 6.603865 14.047839 34 H 3.986474 4.119157 3.586332 5.784296 13.122808 35 H 6.247905 5.345054 5.864298 7.791813 14.362510 36 H 6.181413 4.673200 4.143822 2.546044 9.701610 37 H 9.188631 8.839947 7.658293 3.329761 7.685715 38 H 11.132381 10.508039 9.416617 4.059979 5.615695 39 H 13.392331 12.562969 11.561335 5.803265 3.480441 40 H 12.604990 11.152419 10.535489 4.841789 3.482103 41 H 10.143368 8.746061 8.096175 2.462906 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939037 43 H 4.000194 3.234112 2.078038 4.614610 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080959 3.709537 3.552690 2.554554 1.394135 17 C 4.484296 4.662787 4.679485 3.816354 2.384609 18 C 4.846723 5.426298 5.059618 4.341483 2.786105 19 C 4.738310 5.332652 4.409824 3.854222 2.431255 20 C 4.279615 4.463513 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771680 5.504812 3.566056 2.556313 3.607070 23 C 8.789600 7.190648 5.612028 4.708106 5.824182 24 C 8.969954 7.610522 5.671267 4.773333 5.745742 25 C 10.326184 9.035967 6.991592 6.140968 7.019846 26 C 11.444788 10.011485 8.103008 7.267985 8.220774 27 C 12.703129 11.331807 9.338401 8.525724 9.415214 28 C 12.949282 11.760144 9.600235 8.809931 9.569658 29 C 11.978215 10.948842 8.688739 7.912514 8.566136 30 C 10.639334 9.578966 7.349549 6.542391 7.238596 31 C 14.318976 13.167667 10.972411 10.203259 10.922435 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281669 3.495585 3.790406 2.785532 2.174619 35 H 5.599714 6.360161 6.128324 5.423265 3.867540 36 H 5.842641 5.198210 2.903960 2.186777 2.666125 37 H 9.628325 7.918284 6.519015 5.651596 6.784243 38 H 11.430563 9.852917 8.139645 7.309690 8.353075 39 H 13.576585 12.120262 10.213687 9.408490 10.341495 40 H 12.356083 11.481266 9.143622 8.407652 8.940239 41 H 9.922854 9.026741 6.719874 5.935843 6.508869 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469308 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811417 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494091 5.664220 6.081245 5.487404 4.281287 23 C 6.429534 7.627061 8.221842 7.786361 6.640497 24 C 6.543471 7.632156 7.996574 7.391339 6.289055 25 C 7.848114 8.849343 9.095733 8.427540 7.403943 26 C 8.959146 9.998039 10.338803 9.741035 8.707600 27 C 10.183636 11.160518 11.411587 10.768230 9.791984 28 C 10.425170 11.300913 11.382498 10.643286 9.750253 29 C 9.494068 10.304630 10.271446 9.460031 8.610636 30 C 8.171580 9.038206 9.071790 8.280090 7.361724 31 C 11.783893 12.612341 12.633532 11.873574 11.033577 32 H 4.727987 4.846744 5.039868 5.007644 4.812170 33 H 4.037112 5.143732 6.065547 6.028659 5.070154 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361033 36 H 3.947824 4.854803 4.842466 3.900621 2.686817 37 H 7.285800 8.490904 9.164008 8.798385 7.666066 38 H 8.994938 10.102118 10.580206 10.072893 8.995709 39 H 11.058364 12.059880 12.371521 11.771281 10.783231 40 H 9.913336 10.626471 10.454280 9.577060 8.820393 41 H 7.513285 8.310586 8.230713 7.364865 6.487245 42 H 4.061062 5.005066 5.089438 4.185911 2.943430 43 H 4.396166 5.619776 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403302 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092592 4.157184 3.788732 2.470788 1.398102 31 C 8.773314 7.727947 6.606783 5.678729 4.211372 32 H 6.502423 7.732753 9.810359 9.939826 11.272997 33 H 4.633326 5.291257 6.670200 7.267157 8.716177 34 H 3.878535 4.599702 6.240142 6.583232 7.950678 35 H 6.010102 7.079276 9.170702 8.914647 9.955220 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819434 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827425 2.704205 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936744 6.178772 5.902660 4.610815 3.394535 41 H 4.465568 3.770898 4.061398 2.659498 2.142540 42 H 2.684594 3.865847 6.051874 5.870070 7.065286 43 H 2.813235 3.526819 5.232940 5.433390 6.755125 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664638 13.857840 12.840612 11.518273 33 H 9.578652 10.929143 11.474808 10.773123 9.402130 34 H 8.946373 10.225463 10.606848 9.789143 8.447547 35 H 11.194559 12.223395 12.142969 11.015393 9.868616 36 H 6.234876 7.305225 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260672 9.410596 9.524248 8.513299 7.227966 43 H 7.753557 9.007578 9.373745 8.572743 7.247274 31 32 33 34 35 31 C 0.000000 32 H 15.211652 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991980 5.008641 3.572867 0.000000 35 H 13.351938 5.625592 7.021260 4.248734 0.000000 36 H 8.610156 6.653138 5.401913 4.511809 5.828157 37 H 6.580274 10.666580 7.292625 6.987961 10.097968 38 H 4.566924 12.444699 9.315188 8.853380 11.462939 39 H 2.665387 14.558794 11.651970 11.032032 13.184472 40 H 2.667073 13.164975 11.392947 10.308060 11.141488 41 H 4.583014 10.754234 8.960341 7.903003 9.013984 42 H 10.847426 4.578904 3.826683 4.525828 6.122991 43 H 10.749837 5.144614 2.779309 4.438660 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585787 2.201806 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530812 6.313314 4.946017 4.292149 0.000000 41 H 4.103892 4.788137 4.288538 4.944314 2.472272 42 H 2.671265 7.020533 8.426234 10.337902 8.855447 43 H 3.372046 6.051963 7.701671 9.822279 9.108592 41 42 43 41 H 0.000000 42 H 6.496003 0.000000 43 H 6.740243 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826941803 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475024163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000006 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1969. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3191 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2011. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2358 1505. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 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 -0.000001081 -0.000000257 -0.000000606 2 9 -0.000001797 0.000002730 0.000000689 3 9 0.000000863 -0.000000031 0.000000310 4 8 -0.000001549 0.000000066 -0.000000575 5 1 -0.000001721 0.000000662 -0.000000333 6 7 -0.000002443 -0.000000338 -0.000001160 7 7 -0.000000944 -0.000000560 -0.000000655 8 7 -0.000001265 -0.000000720 -0.000000859 9 7 0.000000638 -0.000000230 0.000000099 10 7 0.000003706 -0.000000770 0.000001033 11 6 -0.000001686 -0.000000369 -0.000000868 12 6 -0.000002182 -0.000000564 -0.000001127 13 6 -0.000000686 -0.000000869 -0.000000697 14 6 -0.000000673 -0.000000078 -0.000000333 15 6 -0.000000582 0.000000751 0.000000121 16 6 -0.000001299 0.000001412 0.000000181 17 6 -0.000001107 0.000002091 0.000000610 18 6 -0.000000254 0.000002140 0.000000992 19 6 0.000000361 0.000001125 0.000000836 20 6 0.000000236 0.000000849 0.000000438 21 6 0.000000047 -0.000000152 -0.000000163 22 6 -0.000000077 -0.000000246 -0.000000064 23 6 -0.000000504 -0.000000355 -0.000000342 24 6 0.000000417 -0.000000414 0.000000031 25 6 0.000001119 -0.000000446 0.000000204 26 6 0.000000923 -0.000000590 0.000000046 27 6 0.000001597 -0.000000747 0.000000259 28 6 0.000002471 -0.000000637 0.000000590 29 6 0.000002666 -0.000000433 0.000000746 30 6 0.000002000 -0.000000424 0.000000560 31 6 0.000003081 -0.000000621 0.000001077 32 1 -0.000001659 -0.000000213 -0.000000762 33 1 -0.000002579 -0.000000641 -0.000001337 34 1 -0.000001926 0.000001409 -0.000000034 35 1 -0.000000219 0.000002635 0.000001279 36 1 0.000000689 -0.000000147 0.000000185 37 1 -0.000000847 -0.000000428 -0.000000536 38 1 0.000000242 -0.000000639 -0.000000233 39 1 0.000001415 -0.000000775 0.000000183 40 1 0.000003331 -0.000000425 0.000001105 41 1 0.000002141 -0.000000297 0.000000695 42 1 0.000000005 -0.000001071 -0.000000549 43 1 -0.000000868 -0.000001381 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003706 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000030 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 37 Trust test= 0.00D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00332 0.00516 0.00611 0.01000 Eigenvalues --- 0.01167 0.01347 0.01514 0.01624 0.01840 Eigenvalues --- 0.01876 0.01899 0.01967 0.02077 0.02119 Eigenvalues --- 0.02124 0.02149 0.02183 0.02188 0.02222 Eigenvalues --- 0.02225 0.02229 0.02250 0.02255 0.02261 Eigenvalues --- 0.02286 0.02374 0.02480 0.02493 0.02501 Eigenvalues --- 0.02651 0.03577 0.04679 0.05330 0.05504 Eigenvalues --- 0.05713 0.06363 0.06482 0.07204 0.07398 Eigenvalues --- 0.07954 0.08349 0.09160 0.11924 0.12759 Eigenvalues --- 0.14442 0.15781 0.15902 0.15965 0.15991 Eigenvalues --- 0.16004 0.16006 0.16014 0.16067 0.16099 Eigenvalues --- 0.16125 0.16561 0.19780 0.21863 0.22141 Eigenvalues --- 0.22922 0.23015 0.23092 0.23664 0.23811 Eigenvalues --- 0.23875 0.24293 0.24520 0.24905 0.25035 Eigenvalues --- 0.25110 0.25635 0.25736 0.25848 0.26254 Eigenvalues --- 0.28451 0.28705 0.32801 0.33916 0.34739 Eigenvalues --- 0.34929 0.35440 0.35524 0.35784 0.35841 Eigenvalues --- 0.35876 0.35921 0.35962 0.36113 0.36300 Eigenvalues --- 0.36341 0.36482 0.36781 0.38378 0.40697 Eigenvalues --- 0.41157 0.41549 0.42311 0.42505 0.42967 Eigenvalues --- 0.43884 0.45405 0.45747 0.46226 0.46703 Eigenvalues --- 0.47049 0.47229 0.47457 0.48661 0.49863 Eigenvalues --- 0.50004 0.52009 0.52246 0.52544 0.53313 Eigenvalues --- 0.54089 0.54961 0.55843 0.56792 0.57759 Eigenvalues --- 0.60488 0.67807 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.26655124D-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= 9.08476813D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65185 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 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1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05610 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 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0.00320 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 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0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 -0.00000 -0.00000 -1.94531 D48 1.20631 0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 0.00000 0.00000 -0.00000 -0.00000 2.24377 D50 -0.88778 0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08790 0.00000 0.00000 0.00007 0.00007 -3.08783 D80 0.05476 0.00000 0.00000 0.00007 0.00007 0.05483 D81 0.06410 0.00000 0.00000 0.00008 0.00008 0.06417 D82 -3.07643 0.00000 0.00000 0.00007 0.00007 -3.07636 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00001 0.00001 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.102588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233560 5.343779 7.762168 2 9 0 -0.194414 7.364173 1.412224 3 9 0 2.991365 10.101031 4.849274 4 8 0 2.755382 5.899209 5.089570 5 1 0 1.812181 5.708055 5.018227 6 7 0 4.877951 6.224320 1.533471 7 7 0 4.822033 8.232267 2.564654 8 7 0 4.703351 7.230555 3.463963 9 7 0 1.900428 7.716658 8.766761 10 7 0 -0.131169 9.169923 15.925977 11 6 0 4.927768 7.576504 1.427351 12 6 0 4.727047 6.045525 2.830285 13 6 0 4.437392 7.514107 4.849484 14 6 0 2.941736 7.292267 5.172581 15 6 0 2.057501 8.057058 4.146135 16 6 0 1.276717 7.346047 3.235942 17 6 0 0.554448 8.056586 2.294867 18 6 0 0.537360 9.448237 2.270988 19 6 0 1.343660 10.155246 3.146615 20 6 0 2.095446 9.442820 4.036933 21 6 0 2.587094 7.820917 6.500031 22 6 0 2.230947 7.104865 7.620927 23 6 0 1.795327 5.502575 9.373654 24 6 0 1.660188 6.847937 9.749142 25 6 0 1.278786 7.323853 11.084018 26 6 0 1.083447 6.438397 12.146908 27 6 0 0.720733 6.909110 13.395006 28 6 0 0.549307 8.281625 13.593528 29 6 0 0.744310 9.176107 12.536710 30 6 0 1.106450 8.695384 11.293521 31 6 0 0.173849 8.771803 14.881149 32 1 0 5.052082 8.090965 0.489007 33 1 0 4.635053 5.108497 3.351009 34 1 0 1.258567 6.267418 3.203871 35 1 0 -0.148956 9.934316 1.583847 36 1 0 2.595209 8.894970 6.619389 37 1 0 1.646540 4.628500 9.985829 38 1 0 1.216421 5.374992 12.012086 39 1 0 0.571160 6.221927 14.214392 40 1 0 0.610945 10.236041 12.695233 41 1 0 1.258840 9.376321 10.469645 42 1 0 4.715625 8.544798 5.032925 43 1 0 5.023330 6.850319 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446618 4.551622 0.965017 0.000000 6 N 6.823843 5.200274 5.438994 4.154135 4.670011 7 N 6.485191 5.219810 3.473199 4.011160 4.631509 8 N 5.304183 5.311835 3.617958 2.865251 3.618371 9 N 2.598219 7.655182 4.714030 4.189964 4.253678 10 N 9.320896 14.625790 11.546018 11.681501 11.607762 11 C 7.236969 5.126604 4.672521 4.576508 5.108070 12 C 5.570762 5.288715 4.851395 3.002206 3.660249 13 C 4.248638 5.769823 2.963641 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354640 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479169 17 C 6.330096 1.348810 4.079622 4.160378 3.809748 18 C 7.062346 2.369872 3.618818 5.045753 4.812635 19 C 6.726475 3.628205 2.370003 4.886909 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694517 22 C 1.766743 6.670652 4.151784 2.852438 2.983368 23 C 1.677543 8.414807 6.560970 4.408220 4.360303 24 C 2.557208 8.556299 6.030204 4.879667 4.868674 25 C 3.983337 9.783431 7.036880 6.335878 6.299931 26 C 4.663356 10.850043 8.385136 7.272696 7.202954 27 C 6.038855 12.026289 9.400727 8.610457 8.532539 28 C 6.743323 12.238423 9.259366 9.102745 9.041786 29 C 6.300862 11.310106 8.062346 8.381072 8.348372 30 C 4.997408 10.055068 6.859816 7.001898 6.985807 31 C 8.165394 13.547287 10.504465 10.525737 10.456955 32 H 8.269823 5.376456 5.224830 5.589616 6.057149 33 H 5.028007 5.671923 5.465520 2.679736 3.332820 34 H 4.752030 2.554217 4.517359 2.435548 1.977692 35 H 8.057360 2.576268 4.533478 6.083367 5.788118 36 H 3.748025 6.102451 2.178264 3.367578 3.651476 37 H 2.408503 9.185843 7.625048 5.178570 5.086250 38 H 4.370051 10.876780 8.763090 7.110867 7.027084 39 H 6.720559 12.875804 10.421626 9.388150 9.293743 40 H 7.134581 11.670584 8.200226 9.014035 8.993445 41 H 4.953979 9.391355 5.925826 6.578385 6.593960 42 H 4.884254 6.213842 2.329949 3.293160 4.059226 43 H 3.905509 6.636984 3.885354 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875155 6.017668 0.000000 10 N 15.521343 14.280698 13.506869 7.582463 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438328 12 C 1.317751 2.204864 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095543 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854644 4.635809 12.033014 16 C 4.138305 3.715545 3.436154 5.578201 12.897506 17 C 4.757058 4.279711 4.388908 6.619110 13.693675 18 C 5.456950 4.463546 4.867935 6.859401 13.674177 19 C 5.526810 4.016914 4.465652 6.151645 12.901862 20 C 4.936436 3.326758 3.467504 5.038743 12.098828 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696202 5.792293 4.838277 1.340324 8.877945 23 C 8.455292 7.935657 6.809329 2.298158 7.752017 24 C 8.845346 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271428 8.354734 2.431135 5.370336 26 C 11.273382 10.441005 9.440590 3.704971 4.818495 27 C 12.587590 11.656240 10.704681 4.844014 3.498975 28 C 12.977467 11.827708 10.998587 5.044046 2.586975 29 C 12.119048 10.814831 10.088306 4.204655 3.500518 30 C 10.751231 9.498061 8.739874 2.823619 4.818354 31 C 14.379805 13.175461 12.379175 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319629 33 H 2.146510 3.226647 2.126159 6.603866 14.047842 34 H 3.986481 4.119165 3.586338 5.784291 13.122800 35 H 6.247912 5.345061 5.864302 7.791805 14.362496 36 H 6.181412 4.673200 4.143821 2.546044 9.701613 37 H 9.188636 8.839951 7.658297 3.329761 7.685709 38 H 11.132364 10.508017 9.416591 4.059975 5.615696 39 H 13.392320 12.562953 11.561317 5.803264 3.480441 40 H 12.605007 11.152444 10.535515 4.841793 3.482103 41 H 10.143386 8.746089 8.096205 2.462911 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939044 43 H 4.000194 3.234112 2.078038 4.614614 11.875700 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592242 2.540350 1.555754 0.000000 16 C 4.080966 3.709540 3.552693 2.554555 1.394135 17 C 4.484305 4.662791 4.679487 3.816355 2.384609 18 C 4.846730 5.426301 5.059620 4.341483 2.786105 19 C 4.738313 5.332652 4.409824 3.854222 2.431254 20 C 4.279615 4.463511 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771682 5.504813 3.566058 2.556314 3.607067 23 C 8.789602 7.190651 5.612030 4.708107 5.824180 24 C 8.969955 7.610524 5.671268 4.773333 5.745739 25 C 10.326186 9.035969 6.991595 6.140968 7.019844 26 C 11.444780 10.011475 8.102992 7.267983 8.220780 27 C 12.703123 11.331799 9.338389 8.525723 9.415219 28 C 12.949285 11.760147 9.600239 8.809932 9.569656 29 C 11.978227 10.948855 8.688759 7.912518 8.566125 30 C 10.639346 9.578979 7.349571 6.542394 7.238583 31 C 14.318980 13.167670 10.972415 10.203261 10.922433 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996250 34 H 4.281678 3.495591 3.790409 2.785532 2.174619 35 H 5.599722 6.360165 6.128326 5.423265 3.867540 36 H 5.842641 5.198209 2.903960 2.186777 2.666123 37 H 9.628330 7.918289 6.519019 5.651597 6.784241 38 H 11.430545 9.852896 8.139614 7.309684 8.353088 39 H 13.576573 12.120248 10.213666 9.408487 10.341505 40 H 12.356103 11.481286 9.143653 8.407657 8.940222 41 H 9.922875 9.026764 6.719913 5.935849 6.508847 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973368 4.270903 2.989839 22 C 4.494086 5.664215 6.081240 5.487400 4.281285 23 C 6.429530 7.627055 8.221837 7.786357 6.640496 24 C 6.543465 7.632149 7.996568 7.391335 6.289053 25 C 7.848107 8.849335 9.095725 8.427535 7.403942 26 C 8.959157 9.998054 10.338818 9.741044 8.707605 27 C 10.183645 11.160530 11.411598 10.768238 9.791989 28 C 10.425163 11.300903 11.382488 10.643281 9.750252 29 C 9.494044 10.304597 10.271414 9.460011 8.610628 30 C 8.171553 9.038171 9.071756 8.280069 7.361714 31 C 11.783885 12.612331 12.633522 11.873570 11.033577 32 H 4.727995 4.846754 5.039877 5.007647 4.812171 33 H 4.037114 5.143734 6.065548 6.028658 5.070153 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947822 4.854800 4.842463 3.900619 2.686816 37 H 7.285795 8.490897 9.164001 8.798380 7.666065 38 H 8.994964 10.102152 10.580238 10.072913 8.995719 39 H 11.058383 12.059906 12.371546 11.771298 10.783240 40 H 9.913300 10.626421 10.454231 9.577030 8.820380 41 H 7.513241 8.310527 8.230655 7.364827 6.487226 42 H 4.061064 5.005068 5.089440 4.185911 2.943430 43 H 4.396168 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792878 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250744 2.783363 29 C 6.455531 5.537604 4.960282 3.745630 2.413882 30 C 5.092597 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606780 5.678729 4.211372 32 H 6.502423 7.732754 9.810361 9.939827 11.272998 33 H 4.633325 5.291258 6.670202 7.267158 8.716178 34 H 3.878533 4.599698 6.240137 6.583227 7.950671 35 H 6.010099 7.079270 9.170695 8.914638 9.955210 36 H 1.080695 2.083324 4.442311 3.854861 4.912666 37 H 4.819435 3.473712 1.077452 2.232063 2.933630 38 H 6.184176 4.827421 2.704206 2.736313 2.159458 39 H 8.132166 6.856257 5.044680 4.638570 3.393261 40 H 6.936751 6.178775 5.902657 4.610815 3.394535 41 H 4.465576 3.770902 4.061394 2.659498 2.142540 42 H 2.684595 3.865849 6.051875 5.870071 7.065288 43 H 2.813236 3.526822 5.232943 5.433393 6.755129 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425285 13.664633 13.857843 12.840623 11.518284 33 H 9.578642 10.929135 11.474810 10.773135 9.402143 34 H 8.946385 10.225472 10.606840 9.789117 8.447520 35 H 11.194576 12.223408 12.142957 11.015354 9.868575 36 H 6.234872 7.305223 7.293868 6.206412 4.909556 37 H 2.874554 4.204853 5.250212 5.291667 4.305961 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260653 9.410581 9.524252 8.513324 7.227993 43 H 7.753535 9.007561 9.373751 8.572772 7.247305 31 32 33 34 35 31 C 0.000000 32 H 15.211656 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991972 5.008649 3.572870 0.000000 35 H 13.351925 5.625603 7.021262 4.248733 0.000000 36 H 8.610159 6.653138 5.401912 4.511807 5.828153 37 H 6.580268 10.666584 7.292630 6.987956 10.097959 38 H 4.566925 12.444684 9.315166 8.853408 11.462977 39 H 2.665387 14.558784 11.651955 11.032052 13.184501 40 H 2.667073 13.164992 11.392967 10.308023 11.141427 41 H 4.583015 10.754253 8.960363 7.902958 9.013914 42 H 10.847432 4.578904 3.826683 4.525831 6.122993 43 H 10.749844 5.144614 2.779310 4.438663 7.173344 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585778 2.201810 0.000000 39 H 8.302169 4.645018 2.446184 0.000000 40 H 6.530823 6.313307 4.946017 4.292149 0.000000 41 H 4.103906 4.788130 4.288538 4.944315 2.472273 42 H 2.671265 7.020536 8.426196 10.337875 8.855488 43 H 3.372046 6.051969 7.701625 9.822248 9.108637 41 42 43 41 H 0.000000 42 H 6.496053 0.000000 43 H 6.740299 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826516660 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474599076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000062 0.000035 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 931. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 931. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1926 1809. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001073 -0.000000252 -0.000000554 2 9 -0.000001816 0.000002699 0.000000660 3 9 0.000000877 -0.000000038 0.000000348 4 8 -0.000001541 0.000000055 -0.000000601 5 1 -0.000001714 0.000000655 -0.000000309 6 7 -0.000002430 -0.000000361 -0.000001173 7 7 -0.000000960 -0.000000537 -0.000000653 8 7 -0.000001224 -0.000000706 -0.000000898 9 7 0.000000649 -0.000000242 0.000000153 10 7 0.000003707 -0.000000760 0.000001063 11 6 -0.000001685 -0.000000378 -0.000000820 12 6 -0.000002210 -0.000000564 -0.000001142 13 6 -0.000000671 -0.000000887 -0.000000704 14 6 -0.000000736 -0.000000028 -0.000000416 15 6 -0.000000538 0.000000709 0.000000168 16 6 -0.000001261 0.000001393 0.000000196 17 6 -0.000001116 0.000002132 0.000000609 18 6 -0.000000258 0.000002136 0.000000983 19 6 0.000000395 0.000001141 0.000000872 20 6 0.000000157 0.000000847 0.000000413 21 6 0.000000026 -0.000000102 -0.000000102 22 6 -0.000000112 -0.000000274 -0.000000116 23 6 -0.000000487 -0.000000360 -0.000000396 24 6 0.000000420 -0.000000393 0.000000031 25 6 0.000001101 -0.000000454 0.000000191 26 6 0.000000907 -0.000000577 0.000000045 27 6 0.000001552 -0.000000689 0.000000276 28 6 0.000002473 -0.000000634 0.000000618 29 6 0.000002685 -0.000000458 0.000000802 30 6 0.000001998 -0.000000419 0.000000581 31 6 0.000003118 -0.000000675 0.000000939 32 1 -0.000001658 -0.000000214 -0.000000759 33 1 -0.000002564 -0.000000635 -0.000001343 34 1 -0.000001920 0.000001407 -0.000000032 35 1 -0.000000223 0.000002631 0.000001260 36 1 0.000000679 -0.000000154 0.000000189 37 1 -0.000000821 -0.000000427 -0.000000553 38 1 0.000000214 -0.000000632 -0.000000220 39 1 0.000001405 -0.000000773 0.000000165 40 1 0.000003358 -0.000000434 0.000001106 41 1 0.000002171 -0.000000292 0.000000709 42 1 -0.000000004 -0.000001076 -0.000000549 43 1 -0.000000872 -0.000001379 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001150 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 0.000000025 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 38 DE= 9.55D-11 DEPred=-1.10D-11 R=-8.66D+00 Trust test=-8.66D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00099 0.00325 0.00510 0.00610 0.00996 Eigenvalues --- 0.01170 0.01343 0.01520 0.01626 0.01841 Eigenvalues --- 0.01877 0.01895 0.01961 0.02085 0.02119 Eigenvalues --- 0.02125 0.02163 0.02183 0.02188 0.02222 Eigenvalues --- 0.02225 0.02232 0.02253 0.02257 0.02273 Eigenvalues --- 0.02289 0.02379 0.02479 0.02495 0.02501 Eigenvalues --- 0.02653 0.03581 0.04683 0.05326 0.05517 Eigenvalues --- 0.05719 0.06368 0.06482 0.07204 0.07395 Eigenvalues --- 0.07950 0.08349 0.09158 0.11972 0.12768 Eigenvalues --- 0.14484 0.15783 0.15903 0.15963 0.15992 Eigenvalues --- 0.16004 0.16006 0.16016 0.16064 0.16098 Eigenvalues --- 0.16126 0.16570 0.19749 0.21870 0.22143 Eigenvalues --- 0.22923 0.23015 0.23076 0.23647 0.23811 Eigenvalues --- 0.23882 0.24285 0.24520 0.24917 0.25046 Eigenvalues --- 0.25096 0.25652 0.25761 0.25848 0.26265 Eigenvalues --- 0.28465 0.28719 0.32814 0.33952 0.34737 Eigenvalues --- 0.34926 0.35415 0.35525 0.35782 0.35839 Eigenvalues --- 0.35876 0.35921 0.35960 0.36117 0.36304 Eigenvalues --- 0.36345 0.36480 0.36772 0.38400 0.40706 Eigenvalues --- 0.41179 0.41524 0.42236 0.42505 0.42967 Eigenvalues --- 0.43803 0.45402 0.45806 0.46243 0.46693 Eigenvalues --- 0.47043 0.47225 0.47476 0.48587 0.49818 Eigenvalues --- 0.49957 0.52022 0.52243 0.52545 0.53379 Eigenvalues --- 0.54039 0.54934 0.55679 0.56760 0.57778 Eigenvalues --- 0.60482 0.67718 1.28899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-9.92629271D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.88977713D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65185 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 0.00000 0.00000 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2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 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1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24377 -0.00000 0.00000 -0.00000 -0.00000 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 -0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08783 -0.00000 0.00000 -0.00007 -0.00007 -3.08789 D80 0.05483 -0.00000 0.00000 -0.00007 -0.00007 0.05476 D81 0.06417 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.004314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233583 5.343779 7.762173 2 9 0 -0.194414 7.364140 1.412229 3 9 0 2.991343 10.101034 4.849271 4 8 0 2.755399 5.899210 5.089573 5 1 0 1.812199 5.708047 5.018234 6 7 0 4.877953 6.224335 1.533468 7 7 0 4.822020 8.232284 2.564649 8 7 0 4.703353 7.230571 3.463960 9 7 0 1.900431 7.716657 8.766762 10 7 0 -0.131177 9.169928 15.925973 11 6 0 4.927756 7.576520 1.427347 12 6 0 4.727058 6.045541 2.830283 13 6 0 4.437393 7.514122 4.849482 14 6 0 2.941741 7.292270 5.172582 15 6 0 2.057497 8.057052 4.146136 16 6 0 1.276719 7.346031 3.235945 17 6 0 0.554443 8.056562 2.294870 18 6 0 0.537342 9.448213 2.270987 19 6 0 1.343637 10.155230 3.146614 20 6 0 2.095429 9.442813 4.036933 21 6 0 2.587096 7.820919 6.500032 22 6 0 2.230955 7.104865 7.620929 23 6 0 1.795346 5.502574 9.373658 24 6 0 1.660196 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083377 6.438391 12.146892 27 6 0 0.720660 6.909106 13.394989 28 6 0 0.549305 8.281627 13.593527 29 6 0 0.744380 9.176114 12.536726 30 6 0 1.106522 8.695389 11.293538 31 6 0 0.173843 8.771806 14.881147 32 1 0 5.052060 8.090982 0.489001 33 1 0 4.635077 5.108512 3.351008 34 1 0 1.258579 6.267402 3.203876 35 1 0 -0.148978 9.934284 1.583846 36 1 0 2.595202 8.894971 6.619389 37 1 0 1.646572 4.628498 9.985835 38 1 0 1.216291 5.374981 12.012057 39 1 0 0.571030 6.221918 14.214361 40 1 0 0.611069 10.236053 12.695262 41 1 0 1.258968 9.376330 10.469675 42 1 0 4.715619 8.544816 5.032921 43 1 0 5.023338 6.850339 5.481700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092166 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936626 4.215299 0.000000 5 H 2.799903 4.446618 4.551622 0.965017 0.000000 6 N 6.823844 5.200266 5.438994 4.154134 4.670010 7 N 6.485192 5.219804 3.473198 4.011159 4.631508 8 N 5.304185 5.311832 3.617959 2.865251 3.618371 9 N 2.598218 7.655181 4.714030 4.189964 4.253676 10 N 9.320898 14.625786 11.546012 11.681501 11.607760 11 C 7.236970 5.126594 4.672520 4.576506 5.108068 12 C 5.570765 5.288712 4.851397 3.002207 3.660250 13 C 4.248640 5.769822 2.963643 2.344076 3.190929 14 C 3.317241 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777718 2.479170 17 C 6.330096 1.348810 4.079622 4.160377 3.809749 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843828 2.389704 2.694516 22 C 1.766743 6.670652 4.151784 2.852439 2.983367 23 C 1.677544 8.414805 6.560970 4.408221 4.360301 24 C 2.557209 8.556296 6.030204 4.879667 4.868672 25 C 3.983338 9.783428 7.036879 6.335879 6.299928 26 C 4.663358 10.850012 8.385139 7.272697 7.202940 27 C 6.038857 12.026261 9.400728 8.610458 8.532527 28 C 6.743325 12.238420 9.259362 9.102746 9.041784 29 C 6.300863 11.310129 8.062337 8.381073 8.348380 30 C 4.997409 10.055095 6.859808 7.001900 6.985817 31 C 8.165396 13.547283 10.504460 10.525737 10.456953 32 H 8.269823 5.376443 5.224828 5.589614 6.057147 33 H 5.028012 5.671923 5.465522 2.679739 3.332825 34 H 4.752029 2.554217 4.517359 2.435546 1.977692 35 H 8.057361 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408502 9.185842 7.625047 5.178570 5.086248 38 H 4.370054 10.876727 8.763098 7.110868 7.027062 39 H 6.720561 12.875759 10.421630 9.388150 9.293725 40 H 7.134582 11.670626 8.200213 9.014036 8.993459 41 H 4.953980 9.391409 5.925813 6.578386 6.593980 42 H 4.884256 6.213842 2.329951 3.293160 4.059226 43 H 3.905511 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521344 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784116 14.312978 13 C 3.585191 2.425727 1.439029 4.671433 12.095544 14 C 4.258234 3.349684 2.454887 3.765974 11.340363 15 C 4.259092 3.189733 2.854643 4.635808 12.033010 16 C 4.138299 3.715540 3.436152 5.578200 12.897502 17 C 4.757051 4.279705 4.388905 6.619109 13.693671 18 C 5.456943 4.463539 4.867932 6.859401 13.674172 19 C 5.526805 4.016908 4.465650 6.151644 12.901857 20 C 4.936434 3.326755 3.467503 5.038742 12.098823 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792293 4.838279 1.340324 8.877945 23 C 8.455294 7.935658 6.809332 2.298158 7.752019 24 C 8.845348 7.970603 6.993622 1.333216 6.837680 25 C 10.265279 9.271429 8.354737 2.431134 5.370337 26 C 11.273394 10.441019 9.440607 3.704972 4.818494 27 C 12.587600 11.656252 10.704695 4.844015 3.498975 28 C 12.977468 11.827707 10.998588 5.044045 2.586975 29 C 12.119040 10.814817 10.088294 4.204652 3.500519 30 C 10.751222 9.498047 8.739861 2.823616 4.818354 31 C 14.379805 13.175459 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319625 33 H 2.146509 3.226647 2.126159 6.603870 14.047847 34 H 3.986476 4.119160 3.586335 5.784290 13.122797 35 H 6.247903 5.345053 5.864299 7.791805 14.362491 36 H 6.181411 4.673199 4.143822 2.546045 9.701610 37 H 9.188636 8.839951 7.658298 3.329761 7.685715 38 H 11.132385 10.508043 9.416622 4.059979 5.615695 39 H 13.392336 12.562972 11.561340 5.803265 3.480441 40 H 12.604992 11.152421 10.535494 4.841789 3.482104 41 H 10.143369 8.746063 8.096179 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000195 3.234113 2.078038 4.614617 11.875704 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982602 3.592242 2.540350 1.555754 0.000000 16 C 4.080959 3.709539 3.552691 2.554554 1.394135 17 C 4.484296 4.662788 4.679486 3.816354 2.384609 18 C 4.846721 5.426298 5.059619 4.341483 2.786105 19 C 4.738306 5.332650 4.409824 3.854222 2.431254 20 C 4.279611 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771681 5.504815 3.566060 2.556314 3.607067 23 C 8.789603 7.190654 5.612033 4.708108 5.824180 24 C 8.969956 7.610527 5.671272 4.773334 5.745738 25 C 10.326186 9.035972 6.991598 6.140969 7.019842 26 C 11.444791 10.011490 8.103013 7.267986 8.220770 27 C 12.703132 11.331813 9.338407 8.525725 9.415210 28 C 12.949284 11.760150 9.600241 8.809931 9.569653 29 C 11.978216 10.948847 8.688745 7.912515 8.566129 30 C 10.639335 9.578970 7.349555 6.542391 7.238590 31 C 14.318978 13.167673 10.972417 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198780 4.726860 33 H 3.142801 1.075935 2.841031 3.309730 3.996252 34 H 4.281671 3.495589 3.790407 2.785532 2.174619 35 H 5.599712 6.360162 6.128325 5.423265 3.867540 36 H 5.842639 5.198210 2.903961 2.186777 2.666124 37 H 9.628329 7.918290 6.519021 5.651597 6.784240 38 H 11.430566 9.852924 8.139650 7.309692 8.353073 39 H 13.576588 12.120269 10.213693 9.408491 10.341492 40 H 12.356084 11.481270 9.143628 8.407651 8.940232 41 H 9.922854 9.026745 6.719880 5.935843 6.508862 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384451 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494086 5.664215 6.081240 5.487400 4.281285 23 C 6.429528 7.627054 8.221836 7.786356 6.640495 24 C 6.543463 7.632148 7.996566 7.391334 6.289052 25 C 7.848105 8.849332 9.095723 8.427533 7.403939 26 C 8.959138 9.998029 10.338795 9.741029 8.707597 27 C 10.183627 11.160507 11.411576 10.768222 9.791980 28 C 10.425160 11.300899 11.382485 10.643277 9.750248 29 C 9.494057 10.304615 10.271431 9.460021 8.610630 30 C 8.171569 9.038193 9.071777 8.280081 7.361719 31 C 11.783882 12.612327 12.633518 11.873565 11.033572 32 H 4.727986 4.846742 5.039864 5.007637 4.812165 33 H 4.037115 5.143734 6.065548 6.028658 5.070155 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285793 8.490896 9.164001 8.798380 7.666064 38 H 8.994933 10.102111 10.580200 10.072889 8.995707 39 H 11.058356 12.059870 12.371511 11.771274 10.783228 40 H 9.913323 10.626455 10.454263 9.577049 8.820386 41 H 7.513274 8.310571 8.230698 7.364855 6.487239 42 H 4.061064 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455527 5.537602 4.960285 3.745630 2.413882 30 C 5.092592 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678730 4.211372 32 H 6.502421 7.732752 9.810361 9.939827 11.272997 33 H 4.633328 5.291262 6.670208 7.267163 8.716184 34 H 3.878533 4.599697 6.240136 6.583225 7.950669 35 H 6.010100 7.079270 9.170694 8.914637 9.955208 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933634 38 H 6.184184 4.827426 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936744 6.178772 5.902659 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051878 5.870074 7.065291 43 H 2.813237 3.526824 5.232948 5.433398 6.755135 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425294 13.664640 13.857840 12.840611 11.518273 33 H 9.578660 10.929151 11.474815 10.773130 9.402137 34 H 8.946366 10.225454 10.606838 9.789131 8.447537 35 H 11.194548 12.223382 12.142953 11.015375 9.868600 36 H 6.234877 7.305226 7.293866 6.206405 4.909549 37 H 2.874556 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260677 9.410601 9.524254 8.513305 7.227972 43 H 7.753565 9.007587 9.373756 8.572754 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894434 4.154526 0.000000 34 H 11.991970 5.008641 3.572871 0.000000 35 H 13.351920 5.625588 7.021261 4.248734 0.000000 36 H 8.610156 6.653135 5.401914 4.511807 5.828155 37 H 6.580275 10.666583 7.292633 6.987954 10.097959 38 H 4.566924 12.444702 9.315196 8.853375 11.462931 39 H 2.665387 14.558796 11.651978 11.032025 13.184460 40 H 2.667073 13.164973 11.392953 10.308048 11.141467 41 H 4.583015 10.754233 8.960346 7.902991 9.013966 42 H 10.847432 4.578905 3.826683 4.525830 6.122993 43 H 10.749848 5.144615 2.779309 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585787 2.201807 0.000000 39 H 8.302173 4.645021 2.446183 0.000000 40 H 6.530812 6.313314 4.946017 4.292149 0.000000 41 H 4.103892 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426237 10.337906 8.855454 43 H 3.372047 6.051971 7.701678 9.822287 9.108603 41 42 43 41 H 0.000000 42 H 6.496010 0.000000 43 H 6.740253 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827818752 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475901104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000061 -0.000034 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3288 3174. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2416 1983. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001121 -0.000000132 -0.000000533 2 9 -0.000001813 0.000002684 0.000000610 3 9 0.000000830 -0.000000087 0.000000307 4 8 -0.000001517 0.000000061 -0.000000571 5 1 -0.000001736 0.000000670 -0.000000316 6 7 -0.000002299 -0.000000301 -0.000001270 7 7 -0.000000996 -0.000000568 -0.000000632 8 7 -0.000001191 -0.000000811 -0.000000999 9 7 0.000000650 -0.000000257 0.000000033 10 7 0.000003728 -0.000000768 0.000001038 11 6 -0.000001729 -0.000000369 -0.000000875 12 6 -0.000002325 -0.000000476 -0.000000928 13 6 -0.000000709 -0.000000863 -0.000000565 14 6 -0.000000824 -0.000000073 -0.000000190 15 6 -0.000000461 0.000000627 0.000000221 16 6 -0.000001283 0.000001413 0.000000136 17 6 -0.000001131 0.000002122 0.000000654 18 6 -0.000000351 0.000001900 0.000000883 19 6 0.000000370 0.000001543 0.000000867 20 6 0.000000386 0.000000767 0.000000529 21 6 0.000000061 -0.000000226 -0.000000214 22 6 0.000000004 -0.000000269 -0.000000104 23 6 -0.000000472 -0.000000397 -0.000000486 24 6 0.000000367 -0.000000350 0.000000079 25 6 0.000001148 -0.000000393 0.000000175 26 6 0.000000915 -0.000000590 0.000000039 27 6 0.000001589 -0.000000593 0.000000301 28 6 0.000002501 -0.000000684 0.000000560 29 6 0.000002635 -0.000000485 0.000000857 30 6 0.000002012 -0.000000463 0.000000548 31 6 0.000003068 -0.000000657 0.000000978 32 1 -0.000001647 -0.000000218 -0.000000783 33 1 -0.000002601 -0.000000657 -0.000001333 34 1 -0.000001953 0.000001421 -0.000000035 35 1 -0.000000257 0.000002673 0.000001241 36 1 0.000000680 -0.000000175 0.000000199 37 1 -0.000000839 -0.000000431 -0.000000521 38 1 0.000000248 -0.000000666 -0.000000257 39 1 0.000001416 -0.000000780 0.000000174 40 1 0.000003339 -0.000000437 0.000001100 41 1 0.000002138 -0.000000290 0.000000693 42 1 0.000000019 -0.000001048 -0.000000561 43 1 -0.000000849 -0.000001369 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003728 RMS 0.000001151 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 0.000000042 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 DE= -8.41D-11 DEPred=-1.00D-11 R= 8.38D+00 Trust test= 8.38D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00095 0.00347 0.00519 0.00615 0.00988 Eigenvalues --- 0.01171 0.01344 0.01516 0.01626 0.01841 Eigenvalues --- 0.01878 0.01888 0.01970 0.02076 0.02119 Eigenvalues --- 0.02125 0.02154 0.02183 0.02188 0.02222 Eigenvalues --- 0.02225 0.02230 0.02253 0.02256 0.02265 Eigenvalues --- 0.02286 0.02377 0.02481 0.02492 0.02501 Eigenvalues --- 0.02655 0.03579 0.04679 0.05331 0.05507 Eigenvalues --- 0.05720 0.06382 0.06518 0.07220 0.07405 Eigenvalues --- 0.07951 0.08346 0.09156 0.11922 0.12757 Eigenvalues --- 0.14385 0.15783 0.15908 0.15964 0.15989 Eigenvalues --- 0.16003 0.16006 0.16015 0.16066 0.16096 Eigenvalues --- 0.16131 0.16578 0.19804 0.21815 0.22124 Eigenvalues --- 0.22915 0.23013 0.23086 0.23678 0.23818 Eigenvalues --- 0.23884 0.24295 0.24551 0.24904 0.25035 Eigenvalues --- 0.25110 0.25647 0.25782 0.25850 0.26270 Eigenvalues --- 0.28467 0.28749 0.32823 0.33891 0.34727 Eigenvalues --- 0.34923 0.35434 0.35523 0.35784 0.35841 Eigenvalues --- 0.35876 0.35920 0.35959 0.36118 0.36309 Eigenvalues --- 0.36352 0.36476 0.36778 0.38429 0.40695 Eigenvalues --- 0.41189 0.41516 0.42270 0.42513 0.42967 Eigenvalues --- 0.43869 0.45421 0.45758 0.46237 0.46701 Eigenvalues --- 0.47053 0.47215 0.47471 0.48564 0.49935 Eigenvalues --- 0.49939 0.52026 0.52245 0.52551 0.53379 Eigenvalues --- 0.53997 0.54937 0.55790 0.56806 0.57763 Eigenvalues --- 0.60481 0.67592 1.28905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.80702851D-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= 9.47322488D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03512 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 -0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08116 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D79 -3.08789 0.00000 0.00000 0.00007 0.00007 -3.08782 D80 0.05476 0.00000 0.00000 0.00007 0.00007 0.05483 D81 0.06410 0.00000 0.00000 0.00007 0.00007 0.06417 D82 -3.07643 0.00000 0.00000 0.00007 0.00007 -3.07636 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.108423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233556 5.343780 7.762167 2 9 0 -0.194402 7.364173 1.412208 3 9 0 2.991356 10.101033 4.849276 4 8 0 2.755375 5.899211 5.089569 5 1 0 1.812175 5.708056 5.018226 6 7 0 4.877954 6.224318 1.533477 7 7 0 4.822034 8.232266 2.564658 8 7 0 4.703349 7.230555 3.463968 9 7 0 1.900422 7.716659 8.766761 10 7 0 -0.131157 9.169921 15.925982 11 6 0 4.927772 7.576502 1.427356 12 6 0 4.727046 6.045525 2.830291 13 6 0 4.437386 7.514108 4.849488 14 6 0 2.941729 7.292269 5.172580 15 6 0 2.057498 8.057060 4.146131 16 6 0 1.276720 7.346048 3.235934 17 6 0 0.554455 8.056586 2.294856 18 6 0 0.537366 9.448237 2.270976 19 6 0 1.343661 10.155246 3.146608 20 6 0 2.095442 9.442821 4.036930 21 6 0 2.587085 7.820919 6.500031 22 6 0 2.230940 7.104866 7.620926 23 6 0 1.795325 5.502575 9.373654 24 6 0 1.660186 6.847937 9.749143 25 6 0 1.278786 7.323853 11.084019 26 6 0 1.083452 6.438396 12.146910 27 6 0 0.720740 6.909109 13.395009 28 6 0 0.549313 8.281624 13.593531 29 6 0 0.744311 9.176106 12.536713 30 6 0 1.106448 8.695383 11.293523 31 6 0 0.173858 8.771801 14.881154 32 1 0 5.052089 8.090963 0.489012 33 1 0 4.635050 5.108497 3.351015 34 1 0 1.258571 6.267419 3.203863 35 1 0 -0.148946 9.934315 1.583831 36 1 0 2.595197 8.894971 6.619389 37 1 0 1.646541 4.628501 9.985830 38 1 0 1.216427 5.374992 12.012088 39 1 0 0.571172 6.221925 14.214396 40 1 0 0.610944 10.236040 12.695236 41 1 0 1.258835 9.376321 10.469646 42 1 0 4.715618 8.544800 5.032929 43 1 0 5.023322 6.850321 5.481710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446620 4.551621 0.965017 0.000000 6 N 6.823839 5.200266 5.438998 4.154134 4.670011 7 N 6.485189 5.219804 3.473204 4.011160 4.631510 8 N 5.304179 5.311830 3.617961 2.865250 3.618371 9 N 2.598219 7.655193 4.714029 4.189964 4.253679 10 N 9.320896 14.625812 11.546016 11.681501 11.607765 11 C 7.236967 5.126596 4.672526 4.576508 5.108070 12 C 5.570758 5.288709 4.851399 3.002205 3.660249 13 C 4.248634 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354641 2.456302 2.517647 16 C 5.040972 2.343182 3.623920 2.777719 2.479171 17 C 6.330103 1.348810 4.079622 4.160378 3.809750 18 C 7.062352 2.369872 3.618818 5.045753 4.812637 19 C 6.726478 3.628205 2.370003 4.886908 4.847675 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389703 2.694516 22 C 1.766743 6.670660 4.151783 2.852438 2.983369 23 C 1.677543 8.414819 6.560969 4.408219 4.360305 24 C 2.557208 8.556311 6.030202 4.879666 4.868676 25 C 3.983337 9.783447 7.036878 6.335878 6.299933 26 C 4.663356 10.850060 8.385134 7.272696 7.202956 27 C 6.038855 12.026308 9.400726 8.610457 8.532541 28 C 6.743323 12.238442 9.259365 9.102745 9.041788 29 C 6.300862 11.310123 8.062344 8.381072 8.348374 30 C 4.997408 10.055084 6.859814 7.001898 6.985809 31 C 8.165394 13.547307 10.504463 10.525737 10.456958 32 H 8.269821 5.376447 5.224835 5.589616 6.057150 33 H 5.028002 5.671918 5.465522 2.679735 3.332820 34 H 4.752036 2.554217 4.517358 2.435547 1.977694 35 H 8.057368 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102453 2.178262 3.367578 3.651475 37 H 2.408503 9.185856 7.625046 5.178570 5.086253 38 H 4.370051 10.876797 8.763088 7.110867 7.027087 39 H 6.720559 12.875824 10.421624 9.388150 9.293745 40 H 7.134581 11.670601 8.200225 9.014036 8.993446 41 H 4.953979 9.391369 5.925825 6.578385 6.593962 42 H 4.884251 6.213839 2.329951 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521340 14.280696 13.506865 7.582463 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784111 14.312971 13 C 3.585191 2.425727 1.439029 4.671427 12.095537 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033020 16 C 4.138300 3.715541 3.436150 5.578208 12.897518 17 C 4.757053 4.279707 4.388904 6.619119 13.693692 18 C 5.456947 4.463543 4.867933 6.859410 13.674194 19 C 5.526809 4.016914 4.465652 6.151651 12.901874 20 C 4.936437 3.326760 3.467504 5.038746 12.098834 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838275 1.340324 8.877945 23 C 8.455288 7.935654 6.809325 2.298158 7.752017 24 C 8.845344 7.970600 6.993616 1.333216 6.837680 25 C 10.265274 9.271426 8.354730 2.431135 5.370336 26 C 11.273378 10.441002 9.440586 3.704970 4.818495 27 C 12.587586 11.656237 10.704676 4.844014 3.498975 28 C 12.977464 11.827706 10.998582 5.044046 2.586975 29 C 12.119046 10.814829 10.088303 4.204655 3.500518 30 C 10.751229 9.498059 8.739871 2.823619 4.818354 31 C 14.379801 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319628 33 H 2.146510 3.226647 2.126159 6.603863 14.047836 34 H 3.986475 4.119160 3.586333 5.784298 13.122812 35 H 6.247907 5.345057 5.864299 7.791816 14.362518 36 H 6.181413 4.673202 4.143823 2.546044 9.701613 37 H 9.188631 8.839947 7.658292 3.329761 7.685709 38 H 11.132359 10.508013 9.416586 4.059975 5.615696 39 H 13.392315 12.562949 11.561312 5.803264 3.480441 40 H 12.605006 11.152443 10.535513 4.841793 3.482103 41 H 10.143385 8.746089 8.096204 2.462911 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614608 11.875691 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080961 3.709536 3.552690 2.554554 1.394135 17 C 4.484300 4.662787 4.679485 3.816354 2.384609 18 C 4.846726 5.426298 5.059618 4.341483 2.786105 19 C 4.738312 5.332651 4.409823 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424267 22 C 6.771681 5.504811 3.566056 2.556314 3.607071 23 C 8.789599 7.190646 5.612025 4.708106 5.824184 24 C 8.969953 7.610520 5.671264 4.773333 5.745744 25 C 10.326184 9.035965 6.991590 6.140968 7.019849 26 C 11.444777 10.011470 8.102987 7.267982 8.220785 27 C 12.703120 11.331793 9.338384 8.525722 9.415225 28 C 12.949283 11.760142 9.600233 8.809932 9.569662 29 C 11.978226 10.948852 8.688755 7.912518 8.566130 30 C 10.639345 9.578976 7.349567 6.542394 7.238589 31 C 14.318978 13.167665 10.972410 10.203261 10.922439 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281672 3.495585 3.790406 2.785532 2.174619 35 H 5.599717 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628326 7.918283 6.519015 5.651597 6.784245 38 H 11.430541 9.852890 8.139608 7.309684 8.353093 39 H 13.576570 12.120242 10.213660 9.408486 10.341511 40 H 12.356102 11.481283 9.143650 8.407657 8.940228 41 H 9.922875 9.026762 6.719910 5.935849 6.508852 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494092 5.664221 6.081246 5.487405 4.281287 23 C 6.429537 7.627065 8.221846 7.786363 6.640499 24 C 6.543474 7.632160 7.996578 7.391342 6.289057 25 C 7.848117 8.849348 9.095738 8.427544 7.403946 26 C 8.959168 9.998068 10.338831 9.741053 8.707610 27 C 10.183656 11.160545 11.411614 10.768248 9.791994 28 C 10.425174 11.300918 11.382504 10.643292 9.750258 29 C 9.494054 10.304611 10.271428 9.460021 8.610633 30 C 8.171563 9.038184 9.071769 8.280078 7.361719 31 C 11.783897 12.612347 12.633539 11.873581 11.033583 32 H 4.727990 4.846748 5.039873 5.007647 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854803 4.842465 3.900621 2.686817 37 H 7.285803 8.490907 9.164011 8.798387 7.666068 38 H 8.994975 10.102166 10.580251 10.072921 8.995723 39 H 11.058394 12.059922 12.371561 11.771308 10.783246 40 H 9.913310 10.626435 10.454246 9.577040 8.820385 41 H 7.513250 8.310538 8.230667 7.364835 6.487231 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397113 27 C 7.201067 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250743 2.783362 29 C 6.455531 5.537604 4.960283 3.745630 2.413882 30 C 5.092597 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939826 11.272997 33 H 4.633324 5.291255 6.670196 7.267153 8.716173 34 H 3.878535 4.599703 6.240145 6.583235 7.950681 35 H 6.010102 7.079277 9.170707 8.914651 9.955225 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933630 38 H 6.184176 4.827421 2.704206 2.736313 2.159458 39 H 8.132166 6.856257 5.044680 4.638570 3.393261 40 H 6.936751 6.178775 5.902657 4.610815 3.394535 41 H 4.465576 3.770902 4.061394 2.659498 2.142540 42 H 2.684594 3.865847 6.051871 5.870067 7.065283 43 H 2.813235 3.526817 5.232936 5.433385 6.755121 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424151 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425283 13.664631 13.857842 12.840623 11.518284 33 H 9.578635 10.929129 11.474804 10.773131 9.402139 34 H 8.946396 10.225483 10.606851 9.789127 8.447529 35 H 11.194592 12.223427 12.142976 11.015372 9.868591 36 H 6.234872 7.305222 7.293868 6.206412 4.909556 37 H 2.874554 4.204853 5.250212 5.291667 4.305961 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260648 9.410575 9.524247 8.513319 7.227989 43 H 7.753525 9.007551 9.373742 8.572764 7.247298 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894423 4.154526 0.000000 34 H 11.991983 5.008644 3.572865 0.000000 35 H 13.351946 5.625597 7.021259 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511809 5.828156 37 H 6.580268 10.666581 7.292623 6.987965 10.097972 38 H 4.566925 12.444681 9.315159 8.853419 11.462993 39 H 2.665387 14.558781 11.651948 11.032064 13.184521 40 H 2.667073 13.164993 11.392963 10.308033 11.141445 41 H 4.583015 10.754254 8.960360 7.902966 9.013929 42 H 10.847426 4.578904 3.826683 4.525829 6.122991 43 H 10.749834 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585777 2.201810 0.000000 39 H 8.302168 4.645018 2.446184 0.000000 40 H 6.530823 6.313307 4.946017 4.292149 0.000000 41 H 4.103906 4.788130 4.288538 4.944315 2.472273 42 H 2.671266 7.020532 8.426190 10.337869 8.855484 43 H 3.372046 6.051961 7.701615 9.822237 9.108630 41 42 43 41 H 0.000000 42 H 6.496051 0.000000 43 H 6.740293 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355789 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825625486 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473707870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000065 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1951 1908. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001068 -0.000000252 -0.000000584 2 9 -0.000001816 0.000002710 0.000000662 3 9 0.000000862 -0.000000033 0.000000324 4 8 -0.000001557 0.000000077 -0.000000599 5 1 -0.000001710 0.000000651 -0.000000317 6 7 -0.000002451 -0.000000360 -0.000001164 7 7 -0.000000953 -0.000000549 -0.000000652 8 7 -0.000001253 -0.000000703 -0.000000880 9 7 0.000000659 -0.000000275 0.000000091 10 7 0.000003693 -0.000000754 0.000001076 11 6 -0.000001677 -0.000000374 -0.000000827 12 6 -0.000002173 -0.000000563 -0.000001149 13 6 -0.000000679 -0.000000869 -0.000000710 14 6 -0.000000697 -0.000000045 -0.000000322 15 6 -0.000000559 0.000000721 0.000000160 16 6 -0.000001255 0.000001407 0.000000219 17 6 -0.000001124 0.000002046 0.000000607 18 6 -0.000000305 0.000002062 0.000000930 19 6 0.000000392 0.000001388 0.000000853 20 6 0.000000235 0.000000715 0.000000495 21 6 0.000000009 -0.000000111 -0.000000094 22 6 -0.000000112 -0.000000221 -0.000000113 23 6 -0.000000477 -0.000000378 -0.000000381 24 6 0.000000436 -0.000000358 0.000000013 25 6 0.000001096 -0.000000449 0.000000191 26 6 0.000000902 -0.000000591 0.000000086 27 6 0.000001553 -0.000000639 0.000000278 28 6 0.000002451 -0.000000601 0.000000667 29 6 0.000002676 -0.000000509 0.000000837 30 6 0.000001992 -0.000000389 0.000000597 31 6 0.000003159 -0.000000718 0.000000840 32 1 -0.000001660 -0.000000212 -0.000000764 33 1 -0.000002570 -0.000000637 -0.000001344 34 1 -0.000001924 0.000001410 -0.000000043 35 1 -0.000000229 0.000002645 0.000001260 36 1 0.000000687 -0.000000198 0.000000178 37 1 -0.000000836 -0.000000433 -0.000000546 38 1 0.000000219 -0.000000639 -0.000000227 39 1 0.000001410 -0.000000776 0.000000157 40 1 0.000003354 -0.000000440 0.000001096 41 1 0.000002167 -0.000000297 0.000000697 42 1 -0.000000000 -0.000001084 -0.000000553 43 1 -0.000000871 -0.000001378 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001150 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 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 40 DE= 2.32D-11 DEPred=-1.11D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00098 0.00333 0.00513 0.00613 0.00992 Eigenvalues --- 0.01168 0.01343 0.01517 0.01626 0.01841 Eigenvalues --- 0.01876 0.01894 0.01963 0.02084 0.02119 Eigenvalues --- 0.02125 0.02158 0.02183 0.02188 0.02222 Eigenvalues --- 0.02225 0.02231 0.02253 0.02257 0.02273 Eigenvalues --- 0.02287 0.02381 0.02480 0.02494 0.02501 Eigenvalues --- 0.02658 0.03582 0.04689 0.05325 0.05516 Eigenvalues --- 0.05717 0.06377 0.06485 0.07218 0.07409 Eigenvalues --- 0.07954 0.08349 0.09158 0.11958 0.12767 Eigenvalues --- 0.14447 0.15780 0.15903 0.15963 0.15990 Eigenvalues --- 0.16004 0.16006 0.16016 0.16065 0.16100 Eigenvalues --- 0.16128 0.16580 0.19762 0.21850 0.22138 Eigenvalues --- 0.22921 0.23011 0.23091 0.23662 0.23814 Eigenvalues --- 0.23876 0.24293 0.24544 0.24919 0.25043 Eigenvalues --- 0.25101 0.25666 0.25806 0.25849 0.26288 Eigenvalues --- 0.28480 0.28760 0.32843 0.33950 0.34725 Eigenvalues --- 0.34922 0.35433 0.35526 0.35784 0.35841 Eigenvalues --- 0.35876 0.35921 0.35958 0.36121 0.36310 Eigenvalues --- 0.36354 0.36479 0.36770 0.38390 0.40718 Eigenvalues --- 0.41194 0.41490 0.42289 0.42508 0.42968 Eigenvalues --- 0.43859 0.45430 0.45785 0.46241 0.46705 Eigenvalues --- 0.47058 0.47206 0.47473 0.48467 0.49917 Eigenvalues --- 0.49936 0.52054 0.52249 0.52553 0.53401 Eigenvalues --- 0.53985 0.54920 0.55782 0.56801 0.57781 Eigenvalues --- 0.60488 0.67597 1.28904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.96151140D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.83696420D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08078 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08116 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00000 0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94531 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00000 -0.00000 2.24378 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11473 -0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08782 -0.00000 0.00000 -0.00004 -0.00004 -3.08787 D80 0.05483 -0.00000 0.00000 -0.00004 -0.00004 0.05479 D81 0.06417 -0.00000 0.00000 -0.00005 -0.00005 0.06413 D82 -3.07636 -0.00000 0.00000 -0.00004 -0.00004 -3.07640 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.435421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233574 5.343779 7.762171 2 9 0 -0.194410 7.364152 1.412222 3 9 0 2.991348 10.101034 4.849273 4 8 0 2.755390 5.899210 5.089572 5 1 0 1.812190 5.708050 5.018232 6 7 0 4.877954 6.224329 1.533471 7 7 0 4.822025 8.232277 2.564653 8 7 0 4.703351 7.230565 3.463963 9 7 0 1.900428 7.716657 8.766761 10 7 0 -0.131170 9.169926 15.925976 11 6 0 4.927763 7.576514 1.427350 12 6 0 4.727054 6.045535 2.830286 13 6 0 4.437390 7.514117 4.849484 14 6 0 2.941736 7.292269 5.172581 15 6 0 2.057497 8.057054 4.146134 16 6 0 1.276719 7.346037 3.235941 17 6 0 0.554447 8.056571 2.294865 18 6 0 0.537350 9.448222 2.270984 19 6 0 1.343645 10.155236 3.146612 20 6 0 2.095433 9.442816 4.036932 21 6 0 2.587092 7.820918 6.500032 22 6 0 2.230950 7.104865 7.620928 23 6 0 1.795340 5.502574 9.373657 24 6 0 1.660193 6.847936 9.749144 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083404 6.438393 12.146898 27 6 0 0.720688 6.909107 13.394996 28 6 0 0.549307 8.281626 13.593528 29 6 0 0.744356 9.176111 12.536721 30 6 0 1.106496 8.695387 11.293533 31 6 0 0.173848 8.771805 14.881149 32 1 0 5.052073 8.090975 0.489005 33 1 0 4.635066 5.108507 3.351010 34 1 0 1.258576 6.267408 3.203872 35 1 0 -0.148967 9.934296 1.583841 36 1 0 2.595199 8.894971 6.619389 37 1 0 1.646563 4.628499 9.985833 38 1 0 1.216339 5.374985 12.012068 39 1 0 0.571080 6.221921 14.214373 40 1 0 0.611025 10.236048 12.695252 41 1 0 1.258921 9.376327 10.469665 42 1 0 4.715618 8.544810 5.032924 43 1 0 5.023332 6.850333 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092170 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799904 4.446620 4.551622 0.965017 0.000000 6 N 6.823842 5.200267 5.438995 4.154135 4.670012 7 N 6.485191 5.219805 3.473200 4.011159 4.631509 8 N 5.304182 5.311832 3.617959 2.865251 3.618372 9 N 2.598219 7.655185 4.714029 4.189964 4.253676 10 N 9.320897 14.625795 11.546013 11.681501 11.607761 11 C 7.236969 5.126596 4.672522 4.576507 5.108070 12 C 5.570762 5.288711 4.851397 3.002206 3.660250 13 C 4.248637 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517648 16 C 5.040969 2.343182 3.623920 2.777719 2.479171 17 C 6.330098 1.348810 4.079622 4.160378 3.809750 18 C 7.062349 2.369872 3.618818 5.045753 4.812637 19 C 6.726476 3.628205 2.370003 4.886908 4.847676 20 C 5.540631 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670655 4.151783 2.852439 2.983367 23 C 1.677543 8.414810 6.560969 4.408220 4.360302 24 C 2.557209 8.556302 6.030203 4.879667 4.868672 25 C 3.983338 9.783435 7.036878 6.335879 6.299929 26 C 4.663358 10.850029 8.385137 7.272697 7.202945 27 C 6.038857 12.026278 9.400727 8.610457 8.532531 28 C 6.743324 12.238427 9.259363 9.102746 9.041785 29 C 6.300863 11.310127 8.062339 8.381072 8.348377 30 C 4.997409 10.055091 6.859810 7.001899 6.985813 31 C 8.165395 13.547291 10.504460 10.525737 10.456954 32 H 8.269822 5.376447 5.224831 5.589615 6.057150 33 H 5.028007 5.671920 5.465521 2.679737 3.332823 34 H 4.752032 2.554217 4.517358 2.435546 1.977694 35 H 8.057363 2.576268 4.533478 6.083366 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185848 7.625047 5.178570 5.086249 38 H 4.370053 10.876752 8.763094 7.110868 7.027070 39 H 6.720561 12.875782 10.421627 9.388150 9.293731 40 H 7.134582 11.670617 8.200217 9.014036 8.993454 41 H 4.953979 9.391395 5.925817 6.578386 6.593973 42 H 4.884253 6.213841 2.329951 3.293160 4.059226 43 H 3.905507 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521342 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095541 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635810 12.033013 16 C 4.138300 3.715541 3.436151 5.578203 12.897507 17 C 4.757053 4.279706 4.388905 6.619113 13.693678 18 C 5.456945 4.463542 4.867933 6.859404 13.674179 19 C 5.526807 4.016911 4.465651 6.151646 12.901862 20 C 4.936435 3.326757 3.467504 5.038744 12.098826 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935656 6.809329 2.298158 7.752019 24 C 8.845347 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271428 8.354734 2.431134 5.370337 26 C 11.273388 10.441013 9.440599 3.704972 4.818494 27 C 12.587595 11.656246 10.704688 4.844015 3.498975 28 C 12.977466 11.827707 10.998586 5.044045 2.586975 29 C 12.119042 10.814821 10.088297 4.204653 3.500518 30 C 10.751225 9.498051 8.739865 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047843 34 H 3.986477 4.119161 3.586335 5.784292 13.122802 35 H 6.247906 5.345056 5.864300 7.791809 14.362500 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685713 38 H 11.132376 10.508032 9.416609 4.059978 5.615695 39 H 13.392329 12.562964 11.561330 5.803265 3.480441 40 H 12.604997 11.152429 10.535500 4.841790 3.482104 41 H 10.143375 8.746072 8.096187 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939041 43 H 4.000195 3.234112 2.078038 4.614613 11.875699 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709538 3.552691 2.554554 1.394135 17 C 4.484299 4.662788 4.679486 3.816354 2.384609 18 C 4.846724 5.426298 5.059619 4.341483 2.786105 19 C 4.738309 5.332650 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190651 5.612030 4.708107 5.824181 24 C 8.969955 7.610524 5.671269 4.773333 5.745740 25 C 10.326186 9.035969 6.991595 6.140968 7.019844 26 C 11.444786 10.011483 8.103003 7.267985 8.220775 27 C 12.703128 11.331806 9.338398 8.525724 9.415215 28 C 12.949283 11.760147 9.600238 8.809931 9.569656 29 C 11.978219 10.948848 8.688748 7.912515 8.566130 30 C 10.639338 9.578972 7.349559 6.542392 7.238589 31 C 14.318978 13.167670 10.972414 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495588 3.790407 2.785532 2.174619 35 H 5.599715 6.360162 6.128324 5.423265 3.867540 36 H 5.842640 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651596 6.784242 38 H 11.430557 9.852912 8.139635 7.309689 8.353080 39 H 13.576582 12.120259 10.213681 9.408489 10.341498 40 H 12.356090 11.481274 9.143635 8.407653 8.940230 41 H 9.922862 9.026751 6.719890 5.935845 6.508858 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664217 6.081242 5.487402 4.281286 23 C 6.429532 7.627058 8.221840 7.786359 6.640497 24 C 6.543467 7.632152 7.996570 7.391337 6.289054 25 C 7.848109 8.849338 9.095728 8.427536 7.403942 26 C 8.959149 9.998043 10.338807 9.741037 8.707601 27 C 10.183637 11.160521 11.411589 10.768231 9.791985 28 C 10.425165 11.300906 11.382491 10.643282 9.750251 29 C 9.494056 10.304614 10.271430 9.460020 8.610631 30 C 8.171567 9.038190 9.071774 8.280079 7.361719 31 C 11.783887 12.612334 12.633525 11.873570 11.033575 32 H 4.727990 4.846747 5.039870 5.007642 4.812169 33 H 4.037113 5.143732 6.065547 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686816 37 H 7.285797 8.490900 9.164005 8.798382 7.666065 38 H 8.994948 10.102130 10.580218 10.072900 8.995713 39 H 11.058370 12.059888 12.371528 11.771286 10.783234 40 H 9.913318 10.626447 10.454256 9.577045 8.820385 41 H 7.513265 8.310559 8.230687 7.364848 6.487236 42 H 4.061063 5.005067 5.089439 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157184 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670203 7.267159 8.716179 34 H 3.878533 4.599699 6.240139 6.583228 7.950673 35 H 6.010101 7.079272 9.170699 8.914642 9.955214 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865849 6.051875 5.870071 7.065288 43 H 2.813236 3.526821 5.232943 5.433393 6.755129 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840615 11.518277 33 H 9.578651 10.929143 11.474811 10.773129 9.402137 34 H 8.946376 10.225464 10.606842 9.789130 8.447534 35 H 11.194564 12.223397 12.142960 11.015373 9.868596 36 H 6.234875 7.305224 7.293866 6.206407 4.909551 37 H 2.874555 4.204855 5.250216 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260666 9.410592 9.524251 8.513310 7.227978 43 H 7.753551 9.007574 9.373750 8.572757 7.247289 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991974 5.008644 3.572868 0.000000 35 H 13.351928 5.625594 7.021260 4.248734 0.000000 36 H 8.610156 6.653137 5.401913 4.511807 5.828154 37 H 6.580273 10.666582 7.292629 6.987958 10.097964 38 H 4.566924 12.444695 9.315182 8.853391 11.462953 39 H 2.665387 14.558791 11.651967 11.032038 13.184481 40 H 2.667073 13.164980 11.392956 10.308042 11.141459 41 H 4.583015 10.754241 8.960351 7.902982 9.013952 42 H 10.847430 4.578904 3.826683 4.525830 6.122992 43 H 10.749843 5.144614 2.779309 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585784 2.201809 0.000000 39 H 8.302171 4.645020 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103897 4.788134 4.288538 4.944314 2.472272 42 H 2.671266 7.020535 8.426221 10.337893 8.855464 43 H 3.372047 6.051967 7.701656 9.822269 9.108612 41 42 43 41 H 0.000000 42 H 6.496024 0.000000 43 H 6.740267 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827053425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475135796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000042 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2014 747. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2775 1224. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001090 -0.000000188 -0.000000561 2 9 -0.000001810 0.000002704 0.000000651 3 9 0.000000864 -0.000000034 0.000000333 4 8 -0.000001523 0.000000069 -0.000000567 5 1 -0.000001734 0.000000662 -0.000000332 6 7 -0.000002388 -0.000000334 -0.000001202 7 7 -0.000000968 -0.000000569 -0.000000639 8 7 -0.000001226 -0.000000740 -0.000000923 9 7 0.000000646 -0.000000239 0.000000064 10 7 0.000003711 -0.000000763 0.000001059 11 6 -0.000001704 -0.000000364 -0.000000852 12 6 -0.000002238 -0.000000526 -0.000001054 13 6 -0.000000688 -0.000000871 -0.000000663 14 6 -0.000000756 -0.000000044 -0.000000261 15 6 -0.000000538 0.000000680 0.000000156 16 6 -0.000001269 0.000001398 0.000000195 17 6 -0.000001119 0.000002130 0.000000620 18 6 -0.000000297 0.000002040 0.000000945 19 6 0.000000343 0.000001326 0.000000828 20 6 0.000000280 0.000000771 0.000000466 21 6 0.000000046 -0.000000190 -0.000000168 22 6 -0.000000039 -0.000000256 -0.000000110 23 6 -0.000000502 -0.000000395 -0.000000409 24 6 0.000000386 -0.000000379 0.000000029 25 6 0.000001139 -0.000000426 0.000000199 26 6 0.000000903 -0.000000604 0.000000073 27 6 0.000001578 -0.000000614 0.000000287 28 6 0.000002465 -0.000000638 0.000000640 29 6 0.000002647 -0.000000500 0.000000846 30 6 0.000002008 -0.000000403 0.000000567 31 6 0.000003117 -0.000000685 0.000000896 32 1 -0.000001652 -0.000000214 -0.000000772 33 1 -0.000002582 -0.000000651 -0.000001338 34 1 -0.000001936 0.000001419 -0.000000041 35 1 -0.000000224 0.000002646 0.000001264 36 1 0.000000690 -0.000000171 0.000000192 37 1 -0.000000833 -0.000000430 -0.000000519 38 1 0.000000244 -0.000000658 -0.000000253 39 1 0.000001414 -0.000000778 0.000000163 40 1 0.000003346 -0.000000436 0.000001095 41 1 0.000002148 -0.000000298 0.000000692 42 1 0.000000004 -0.000001071 -0.000000553 43 1 -0.000000863 -0.000001375 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003711 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000018 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 41 DE= 8.64D-12 DEPred=-4.44D-12 R=-1.95D+00 Trust test=-1.95D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00096 0.00340 0.00520 0.00615 0.00986 Eigenvalues --- 0.01170 0.01345 0.01518 0.01626 0.01841 Eigenvalues --- 0.01878 0.01893 0.01967 0.02080 0.02119 Eigenvalues --- 0.02125 0.02157 0.02183 0.02188 0.02222 Eigenvalues --- 0.02225 0.02231 0.02253 0.02256 0.02269 Eigenvalues --- 0.02288 0.02381 0.02481 0.02492 0.02502 Eigenvalues --- 0.02659 0.03581 0.04684 0.05331 0.05513 Eigenvalues --- 0.05729 0.06388 0.06515 0.07235 0.07403 Eigenvalues --- 0.07955 0.08346 0.09155 0.11933 0.12761 Eigenvalues --- 0.14394 0.15779 0.15907 0.15966 0.15989 Eigenvalues --- 0.16004 0.16006 0.16015 0.16064 0.16098 Eigenvalues --- 0.16130 0.16589 0.19801 0.21805 0.22121 Eigenvalues --- 0.22921 0.23009 0.23091 0.23679 0.23817 Eigenvalues --- 0.23889 0.24300 0.24564 0.24911 0.25036 Eigenvalues --- 0.25111 0.25663 0.25824 0.25851 0.26298 Eigenvalues --- 0.28481 0.28785 0.32853 0.33901 0.34725 Eigenvalues --- 0.34924 0.35440 0.35527 0.35782 0.35842 Eigenvalues --- 0.35876 0.35921 0.35958 0.36123 0.36312 Eigenvalues --- 0.36360 0.36477 0.36772 0.38438 0.40722 Eigenvalues --- 0.41170 0.41504 0.42319 0.42521 0.42968 Eigenvalues --- 0.43875 0.45429 0.45826 0.46246 0.46704 Eigenvalues --- 0.47060 0.47199 0.47488 0.48416 0.49905 Eigenvalues --- 0.49955 0.52069 0.52246 0.52549 0.53405 Eigenvalues --- 0.53955 0.54944 0.55785 0.56809 0.57783 Eigenvalues --- 0.60492 0.67514 1.28907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.35217638D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.62144682D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 -0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24378 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08787 0.00000 0.00000 0.00003 0.00003 -3.08784 D80 0.05479 0.00000 0.00000 0.00003 0.00003 0.05481 D81 0.06413 0.00000 0.00000 0.00003 0.00003 0.06416 D82 -3.07640 0.00000 0.00000 0.00003 0.00003 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-1.851100D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233562 5.343779 7.762169 2 9 0 -0.194405 7.364165 1.412212 3 9 0 2.991352 10.101033 4.849274 4 8 0 2.755380 5.899211 5.089570 5 1 0 1.812180 5.708054 5.018228 6 7 0 4.877955 6.224322 1.533475 7 7 0 4.822031 8.232271 2.564657 8 7 0 4.703350 7.230559 3.463967 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131161 9.169923 15.925980 11 6 0 4.927770 7.576507 1.427355 12 6 0 4.727049 6.045529 2.830290 13 6 0 4.437387 7.514111 4.849487 14 6 0 2.941731 7.292269 5.172581 15 6 0 2.057497 8.057058 4.146132 16 6 0 1.276719 7.346044 3.235936 17 6 0 0.554452 8.056580 2.294858 18 6 0 0.537360 9.448231 2.270978 19 6 0 1.343655 10.155242 3.146609 20 6 0 2.095439 9.442819 4.036930 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230943 7.104865 7.620927 23 6 0 1.795331 5.502574 9.373655 24 6 0 1.660188 6.847937 9.749143 25 6 0 1.278786 7.323853 11.084019 26 6 0 1.083434 6.438395 12.146906 27 6 0 0.720721 6.909108 13.395004 28 6 0 0.549312 8.281625 13.593530 29 6 0 0.744328 9.176108 12.536716 30 6 0 1.106466 8.695385 11.293527 31 6 0 0.173855 8.771802 14.881152 32 1 0 5.052085 8.090968 0.489010 33 1 0 4.635056 5.108501 3.351013 34 1 0 1.258573 6.267415 3.203865 35 1 0 -0.148954 9.934308 1.583834 36 1 0 2.595197 8.894971 6.619388 37 1 0 1.646550 4.628500 9.985831 38 1 0 1.216394 5.374989 12.012080 39 1 0 0.571138 6.221924 14.214388 40 1 0 0.610975 10.236043 12.695242 41 1 0 1.258867 9.376323 10.469653 42 1 0 4.715618 8.544804 5.032927 43 1 0 5.023325 6.850325 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200268 5.438997 4.154135 4.670013 7 N 6.485190 5.219805 3.473203 4.011160 4.631510 8 N 5.304180 5.311831 3.617960 2.865251 3.618372 9 N 2.598219 7.655191 4.714029 4.189964 4.253678 10 N 9.320896 14.625807 11.546015 11.681501 11.607763 11 C 7.236967 5.126597 4.672524 4.576508 5.108071 12 C 5.570759 5.288710 4.851398 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812637 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670659 4.151783 2.852438 2.983368 23 C 1.677543 8.414817 6.560969 4.408220 4.360304 24 C 2.557208 8.556309 6.030203 4.879667 4.868674 25 C 3.983338 9.783444 7.036878 6.335878 6.299931 26 C 4.663357 10.850049 8.385135 7.272696 7.202952 27 C 6.038856 12.026298 9.400726 8.610457 8.532537 28 C 6.743324 12.238438 9.259364 9.102745 9.041787 29 C 6.300862 11.310126 8.062342 8.381072 8.348375 30 C 4.997409 10.055088 6.859813 7.001899 6.985810 31 C 8.165394 13.547303 10.504462 10.525737 10.456956 32 H 8.269822 5.376449 5.224834 5.589616 6.057151 33 H 5.028003 5.671918 5.465521 2.679735 3.332821 34 H 4.752035 2.554217 4.517358 2.435547 1.977695 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408502 9.185854 7.625046 5.178570 5.086251 38 H 4.370052 10.876781 8.763090 7.110867 7.027080 39 H 6.720560 12.875810 10.421626 9.388150 9.293740 40 H 7.134581 11.670608 8.200222 9.014036 8.993449 41 H 4.953979 9.391380 5.925822 6.578385 6.593966 42 H 4.884252 6.213840 2.329951 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189735 2.854643 4.635812 12.033018 16 C 4.138301 3.715542 3.436151 5.578206 12.897515 17 C 4.757054 4.279707 4.388905 6.619117 13.693688 18 C 5.456947 4.463543 4.867933 6.859408 13.674189 19 C 5.526809 4.016914 4.465652 6.151649 12.901870 20 C 4.936437 3.326759 3.467504 5.038745 12.098831 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752017 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265275 9.271426 8.354732 2.431135 5.370336 26 C 11.273382 10.441005 9.440590 3.704971 4.818494 27 C 12.587590 11.656240 10.704680 4.844014 3.498975 28 C 12.977465 11.827706 10.998583 5.044046 2.586975 29 C 12.119044 10.814826 10.088300 4.204654 3.500518 30 C 10.751227 9.498056 8.739868 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047838 34 H 3.986476 4.119161 3.586334 5.784296 13.122809 35 H 6.247908 5.345057 5.864300 7.791813 14.362512 36 H 6.181413 4.673201 4.143822 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685711 38 H 11.132365 10.508020 9.416594 4.059976 5.615696 39 H 13.392320 12.562954 11.561318 5.803264 3.480441 40 H 12.605002 11.152438 10.535508 4.841792 3.482103 41 H 10.143381 8.746083 8.096197 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709537 3.552691 2.554554 1.394135 17 C 4.484300 4.662787 4.679486 3.816354 2.384609 18 C 4.846727 5.426298 5.059619 4.341483 2.786106 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444780 10.011474 8.102992 7.267983 8.220782 27 C 12.703123 11.331798 9.338389 8.525723 9.415222 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978223 10.948850 8.688752 7.912517 8.566131 30 C 10.639342 9.578974 7.349564 6.542394 7.238589 31 C 14.318977 13.167666 10.972411 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495586 3.790407 2.785532 2.174619 35 H 5.599718 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651597 6.784245 38 H 11.430547 9.852898 8.139618 7.309685 8.353088 39 H 13.576574 12.120248 10.213667 9.408487 10.341507 40 H 12.356098 11.481279 9.143643 8.407656 8.940229 41 H 9.922870 9.026758 6.719902 5.935848 6.508855 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270905 2.989840 22 C 4.494091 5.664220 6.081245 5.487404 4.281287 23 C 6.429536 7.627063 8.221844 7.786362 6.640499 24 C 6.543472 7.632158 7.996576 7.391340 6.289056 25 C 7.848115 8.849345 9.095735 8.427541 7.403945 26 C 8.959161 9.998059 10.338823 9.741048 8.707607 27 C 10.183650 11.160537 11.411605 10.768242 9.791991 28 C 10.425171 11.300914 11.382500 10.643288 9.750255 29 C 9.494056 10.304613 10.271430 9.460021 8.610633 30 C 8.171565 9.038187 9.071772 8.280079 7.361719 31 C 11.783894 12.612343 12.633534 11.873577 11.033580 32 H 4.727991 4.846749 5.039873 5.007646 4.812172 33 H 4.037111 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686817 37 H 7.285802 8.490906 9.164010 8.798385 7.666067 38 H 8.994965 10.102153 10.580239 10.072913 8.995719 39 H 11.058386 12.059910 12.371549 11.771300 10.783241 40 H 9.913314 10.626441 10.454250 9.577042 8.820386 41 H 7.513256 8.310547 8.230675 7.364840 6.487233 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939827 11.272997 33 H 4.633325 5.291256 6.670198 7.267155 8.716175 34 H 3.878534 4.599702 6.240144 6.583233 7.950679 35 H 6.010101 7.079275 9.170704 8.914648 9.955221 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184178 4.827422 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232937 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425286 13.664633 13.857842 12.840620 11.518282 33 H 9.578641 10.929133 11.474806 10.773130 9.402138 34 H 8.946389 10.225477 10.606848 9.789129 8.447532 35 H 11.194582 12.223416 12.142971 11.015373 9.868593 36 H 6.234873 7.305223 7.293867 6.206410 4.909554 37 H 2.874554 4.204854 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260654 9.410581 9.524248 8.513315 7.227984 43 H 7.753534 9.007559 9.373744 8.572760 7.247294 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008645 3.572866 0.000000 35 H 13.351940 5.625598 7.021260 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828155 37 H 6.580270 10.666582 7.292625 6.987963 10.097969 38 H 4.566925 12.444686 9.315167 8.853409 11.462978 39 H 2.665387 14.558785 11.651954 11.032055 13.184507 40 H 2.667073 13.164988 11.392960 10.308037 11.141451 41 H 4.583015 10.754249 8.960356 7.902973 9.013938 42 H 10.847427 4.578904 3.826683 4.525829 6.122991 43 H 10.749837 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201809 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530820 6.313309 4.946017 4.292149 0.000000 41 H 4.103902 4.788132 4.288538 4.944314 2.472272 42 H 2.671266 7.020532 8.426201 10.337877 8.855476 43 H 3.372047 6.051962 7.701630 9.822248 9.108622 41 42 43 41 H 0.000000 42 H 6.496040 0.000000 43 H 6.740282 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825928886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474011273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1930. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1930. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2876 225. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001081 -0.000000257 -0.000000541 2 9 -0.000001813 0.000002708 0.000000667 3 9 0.000000902 0.000000013 0.000000364 4 8 -0.000001572 0.000000076 -0.000000591 5 1 -0.000001702 0.000000652 -0.000000334 6 7 -0.000002471 -0.000000355 -0.000001146 7 7 -0.000000938 -0.000000564 -0.000000656 8 7 -0.000001275 -0.000000691 -0.000000853 9 7 0.000000643 -0.000000296 0.000000131 10 7 0.000003693 -0.000000758 0.000001069 11 6 -0.000001674 -0.000000367 -0.000000841 12 6 -0.000002150 -0.000000573 -0.000001166 13 6 -0.000000671 -0.000000875 -0.000000728 14 6 -0.000000690 -0.000000040 -0.000000326 15 6 -0.000000553 0.000000689 0.000000166 16 6 -0.000001260 0.000001399 0.000000218 17 6 -0.000001132 0.000002033 0.000000598 18 6 -0.000000311 0.000002061 0.000000925 19 6 0.000000389 0.000001447 0.000000849 20 6 0.000000201 0.000000674 0.000000452 21 6 0.000000002 -0.000000136 -0.000000062 22 6 -0.000000097 -0.000000210 -0.000000124 23 6 -0.000000481 -0.000000356 -0.000000389 24 6 0.000000443 -0.000000362 -0.000000036 25 6 0.000001101 -0.000000461 0.000000201 26 6 0.000000908 -0.000000593 0.000000056 27 6 0.000001564 -0.000000690 0.000000270 28 6 0.000002451 -0.000000611 0.000000660 29 6 0.000002682 -0.000000474 0.000000792 30 6 0.000002002 -0.000000404 0.000000582 31 6 0.000003142 -0.000000688 0.000000909 32 1 -0.000001661 -0.000000211 -0.000000760 33 1 -0.000002567 -0.000000637 -0.000001341 34 1 -0.000001920 0.000001417 -0.000000036 35 1 -0.000000223 0.000002641 0.000001260 36 1 0.000000692 -0.000000195 0.000000175 37 1 -0.000000834 -0.000000408 -0.000000556 38 1 0.000000222 -0.000000628 -0.000000227 39 1 0.000001406 -0.000000774 0.000000164 40 1 0.000003352 -0.000000433 0.000001102 41 1 0.000002163 -0.000000301 0.000000703 42 1 -0.000000000 -0.000001087 -0.000000552 43 1 -0.000000880 -0.000001375 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001150 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 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 42 DE= -2.50D-11 DEPred=-1.85D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00096 0.00331 0.00515 0.00614 0.00991 Eigenvalues --- 0.01170 0.01343 0.01519 0.01626 0.01841 Eigenvalues --- 0.01877 0.01898 0.01963 0.02085 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02225 0.02232 0.02254 0.02257 0.02275 Eigenvalues --- 0.02289 0.02385 0.02480 0.02494 0.02502 Eigenvalues --- 0.02662 0.03584 0.04694 0.05325 0.05517 Eigenvalues --- 0.05728 0.06388 0.06500 0.07234 0.07410 Eigenvalues --- 0.07954 0.08349 0.09157 0.11946 0.12768 Eigenvalues --- 0.14421 0.15778 0.15907 0.15964 0.15990 Eigenvalues --- 0.16004 0.16006 0.16016 0.16063 0.16101 Eigenvalues --- 0.16131 0.16591 0.19787 0.21820 0.22132 Eigenvalues --- 0.22926 0.23008 0.23099 0.23671 0.23817 Eigenvalues --- 0.23891 0.24304 0.24568 0.24919 0.25040 Eigenvalues --- 0.25105 0.25677 0.25846 0.25852 0.26314 Eigenvalues --- 0.28491 0.28803 0.32867 0.33935 0.34741 Eigenvalues --- 0.34923 0.35435 0.35528 0.35783 0.35841 Eigenvalues --- 0.35876 0.35920 0.35958 0.36125 0.36316 Eigenvalues --- 0.36364 0.36477 0.36771 0.38421 0.40733 Eigenvalues --- 0.41180 0.41501 0.42310 0.42536 0.42969 Eigenvalues --- 0.43882 0.45429 0.45811 0.46245 0.46700 Eigenvalues --- 0.47065 0.47186 0.47482 0.48349 0.49908 Eigenvalues --- 0.49966 0.52079 0.52245 0.52550 0.53430 Eigenvalues --- 0.53923 0.54938 0.55749 0.56828 0.57766 Eigenvalues --- 0.60497 0.67505 1.28908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.98223079D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.59531375D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00000 -0.00000 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00004 -0.00004 -3.08788 D80 0.05481 -0.00000 0.00000 -0.00004 -0.00004 0.05478 D81 0.06416 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.441752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233579 5.343779 7.762172 2 9 0 -0.194413 7.364146 1.412226 3 9 0 2.991345 10.101034 4.849272 4 8 0 2.755394 5.899210 5.089572 5 1 0 1.812195 5.708049 5.018233 6 7 0 4.877954 6.224332 1.533469 7 7 0 4.822023 8.232280 2.564651 8 7 0 4.703352 7.230568 3.463962 9 7 0 1.900429 7.716657 8.766761 10 7 0 -0.131175 9.169927 15.925974 11 6 0 4.927760 7.576517 1.427348 12 6 0 4.727056 6.045538 2.830285 13 6 0 4.437392 7.514119 4.849483 14 6 0 2.941739 7.292269 5.172581 15 6 0 2.057497 8.057053 4.146135 16 6 0 1.276719 7.346034 3.235943 17 6 0 0.554444 8.056566 2.294868 18 6 0 0.537345 9.448217 2.270986 19 6 0 1.343641 10.155234 3.146613 20 6 0 2.095431 9.442814 4.036932 21 6 0 2.587094 7.820919 6.500032 22 6 0 2.230953 7.104865 7.620928 23 6 0 1.795343 5.502574 9.373657 24 6 0 1.660194 6.847936 9.749144 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083391 6.438392 12.146895 27 6 0 0.720674 6.909106 13.394992 28 6 0 0.549306 8.281627 13.593527 29 6 0 0.744368 9.176113 12.536724 30 6 0 1.106509 8.695388 11.293535 31 6 0 0.173845 8.771805 14.881147 32 1 0 5.052067 8.090978 0.489003 33 1 0 4.635071 5.108510 3.351009 34 1 0 1.258577 6.267405 3.203874 35 1 0 -0.148973 9.934290 1.583845 36 1 0 2.595201 8.894971 6.619389 37 1 0 1.646568 4.628498 9.985834 38 1 0 1.216315 5.374983 12.012062 39 1 0 0.571054 6.221920 14.214367 40 1 0 0.611047 10.236051 12.695257 41 1 0 1.258945 9.376329 10.469670 42 1 0 4.715619 8.544813 5.032922 43 1 0 5.023336 6.850336 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823843 5.200268 5.438994 4.154135 4.670011 7 N 6.485191 5.219805 3.473199 4.011159 4.631509 8 N 5.304183 5.311832 3.617959 2.865251 3.618371 9 N 2.598218 7.655183 4.714029 4.189964 4.253676 10 N 9.320897 14.625790 11.546013 11.681501 11.607760 11 C 7.236969 5.126596 4.672521 4.576507 5.108069 12 C 5.570763 5.288712 4.851397 3.002206 3.660250 13 C 4.248638 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479170 17 C 6.330097 1.348810 4.079622 4.160378 3.809749 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670653 4.151783 2.852439 2.983367 23 C 1.677543 8.414807 6.560969 4.408220 4.360301 24 C 2.557209 8.556298 6.030203 4.879667 4.868672 25 C 3.983338 9.783431 7.036878 6.335879 6.299929 26 C 4.663358 10.850020 8.385138 7.272696 7.202942 27 C 6.038857 12.026268 9.400728 8.610457 8.532529 28 C 6.743325 12.238423 9.259363 9.102746 9.041784 29 C 6.300863 11.310127 8.062338 8.381073 8.348379 30 C 4.997409 10.055092 6.859809 7.001899 6.985815 31 C 8.165395 13.547286 10.504460 10.525737 10.456953 32 H 8.269822 5.376446 5.224829 5.589615 6.057148 33 H 5.028009 5.671922 5.465521 2.679738 3.332824 34 H 4.752030 2.554217 4.517359 2.435547 1.977693 35 H 8.057361 2.576268 4.533478 6.083366 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185844 7.625047 5.178569 5.086248 38 H 4.370053 10.876739 8.763096 7.110868 7.027065 39 H 6.720561 12.875769 10.421628 9.388150 9.293728 40 H 7.134582 11.670621 8.200215 9.014036 8.993456 41 H 4.953980 9.391401 5.925815 6.578386 6.593977 42 H 4.884254 6.213842 2.329951 3.293160 4.059226 43 H 3.905509 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280696 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033011 16 C 4.138300 3.715541 3.436152 5.578201 12.897504 17 C 4.757053 4.279706 4.388905 6.619110 13.693674 18 C 5.456945 4.463541 4.867933 6.859402 13.674175 19 C 5.526807 4.016911 4.465651 6.151645 12.901859 20 C 4.936435 3.326756 3.467503 5.038743 12.098824 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273391 10.441015 9.440603 3.704972 4.818494 27 C 12.587598 11.656249 10.704692 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119041 10.814819 10.088296 4.204653 3.500518 30 C 10.751224 9.498049 8.739863 2.823617 4.818354 31 C 14.379804 13.175459 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603868 14.047845 34 H 3.986477 4.119161 3.586335 5.784291 13.122799 35 H 6.247906 5.345056 5.864300 7.791806 14.362494 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658297 3.329761 7.685714 38 H 11.132380 10.508037 9.416615 4.059978 5.615695 39 H 13.392332 12.562968 11.561335 5.803265 3.480441 40 H 12.604994 11.152425 10.535497 4.841790 3.482104 41 H 10.143372 8.746067 8.096183 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748967 11.939043 43 H 4.000195 3.234112 2.078038 4.614615 11.875702 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982603 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709538 3.552691 2.554554 1.394135 17 C 4.484298 4.662788 4.679486 3.816354 2.384609 18 C 4.846724 5.426299 5.059619 4.341483 2.786105 19 C 4.738308 5.332651 4.409824 3.854222 2.431254 20 C 4.279612 4.463511 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789602 7.190652 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035971 6.991596 6.140968 7.019843 26 C 11.444788 10.011486 8.103008 7.267985 8.220772 27 C 12.703130 11.331809 9.338402 8.525724 9.415212 28 C 12.949284 11.760148 9.600239 8.809931 9.569654 29 C 11.978218 10.948848 8.688747 7.912515 8.566129 30 C 10.639337 9.578971 7.349557 6.542392 7.238589 31 C 14.318978 13.167671 10.972415 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198781 4.726861 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495588 3.790407 2.785532 2.174619 35 H 5.599715 6.360162 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918288 6.519019 5.651596 6.784241 38 H 11.430561 9.852917 8.139642 7.309690 8.353076 39 H 13.576585 12.120263 10.213687 9.408490 10.341495 40 H 12.356087 11.481272 9.143631 8.407652 8.940231 41 H 9.922858 9.026748 6.719885 5.935844 6.508860 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494087 5.664216 6.081241 5.487401 4.281285 23 C 6.429530 7.627055 8.221837 7.786357 6.640496 24 C 6.543465 7.632149 7.996568 7.391335 6.289053 25 C 7.848107 8.849334 9.095725 8.427534 7.403940 26 C 8.959143 9.998035 10.338800 9.741032 8.707599 27 C 10.183632 11.160513 11.411582 10.768226 9.791982 28 C 10.425162 11.300902 11.382487 10.643279 9.750249 29 C 9.494056 10.304614 10.271429 9.460020 8.610630 30 C 8.171568 9.038191 9.071775 8.280080 7.361719 31 C 11.783884 12.612330 12.633520 11.873567 11.033574 32 H 4.727989 4.846746 5.039868 5.007641 4.812168 33 H 4.037114 5.143733 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686816 37 H 7.285795 8.490898 9.164002 8.798381 7.666064 38 H 8.994940 10.102120 10.580208 10.072893 8.995709 39 H 11.058362 12.059878 12.371519 11.771279 10.783231 40 H 9.913321 10.626451 10.454259 9.577046 8.820386 41 H 7.513269 8.310565 8.230692 7.364851 6.487237 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633327 5.291260 6.670205 7.267161 8.716181 34 H 3.878533 4.599698 6.240137 6.583226 7.950671 35 H 6.010100 7.079271 9.170696 8.914638 9.955209 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736315 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870073 7.065289 43 H 2.813237 3.526823 5.232945 5.433395 6.755132 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664638 13.857841 12.840614 11.518275 33 H 9.578655 10.929147 11.474813 10.773129 9.402137 34 H 8.946371 10.225459 10.606839 9.789130 8.447535 35 H 11.194555 12.223388 12.142955 11.015373 9.868597 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204856 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260671 9.410596 9.524252 8.513307 7.227975 43 H 7.753558 9.007581 9.373753 8.572755 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894431 4.154526 0.000000 34 H 11.991971 5.008643 3.572870 0.000000 35 H 13.351923 5.625593 7.021261 4.248734 0.000000 36 H 8.610156 6.653136 5.401913 4.511807 5.828154 37 H 6.580273 10.666583 7.292631 6.987956 10.097961 38 H 4.566924 12.444698 9.315188 8.853382 11.462941 39 H 2.665387 14.558793 11.651972 11.032031 13.184469 40 H 2.667073 13.164977 11.392955 10.308045 11.141462 41 H 4.583015 10.754237 8.960348 7.902987 9.013958 42 H 10.847431 4.578904 3.826683 4.525830 6.122993 43 H 10.749845 5.144615 2.779309 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530814 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426229 10.337899 8.855459 43 H 3.372047 6.051969 7.701667 9.822278 9.108608 41 42 43 41 H 0.000000 42 H 6.496017 0.000000 43 H 6.740260 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827682252 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475764616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2888. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2888. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1926 1809. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001094 -0.000000197 -0.000000565 2 9 -0.000001807 0.000002704 0.000000649 3 9 0.000000844 -0.000000054 0.000000310 4 8 -0.000001527 0.000000058 -0.000000571 5 1 -0.000001727 0.000000665 -0.000000328 6 7 -0.000002371 -0.000000334 -0.000001206 7 7 -0.000000975 -0.000000572 -0.000000641 8 7 -0.000001216 -0.000000755 -0.000000927 9 7 0.000000650 -0.000000248 0.000000071 10 7 0.000003713 -0.000000761 0.000001062 11 6 -0.000001705 -0.000000355 -0.000000864 12 6 -0.000002258 -0.000000524 -0.000001039 13 6 -0.000000685 -0.000000869 -0.000000652 14 6 -0.000000762 -0.000000053 -0.000000252 15 6 -0.000000538 0.000000703 0.000000146 16 6 -0.000001275 0.000001409 0.000000181 17 6 -0.000001124 0.000002117 0.000000625 18 6 -0.000000300 0.000002030 0.000000938 19 6 0.000000366 0.000001317 0.000000852 20 6 0.000000296 0.000000794 0.000000488 21 6 0.000000048 -0.000000197 -0.000000173 22 6 -0.000000041 -0.000000242 -0.000000107 23 6 -0.000000496 -0.000000382 -0.000000405 24 6 0.000000380 -0.000000381 0.000000037 25 6 0.000001137 -0.000000426 0.000000194 26 6 0.000000906 -0.000000593 0.000000063 27 6 0.000001580 -0.000000621 0.000000287 28 6 0.000002473 -0.000000641 0.000000620 29 6 0.000002646 -0.000000493 0.000000843 30 6 0.000002004 -0.000000422 0.000000571 31 6 0.000003110 -0.000000683 0.000000903 32 1 -0.000001650 -0.000000215 -0.000000774 33 1 -0.000002584 -0.000000647 -0.000001338 34 1 -0.000001936 0.000001416 -0.000000040 35 1 -0.000000230 0.000002651 0.000001259 36 1 0.000000688 -0.000000168 0.000000192 37 1 -0.000000834 -0.000000429 -0.000000524 38 1 0.000000245 -0.000000655 -0.000000247 39 1 0.000001415 -0.000000777 0.000000167 40 1 0.000003346 -0.000000438 0.000001098 41 1 0.000002148 -0.000000295 0.000000693 42 1 0.000000004 -0.000001066 -0.000000553 43 1 -0.000000862 -0.000001373 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003713 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000020 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 43 DE= -4.55D-13 DEPred=-3.44D-12 R= 1.32D-01 Trust test= 1.32D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00093 0.00340 0.00519 0.00614 0.00985 Eigenvalues --- 0.01171 0.01344 0.01518 0.01626 0.01841 Eigenvalues --- 0.01878 0.01892 0.01969 0.02080 0.02119 Eigenvalues --- 0.02125 0.02157 0.02183 0.02188 0.02223 Eigenvalues --- 0.02225 0.02231 0.02253 0.02257 0.02270 Eigenvalues --- 0.02288 0.02383 0.02481 0.02492 0.02502 Eigenvalues --- 0.02663 0.03584 0.04693 0.05335 0.05515 Eigenvalues --- 0.05736 0.06396 0.06523 0.07248 0.07406 Eigenvalues --- 0.07955 0.08347 0.09153 0.11934 0.12763 Eigenvalues --- 0.14367 0.15779 0.15908 0.15965 0.15988 Eigenvalues --- 0.16004 0.16006 0.16015 0.16063 0.16099 Eigenvalues --- 0.16132 0.16596 0.19806 0.21776 0.22116 Eigenvalues --- 0.22920 0.23008 0.23105 0.23682 0.23818 Eigenvalues --- 0.23895 0.24305 0.24582 0.24913 0.25033 Eigenvalues --- 0.25115 0.25669 0.25850 0.25869 0.26318 Eigenvalues --- 0.28494 0.28822 0.32868 0.33904 0.34735 Eigenvalues --- 0.34925 0.35441 0.35527 0.35782 0.35842 Eigenvalues --- 0.35876 0.35920 0.35958 0.36128 0.36318 Eigenvalues --- 0.36371 0.36475 0.36776 0.38447 0.40738 Eigenvalues --- 0.41168 0.41508 0.42325 0.42548 0.42968 Eigenvalues --- 0.43882 0.45427 0.45830 0.46249 0.46704 Eigenvalues --- 0.47064 0.47180 0.47496 0.48296 0.49893 Eigenvalues --- 0.49998 0.52078 0.52252 0.52552 0.53432 Eigenvalues --- 0.53900 0.54944 0.55770 0.56833 0.57782 Eigenvalues --- 0.60508 0.67486 1.28909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.89038990D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.33565414D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08788 0.00000 0.00000 0.00004 0.00004 -3.08784 D80 0.05478 0.00000 0.00000 0.00004 0.00004 0.05481 D81 0.06411 0.00000 0.00000 0.00004 0.00004 0.06415 D82 -3.07641 0.00000 0.00000 0.00004 0.00004 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.433989D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233562 5.343779 7.762169 2 9 0 -0.194405 7.364164 1.412212 3 9 0 2.991352 10.101033 4.849274 4 8 0 2.755380 5.899211 5.089570 5 1 0 1.812180 5.708054 5.018228 6 7 0 4.877956 6.224322 1.533475 7 7 0 4.822031 8.232271 2.564657 8 7 0 4.703350 7.230559 3.463967 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131160 9.169923 15.925980 11 6 0 4.927771 7.576507 1.427355 12 6 0 4.727049 6.045529 2.830290 13 6 0 4.437387 7.514112 4.849487 14 6 0 2.941731 7.292269 5.172581 15 6 0 2.057497 8.057057 4.146132 16 6 0 1.276719 7.346043 3.235936 17 6 0 0.554452 8.056580 2.294858 18 6 0 0.537359 9.448231 2.270978 19 6 0 1.343654 10.155242 3.146609 20 6 0 2.095438 9.442819 4.036930 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230943 7.104865 7.620927 23 6 0 1.795331 5.502575 9.373655 24 6 0 1.660188 6.847937 9.749143 25 6 0 1.278786 7.323853 11.084019 26 6 0 1.083433 6.438395 12.146906 27 6 0 0.720720 6.909108 13.395004 28 6 0 0.549312 8.281625 13.593530 29 6 0 0.744330 9.176108 12.536717 30 6 0 1.106467 8.695385 11.293527 31 6 0 0.173856 8.771802 14.881152 32 1 0 5.052086 8.090968 0.489010 33 1 0 4.635056 5.108501 3.351014 34 1 0 1.258573 6.267414 3.203865 35 1 0 -0.148955 9.934307 1.583834 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646550 4.628500 9.985831 38 1 0 1.216392 5.374989 12.012080 39 1 0 0.571136 6.221923 14.214387 40 1 0 0.610977 10.236043 12.695243 41 1 0 1.258869 9.376323 10.469654 42 1 0 4.715617 8.544804 5.032927 43 1 0 5.023325 6.850326 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200268 5.438997 4.154135 4.670013 7 N 6.485190 5.219805 3.473203 4.011160 4.631510 8 N 5.304180 5.311831 3.617961 2.865251 3.618372 9 N 2.598219 7.655191 4.714029 4.189964 4.253678 10 N 9.320896 14.625807 11.546015 11.681501 11.607763 11 C 7.236967 5.126597 4.672525 4.576508 5.108071 12 C 5.570759 5.288710 4.851398 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812637 19 C 6.726478 3.628205 2.370003 4.886908 4.847675 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670659 4.151783 2.852438 2.983368 23 C 1.677543 8.414817 6.560969 4.408220 4.360304 24 C 2.557208 8.556309 6.030203 4.879667 4.868674 25 C 3.983338 9.783444 7.036878 6.335878 6.299931 26 C 4.663357 10.850049 8.385135 7.272696 7.202951 27 C 6.038856 12.026298 9.400726 8.610457 8.532537 28 C 6.743324 12.238438 9.259364 9.102745 9.041787 29 C 6.300862 11.310127 8.062342 8.381072 8.348375 30 C 4.997409 10.055088 6.859813 7.001899 6.985811 31 C 8.165394 13.547303 10.504462 10.525737 10.456956 32 H 8.269822 5.376449 5.224834 5.589616 6.057151 33 H 5.028003 5.671918 5.465521 2.679735 3.332821 34 H 4.752035 2.554217 4.517358 2.435547 1.977695 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408502 9.185855 7.625046 5.178570 5.086251 38 H 4.370052 10.876781 8.763090 7.110867 7.027080 39 H 6.720560 12.875809 10.421626 9.388150 9.293740 40 H 7.134581 11.670609 8.200222 9.014036 8.993449 41 H 4.953979 9.391381 5.925822 6.578385 6.593966 42 H 4.884252 6.213840 2.329951 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521340 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033018 16 C 4.138301 3.715542 3.436151 5.578207 12.897515 17 C 4.757054 4.279708 4.388905 6.619117 13.693688 18 C 5.456948 4.463544 4.867933 6.859408 13.674189 19 C 5.526809 4.016914 4.465652 6.151649 12.901870 20 C 4.936437 3.326759 3.467504 5.038745 12.098831 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752017 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273382 10.441006 9.440590 3.704971 4.818494 27 C 12.587590 11.656240 10.704680 4.844014 3.498975 28 C 12.977465 11.827706 10.998583 5.044046 2.586975 29 C 12.119044 10.814826 10.088300 4.204654 3.500518 30 C 10.751227 9.498056 8.739868 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047838 34 H 3.986476 4.119161 3.586334 5.784297 13.122809 35 H 6.247908 5.345058 5.864300 7.791813 14.362512 36 H 6.181413 4.673201 4.143822 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685711 38 H 11.132366 10.508020 9.416594 4.059976 5.615696 39 H 13.392320 12.562955 11.561318 5.803264 3.480441 40 H 12.605002 11.152437 10.535507 4.841792 3.482103 41 H 10.143381 8.746082 8.096197 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875692 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816355 2.384609 18 C 4.846727 5.426299 5.059619 4.341483 2.786106 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444781 10.011474 8.102993 7.267983 8.220782 27 C 12.703123 11.331798 9.338389 8.525723 9.415222 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978223 10.948850 8.688751 7.912517 8.566131 30 C 10.639342 9.578974 7.349563 6.542394 7.238590 31 C 14.318977 13.167666 10.972411 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495586 3.790407 2.785532 2.174619 35 H 5.599719 6.360162 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651597 6.784245 38 H 11.430547 9.852898 8.139618 7.309685 8.353088 39 H 13.576574 12.120248 10.213667 9.408487 10.341507 40 H 12.356098 11.481279 9.143643 8.407656 8.940229 41 H 9.922870 9.026757 6.719901 5.935848 6.508855 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270905 2.989840 22 C 4.494091 5.664220 6.081245 5.487404 4.281287 23 C 6.429536 7.627063 8.221844 7.786362 6.640498 24 C 6.543472 7.632158 7.996576 7.391340 6.289056 25 C 7.848115 8.849345 9.095735 8.427541 7.403945 26 C 8.959161 9.998059 10.338823 9.741047 8.707607 27 C 10.183650 11.160537 11.411605 10.768242 9.791991 28 C 10.425172 11.300915 11.382500 10.643288 9.750255 29 C 9.494056 10.304614 10.271430 9.460022 8.610633 30 C 8.171566 9.038188 9.071772 8.280079 7.361720 31 C 11.783895 12.612343 12.633534 11.873577 11.033580 32 H 4.727991 4.846750 5.039874 5.007647 4.812172 33 H 4.037111 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285802 8.490906 9.164010 8.798385 7.666067 38 H 8.994965 10.102153 10.580238 10.072913 8.995719 39 H 11.058386 12.059910 12.371549 11.771299 10.783241 40 H 9.913315 10.626442 10.454251 9.577043 8.820386 41 H 7.513257 8.310548 8.230676 7.364841 6.487233 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939827 11.272997 33 H 4.633325 5.291256 6.670198 7.267155 8.716175 34 H 3.878534 4.599702 6.240144 6.583233 7.950679 35 H 6.010101 7.079275 9.170704 8.914648 9.955221 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184178 4.827422 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232937 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425286 13.664633 13.857842 12.840620 11.518281 33 H 9.578641 10.929133 11.474806 10.773129 9.402138 34 H 8.946389 10.225477 10.606849 9.789130 8.447533 35 H 11.194582 12.223416 12.142971 11.015374 9.868594 36 H 6.234873 7.305223 7.293867 6.206410 4.909554 37 H 2.874554 4.204854 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260654 9.410581 9.524247 8.513314 7.227984 43 H 7.753534 9.007559 9.373744 8.572760 7.247293 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008645 3.572866 0.000000 35 H 13.351940 5.625599 7.021260 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828155 37 H 6.580270 10.666582 7.292625 6.987963 10.097969 38 H 4.566925 12.444686 9.315167 8.853409 11.462978 39 H 2.665387 14.558785 11.651955 11.032055 13.184506 40 H 2.667073 13.164988 11.392959 10.308038 11.141452 41 H 4.583015 10.754249 8.960356 7.902974 9.013939 42 H 10.847427 4.578904 3.826683 4.525829 6.122991 43 H 10.749836 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530820 6.313309 4.946017 4.292149 0.000000 41 H 4.103902 4.788132 4.288538 4.944314 2.472272 42 H 2.671266 7.020532 8.426201 10.337877 8.855475 43 H 3.372047 6.051962 7.701630 9.822248 9.108621 41 42 43 41 H 0.000000 42 H 6.496039 0.000000 43 H 6.740281 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825801042 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473883434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000037 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2484 1704. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001078 -0.000000257 -0.000000546 2 9 -0.000001816 0.000002709 0.000000668 3 9 0.000000893 0.000000009 0.000000359 4 8 -0.000001576 0.000000083 -0.000000591 5 1 -0.000001699 0.000000651 -0.000000335 6 7 -0.000002482 -0.000000359 -0.000001138 7 7 -0.000000933 -0.000000554 -0.000000661 8 7 -0.000001284 -0.000000684 -0.000000849 9 7 0.000000641 -0.000000294 0.000000124 10 7 0.000003690 -0.000000757 0.000001072 11 6 -0.000001672 -0.000000372 -0.000000829 12 6 -0.000002137 -0.000000582 -0.000001184 13 6 -0.000000671 -0.000000872 -0.000000730 14 6 -0.000000689 -0.000000052 -0.000000328 15 6 -0.000000557 0.000000703 0.000000164 16 6 -0.000001257 0.000001391 0.000000229 17 6 -0.000001132 0.000002025 0.000000592 18 6 -0.000000313 0.000002069 0.000000924 19 6 0.000000391 0.000001451 0.000000851 20 6 0.000000212 0.000000669 0.000000455 21 6 0.000000001 -0.000000130 -0.000000050 22 6 -0.000000095 -0.000000206 -0.000000135 23 6 -0.000000484 -0.000000359 -0.000000386 24 6 0.000000447 -0.000000360 -0.000000035 25 6 0.000001101 -0.000000463 0.000000203 26 6 0.000000906 -0.000000591 0.000000059 27 6 0.000001562 -0.000000683 0.000000273 28 6 0.000002447 -0.000000603 0.000000670 29 6 0.000002682 -0.000000480 0.000000799 30 6 0.000002000 -0.000000398 0.000000587 31 6 0.000003151 -0.000000697 0.000000885 32 1 -0.000001663 -0.000000211 -0.000000758 33 1 -0.000002566 -0.000000637 -0.000001341 34 1 -0.000001918 0.000001416 -0.000000037 35 1 -0.000000222 0.000002641 0.000001260 36 1 0.000000692 -0.000000200 0.000000173 37 1 -0.000000834 -0.000000412 -0.000000554 38 1 0.000000220 -0.000000631 -0.000000227 39 1 0.000001406 -0.000000773 0.000000161 40 1 0.000003353 -0.000000435 0.000001100 41 1 0.000002163 -0.000000301 0.000000702 42 1 -0.000000001 -0.000001089 -0.000000553 43 1 -0.000000880 -0.000001376 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001150 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 0.000000013 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 44 DE= -3.18D-12 DEPred=-3.43D-12 R= 9.27D-01 Trust test= 9.27D-01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00095 0.00330 0.00513 0.00613 0.00988 Eigenvalues --- 0.01170 0.01342 0.01519 0.01626 0.01841 Eigenvalues --- 0.01877 0.01899 0.01964 0.02085 0.02119 Eigenvalues --- 0.02124 0.02160 0.02183 0.02188 0.02223 Eigenvalues --- 0.02225 0.02232 0.02254 0.02257 0.02278 Eigenvalues --- 0.02291 0.02388 0.02481 0.02494 0.02502 Eigenvalues --- 0.02666 0.03586 0.04699 0.05325 0.05518 Eigenvalues --- 0.05730 0.06392 0.06503 0.07245 0.07413 Eigenvalues --- 0.07954 0.08349 0.09156 0.11944 0.12770 Eigenvalues --- 0.14411 0.15781 0.15907 0.15963 0.15989 Eigenvalues --- 0.16004 0.16005 0.16016 0.16063 0.16102 Eigenvalues --- 0.16133 0.16598 0.19785 0.21799 0.22126 Eigenvalues --- 0.22925 0.23008 0.23109 0.23673 0.23819 Eigenvalues --- 0.23893 0.24305 0.24585 0.24919 0.25037 Eigenvalues --- 0.25109 0.25684 0.25851 0.25892 0.26334 Eigenvalues --- 0.28502 0.28843 0.32878 0.33932 0.34746 Eigenvalues --- 0.34924 0.35436 0.35528 0.35782 0.35841 Eigenvalues --- 0.35876 0.35920 0.35958 0.36130 0.36320 Eigenvalues --- 0.36375 0.36475 0.36772 0.38408 0.40749 Eigenvalues --- 0.41179 0.41489 0.42321 0.42562 0.42969 Eigenvalues --- 0.43884 0.45430 0.45816 0.46248 0.46701 Eigenvalues --- 0.47068 0.47165 0.47489 0.48228 0.49900 Eigenvalues --- 0.50009 0.52093 0.52244 0.52554 0.53444 Eigenvalues --- 0.53875 0.54943 0.55755 0.56852 0.57770 Eigenvalues --- 0.60514 0.67445 1.28908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.58780816D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.52512817D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 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0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00004 -0.00004 -3.08789 D80 0.05481 -0.00000 0.00000 -0.00004 -0.00004 0.05477 D81 0.06415 -0.00000 0.00000 -0.00005 -0.00005 0.06411 D82 -3.07638 -0.00000 0.00000 -0.00004 -0.00004 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.299429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233581 5.343779 7.762172 2 9 0 -0.194414 7.364144 1.412228 3 9 0 2.991344 10.101034 4.849271 4 8 0 2.755396 5.899210 5.089573 5 1 0 1.812197 5.708048 5.018233 6 7 0 4.877954 6.224333 1.533469 7 7 0 4.822021 8.232282 2.564650 8 7 0 4.703352 7.230569 3.463961 9 7 0 1.900430 7.716657 8.766762 10 7 0 -0.131177 9.169927 15.925973 11 6 0 4.927758 7.576518 1.427347 12 6 0 4.727057 6.045539 2.830284 13 6 0 4.437393 7.514121 4.849482 14 6 0 2.941740 7.292270 5.172582 15 6 0 2.057497 8.057052 4.146136 16 6 0 1.276719 7.346033 3.235945 17 6 0 0.554443 8.056564 2.294869 18 6 0 0.537344 9.448215 2.270987 19 6 0 1.343639 10.155232 3.146614 20 6 0 2.095430 9.442814 4.036932 21 6 0 2.587095 7.820919 6.500032 22 6 0 2.230954 7.104865 7.620929 23 6 0 1.795345 5.502574 9.373658 24 6 0 1.660195 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083384 6.438391 12.146893 27 6 0 0.720667 6.909106 13.394990 28 6 0 0.549305 8.281627 13.593527 29 6 0 0.744374 9.176114 12.536725 30 6 0 1.106515 8.695389 11.293537 31 6 0 0.173844 8.771806 14.881147 32 1 0 5.052064 8.090980 0.489002 33 1 0 4.635074 5.108511 3.351009 34 1 0 1.258578 6.267404 3.203875 35 1 0 -0.148976 9.934287 1.583846 36 1 0 2.595202 8.894971 6.619389 37 1 0 1.646570 4.628498 9.985834 38 1 0 1.216304 5.374982 12.012059 39 1 0 0.571042 6.221919 14.214364 40 1 0 0.611058 10.236052 12.695259 41 1 0 1.258956 9.376330 10.469673 42 1 0 4.715619 8.544814 5.032922 43 1 0 5.023337 6.850338 5.481701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823843 5.200267 5.438994 4.154134 4.670011 7 N 6.485191 5.219805 3.473198 4.011159 4.631508 8 N 5.304184 5.311832 3.617959 2.865251 3.618371 9 N 2.598218 7.655182 4.714030 4.189964 4.253676 10 N 9.320897 14.625787 11.546013 11.681501 11.607760 11 C 7.236969 5.126595 4.672520 4.576507 5.108068 12 C 5.570764 5.288712 4.851397 3.002206 3.660250 13 C 4.248639 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777718 2.479170 17 C 6.330096 1.348810 4.079622 4.160377 3.809749 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670652 4.151784 2.852439 2.983367 23 C 1.677543 8.414805 6.560970 4.408220 4.360301 24 C 2.557209 8.556297 6.030203 4.879667 4.868672 25 C 3.983338 9.783429 7.036878 6.335879 6.299928 26 C 4.663358 10.850015 8.385138 7.272696 7.202941 27 C 6.038857 12.026264 9.400728 8.610457 8.532528 28 C 6.743325 12.238421 9.259363 9.102746 9.041784 29 C 6.300863 11.310128 8.062338 8.381073 8.348379 30 C 4.997409 10.055093 6.859809 7.001899 6.985816 31 C 8.165395 13.547284 10.504460 10.525737 10.456953 32 H 8.269822 5.376445 5.224828 5.589614 6.057148 33 H 5.028010 5.671922 5.465521 2.679738 3.332824 34 H 4.752029 2.554217 4.517359 2.435546 1.977693 35 H 8.057361 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102451 2.178263 3.367578 3.651476 37 H 2.408502 9.185843 7.625047 5.178569 5.086248 38 H 4.370053 10.876733 8.763097 7.110868 7.027063 39 H 6.720561 12.875764 10.421629 9.388150 9.293726 40 H 7.134582 11.670623 8.200214 9.014036 8.993458 41 H 4.953980 9.391405 5.925814 6.578386 6.593979 42 H 4.884255 6.213842 2.329951 3.293160 4.059226 43 H 3.905510 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017670 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784115 14.312977 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259092 3.189733 2.854643 4.635808 12.033010 16 C 4.138300 3.715541 3.436152 5.578200 12.897503 17 C 4.757052 4.279706 4.388905 6.619110 13.693672 18 C 5.456945 4.463541 4.867933 6.859401 13.674173 19 C 5.526806 4.016910 4.465651 6.151644 12.901858 20 C 4.936434 3.326755 3.467503 5.038742 12.098823 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935657 6.809331 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273392 10.441017 9.440605 3.704972 4.818494 27 C 12.587599 11.656250 10.704693 4.844015 3.498975 28 C 12.977467 11.827707 10.998588 5.044045 2.586975 29 C 12.119040 10.814819 10.088295 4.204652 3.500518 30 C 10.751223 9.498048 8.739862 2.823616 4.818354 31 C 14.379805 13.175459 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146509 3.226647 2.126159 6.603869 14.047846 34 H 3.986477 4.119160 3.586335 5.784290 13.122798 35 H 6.247905 5.345055 5.864300 7.791805 14.362492 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658297 3.329761 7.685714 38 H 11.132382 10.508040 9.416618 4.059979 5.615695 39 H 13.392333 12.562970 11.561337 5.803265 3.480441 40 H 12.604993 11.152423 10.535496 4.841789 3.482104 41 H 10.143371 8.746065 8.096181 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748967 11.939043 43 H 4.000195 3.234112 2.078038 4.614616 11.875703 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982603 3.592242 2.540350 1.555753 0.000000 16 C 4.080960 3.709539 3.552691 2.554554 1.394135 17 C 4.484297 4.662789 4.679486 3.816354 2.384609 18 C 4.846723 5.426299 5.059619 4.341483 2.786105 19 C 4.738307 5.332651 4.409824 3.854222 2.431254 20 C 4.279612 4.463511 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789602 7.190653 5.612032 4.708107 5.824180 24 C 8.969955 7.610526 5.671271 4.773333 5.745738 25 C 10.326186 9.035971 6.991597 6.140968 7.019842 26 C 11.444789 10.011488 8.103010 7.267986 8.220771 27 C 12.703131 11.331810 9.338405 8.525725 9.415211 28 C 12.949284 11.760149 9.600240 8.809931 9.569654 29 C 11.978217 10.948847 8.688746 7.912515 8.566129 30 C 10.639336 9.578970 7.349556 6.542391 7.238590 31 C 14.318978 13.167672 10.972416 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198781 4.726861 33 H 3.142801 1.075935 2.841031 3.309730 3.996252 34 H 4.281672 3.495589 3.790407 2.785532 2.174619 35 H 5.599714 6.360162 6.128325 5.423265 3.867540 36 H 5.842639 5.198210 2.903961 2.186777 2.666124 37 H 9.628329 7.918289 6.519020 5.651596 6.784240 38 H 11.430563 9.852920 8.139646 7.309690 8.353074 39 H 13.576586 12.120266 10.213690 9.408490 10.341493 40 H 12.356086 11.481271 9.143630 8.407652 8.940231 41 H 9.922856 9.026746 6.719883 5.935844 6.508861 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494086 5.664215 6.081240 5.487400 4.281285 23 C 6.429529 7.627054 8.221836 7.786356 6.640495 24 C 6.543464 7.632148 7.996566 7.391334 6.289052 25 C 7.848106 8.849333 9.095723 8.427533 7.403940 26 C 8.959140 9.998032 10.338797 9.741030 8.707597 27 C 10.183629 11.160510 11.411578 10.768224 9.791981 28 C 10.425161 11.300900 11.382485 10.643277 9.750249 29 C 9.494056 10.304614 10.271430 9.460020 8.610630 30 C 8.171568 9.038191 9.071775 8.280080 7.361719 31 C 11.783883 12.612328 12.633518 11.873565 11.033573 32 H 4.727988 4.846745 5.039867 5.007640 4.812167 33 H 4.037114 5.143734 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285794 8.490896 9.164001 8.798380 7.666064 38 H 8.994936 10.102115 10.580203 10.072891 8.995708 39 H 11.058359 12.059874 12.371514 11.771276 10.783229 40 H 9.913322 10.626452 10.454261 9.577047 8.820386 41 H 7.513271 8.310568 8.230695 7.364852 6.487238 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732752 9.810360 9.939827 11.272997 33 H 4.633327 5.291260 6.670206 7.267161 8.716182 34 H 3.878533 4.599697 6.240136 6.583225 7.950670 35 H 6.010100 7.079270 9.170694 8.914637 9.955208 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933634 38 H 6.184183 4.827425 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465569 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051877 5.870073 7.065290 43 H 2.813237 3.526823 5.232946 5.433397 6.755133 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664639 13.857841 12.840613 11.518274 33 H 9.578657 10.929148 11.474813 10.773129 9.402136 34 H 8.946368 10.225456 10.606838 9.789131 8.447535 35 H 11.194551 12.223384 12.142953 11.015374 9.868598 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204856 5.250218 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260674 9.410599 9.524253 8.513306 7.227974 43 H 7.753561 9.007584 9.373754 8.572755 7.247285 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894432 4.154526 0.000000 34 H 11.991970 5.008643 3.572871 0.000000 35 H 13.351921 5.625592 7.021261 4.248734 0.000000 36 H 8.610156 6.653136 5.401914 4.511807 5.828154 37 H 6.580274 10.666583 7.292631 6.987955 10.097959 38 H 4.566924 12.444699 9.315191 8.853378 11.462935 39 H 2.665387 14.558794 11.651974 11.032027 13.184464 40 H 2.667073 13.164976 11.392954 10.308046 11.141464 41 H 4.583015 10.754235 8.960347 7.902989 9.013962 42 H 10.847432 4.578905 3.826683 4.525830 6.122993 43 H 10.749847 5.144615 2.779309 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103894 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426233 10.337903 8.855457 43 H 3.372047 6.051970 7.701672 9.822283 9.108605 41 42 43 41 H 0.000000 42 H 6.496014 0.000000 43 H 6.740257 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828062273 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476144629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3178 1110. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2828. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2484 1704. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001096 -0.000000190 -0.000000567 2 9 -0.000001808 0.000002702 0.000000643 3 9 0.000000823 -0.000000078 0.000000288 4 8 -0.000001520 0.000000053 -0.000000571 5 1 -0.000001729 0.000000668 -0.000000323 6 7 -0.000002349 -0.000000329 -0.000001218 7 7 -0.000000983 -0.000000570 -0.000000645 8 7 -0.000001204 -0.000000771 -0.000000939 9 7 0.000000654 -0.000000241 0.000000071 10 7 0.000003717 -0.000000761 0.000001062 11 6 -0.000001710 -0.000000354 -0.000000868 12 6 -0.000002280 -0.000000518 -0.000001020 13 6 -0.000000689 -0.000000867 -0.000000630 14 6 -0.000000773 -0.000000060 -0.000000243 15 6 -0.000000533 0.000000718 0.000000144 16 6 -0.000001276 0.000001410 0.000000172 17 6 -0.000001125 0.000002126 0.000000629 18 6 -0.000000297 0.000002023 0.000000938 19 6 0.000000371 0.000001298 0.000000860 20 6 0.000000319 0.000000823 0.000000512 21 6 0.000000054 -0.000000198 -0.000000194 22 6 -0.000000039 -0.000000253 -0.000000105 23 6 -0.000000495 -0.000000382 -0.000000411 24 6 0.000000370 -0.000000385 0.000000063 25 6 0.000001140 -0.000000419 0.000000187 26 6 0.000000909 -0.000000592 0.000000057 27 6 0.000001583 -0.000000621 0.000000286 28 6 0.000002478 -0.000000646 0.000000609 29 6 0.000002643 -0.000000490 0.000000843 30 6 0.000002004 -0.000000432 0.000000567 31 6 0.000003101 -0.000000678 0.000000917 32 1 -0.000001648 -0.000000216 -0.000000777 33 1 -0.000002588 -0.000000647 -0.000001337 34 1 -0.000001940 0.000001414 -0.000000042 35 1 -0.000000235 0.000002655 0.000001256 36 1 0.000000687 -0.000000163 0.000000195 37 1 -0.000000834 -0.000000431 -0.000000522 38 1 0.000000247 -0.000000656 -0.000000248 39 1 0.000001416 -0.000000778 0.000000169 40 1 0.000003344 -0.000000437 0.000001098 41 1 0.000002146 -0.000000292 0.000000692 42 1 0.000000006 -0.000001062 -0.000000554 43 1 -0.000000858 -0.000001373 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003717 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000025 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 45 DE= -3.64D-12 DEPred=-4.30D-12 R= 8.46D-01 Trust test= 8.46D-01 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00343 0.00519 0.00614 0.00980 Eigenvalues --- 0.01171 0.01343 0.01518 0.01626 0.01841 Eigenvalues --- 0.01879 0.01889 0.01972 0.02079 0.02119 Eigenvalues --- 0.02125 0.02155 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02231 0.02254 0.02257 0.02273 Eigenvalues --- 0.02289 0.02386 0.02481 0.02492 0.02503 Eigenvalues --- 0.02667 0.03585 0.04697 0.05337 0.05515 Eigenvalues --- 0.05735 0.06402 0.06531 0.07257 0.07407 Eigenvalues --- 0.07956 0.08347 0.09151 0.11933 0.12764 Eigenvalues --- 0.14339 0.15781 0.15907 0.15965 0.15987 Eigenvalues --- 0.16004 0.16005 0.16015 0.16062 0.16099 Eigenvalues --- 0.16133 0.16604 0.19813 0.21745 0.22108 Eigenvalues --- 0.22915 0.23008 0.23112 0.23685 0.23822 Eigenvalues --- 0.23896 0.24306 0.24596 0.24913 0.25029 Eigenvalues --- 0.25120 0.25671 0.25852 0.25909 0.26337 Eigenvalues --- 0.28502 0.28858 0.32877 0.33895 0.34739 Eigenvalues --- 0.34925 0.35442 0.35527 0.35781 0.35842 Eigenvalues --- 0.35876 0.35920 0.35958 0.36132 0.36321 Eigenvalues --- 0.36383 0.36473 0.36778 0.38429 0.40751 Eigenvalues --- 0.41162 0.41503 0.42332 0.42572 0.42968 Eigenvalues --- 0.43873 0.45423 0.45832 0.46252 0.46702 Eigenvalues --- 0.47063 0.47160 0.47502 0.48177 0.49891 Eigenvalues --- 0.50037 0.52077 0.52255 0.52556 0.53442 Eigenvalues --- 0.53864 0.54935 0.55788 0.56856 0.57796 Eigenvalues --- 0.60526 0.67426 1.28905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-8.05044641D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.33114351D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08789 0.00000 0.00000 0.00005 0.00005 -3.08784 D80 0.05477 0.00000 0.00000 0.00005 0.00005 0.05482 D81 0.06411 0.00000 0.00000 0.00005 0.00005 0.06416 D82 -3.07642 0.00000 0.00000 0.00005 0.00005 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.919051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233560 5.343779 7.762168 2 9 0 -0.194403 7.364167 1.412210 3 9 0 2.991353 10.101033 4.849275 4 8 0 2.755378 5.899211 5.089570 5 1 0 1.812178 5.708055 5.018227 6 7 0 4.877956 6.224321 1.533476 7 7 0 4.822032 8.232269 2.564658 8 7 0 4.703350 7.230557 3.463968 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131158 9.169922 15.925981 11 6 0 4.927772 7.576505 1.427356 12 6 0 4.727048 6.045527 2.830290 13 6 0 4.437386 7.514111 4.849488 14 6 0 2.941730 7.292269 5.172580 15 6 0 2.057497 8.057058 4.146131 16 6 0 1.276720 7.346045 3.235935 17 6 0 0.554453 8.056582 2.294856 18 6 0 0.537362 9.448233 2.270977 19 6 0 1.343656 10.155244 3.146609 20 6 0 2.095439 9.442819 4.036930 21 6 0 2.587085 7.820918 6.500031 22 6 0 2.230941 7.104865 7.620927 23 6 0 1.795329 5.502575 9.373655 24 6 0 1.660187 6.847937 9.749143 25 6 0 1.278786 7.323853 11.084019 26 6 0 1.083440 6.438395 12.146907 27 6 0 0.720728 6.909108 13.395006 28 6 0 0.549313 8.281624 13.593531 29 6 0 0.744323 9.176107 12.536715 30 6 0 1.106460 8.695384 11.293526 31 6 0 0.173857 8.771802 14.881153 32 1 0 5.052088 8.090966 0.489011 33 1 0 4.635054 5.108500 3.351014 34 1 0 1.258572 6.267416 3.203864 35 1 0 -0.148951 9.934310 1.583832 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646547 4.628500 9.985831 38 1 0 1.216405 5.374990 12.012083 39 1 0 0.571149 6.221924 14.214391 40 1 0 0.610966 10.236042 12.695241 41 1 0 1.258857 9.376322 10.469651 42 1 0 4.715617 8.544803 5.032928 43 1 0 5.023324 6.850324 5.481709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200267 5.438997 4.154135 4.670013 7 N 6.485189 5.219805 3.473203 4.011160 4.631510 8 N 5.304180 5.311831 3.617961 2.865251 3.618372 9 N 2.598219 7.655192 4.714029 4.189964 4.253678 10 N 9.320896 14.625810 11.546015 11.681501 11.607764 11 C 7.236967 5.126596 4.672525 4.576508 5.108071 12 C 5.570759 5.288710 4.851398 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062352 2.369872 3.618818 5.045753 4.812637 19 C 6.726478 3.628205 2.370003 4.886908 4.847675 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670659 4.151783 2.852438 2.983368 23 C 1.677543 8.414818 6.560969 4.408220 4.360304 24 C 2.557208 8.556311 6.030203 4.879667 4.868675 25 C 3.983337 9.783446 7.036878 6.335878 6.299932 26 C 4.663357 10.850054 8.385135 7.272696 7.202953 27 C 6.038856 12.026303 9.400726 8.610457 8.532539 28 C 6.743324 12.238440 9.259364 9.102745 9.041787 29 C 6.300862 11.310126 8.062343 8.381072 8.348375 30 C 4.997409 10.055088 6.859813 7.001899 6.985810 31 C 8.165394 13.547306 10.504462 10.525737 10.456957 32 H 8.269822 5.376448 5.224835 5.589616 6.057151 33 H 5.028003 5.671918 5.465522 2.679735 3.332821 34 H 4.752036 2.554217 4.517358 2.435547 1.977695 35 H 8.057367 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408503 9.185856 7.625046 5.178570 5.086252 38 H 4.370051 10.876788 8.763089 7.110867 7.027082 39 H 6.720560 12.875816 10.421625 9.388150 9.293742 40 H 7.134581 11.670607 8.200223 9.014036 8.993448 41 H 4.953979 9.391377 5.925823 6.578385 6.593965 42 H 4.884251 6.213840 2.329951 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671428 12.095537 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033019 16 C 4.138301 3.715542 3.436151 5.578207 12.897517 17 C 4.757054 4.279707 4.388905 6.619118 13.693690 18 C 5.456947 4.463544 4.867933 6.859409 13.674192 19 C 5.526809 4.016914 4.465652 6.151650 12.901872 20 C 4.936437 3.326759 3.467504 5.038746 12.098832 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455289 7.935655 6.809326 2.298158 7.752017 24 C 8.845344 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273380 10.441004 9.440589 3.704971 4.818494 27 C 12.587588 11.656239 10.704678 4.844014 3.498975 28 C 12.977464 11.827705 10.998583 5.044046 2.586975 29 C 12.119045 10.814827 10.088301 4.204654 3.500518 30 C 10.751228 9.498057 8.739869 2.823619 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603863 14.047837 34 H 3.986476 4.119160 3.586333 5.784297 13.122811 35 H 6.247908 5.345057 5.864300 7.791815 14.362515 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685710 38 H 11.132363 10.508017 9.416591 4.059976 5.615696 39 H 13.392318 12.562953 11.561316 5.803264 3.480441 40 H 12.605003 11.152439 10.535509 4.841792 3.482103 41 H 10.143383 8.746085 8.096199 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614608 11.875691 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709537 3.552691 2.554554 1.394135 17 C 4.484300 4.662787 4.679486 3.816355 2.384609 18 C 4.846727 5.426298 5.059618 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610520 5.671265 4.773333 5.745743 25 C 10.326184 9.035965 6.991590 6.140968 7.019848 26 C 11.444779 10.011472 8.102990 7.267983 8.220783 27 C 12.703122 11.331796 9.338387 8.525723 9.415223 28 C 12.949283 11.760143 9.600234 8.809931 9.569661 29 C 11.978224 10.948850 8.688752 7.912517 8.566131 30 C 10.639343 9.578974 7.349564 6.542394 7.238589 31 C 14.318977 13.167666 10.972410 10.203260 10.922438 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495586 3.790406 2.785532 2.174619 35 H 5.599718 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651597 6.784245 38 H 11.430545 9.852895 8.139614 7.309685 8.353090 39 H 13.576572 12.120246 10.213665 9.408487 10.341508 40 H 12.356099 11.481280 9.143645 8.407656 8.940229 41 H 9.922872 9.026759 6.719904 5.935848 6.508854 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494092 5.664221 6.081246 5.487404 4.281287 23 C 6.429537 7.627065 8.221845 7.786363 6.640499 24 C 6.543473 7.632159 7.996577 7.391341 6.289057 25 C 7.848116 8.849347 9.095736 8.427542 7.403945 26 C 8.959164 9.998063 10.338826 9.741050 8.707608 27 C 10.183652 11.160541 11.411609 10.768244 9.791992 28 C 10.425173 11.300917 11.382502 10.643290 9.750256 29 C 9.494056 10.304614 10.271430 9.460022 8.610633 30 C 8.171565 9.038187 9.071772 8.280079 7.361720 31 C 11.783896 12.612346 12.633537 11.873579 11.033581 32 H 4.727991 4.846749 5.039874 5.007647 4.812173 33 H 4.037110 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285803 8.490907 9.164011 8.798386 7.666068 38 H 8.994969 10.102158 10.580243 10.072916 8.995721 39 H 11.058389 12.059915 12.371554 11.771303 10.783243 40 H 9.913314 10.626440 10.454250 9.577042 8.820386 41 H 7.513255 8.310545 8.230673 7.364839 6.487233 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939827 11.272997 33 H 4.633324 5.291255 6.670198 7.267154 8.716174 34 H 3.878535 4.599703 6.240145 6.583234 7.950680 35 H 6.010102 7.079276 9.170706 8.914649 9.955224 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704206 2.736313 2.159458 39 H 8.132167 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465575 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051871 5.870067 7.065284 43 H 2.813235 3.526818 5.232936 5.433386 6.755122 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425285 13.664632 13.857842 12.840621 11.518282 33 H 9.578639 10.929131 11.474805 10.773130 9.402138 34 H 8.946392 10.225479 10.606850 9.789130 8.447532 35 H 11.194586 12.223421 12.142973 11.015374 9.868594 36 H 6.234873 7.305223 7.293867 6.206410 4.909555 37 H 2.874554 4.204853 5.250213 5.291668 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260652 9.410579 9.524247 8.513316 7.227985 43 H 7.753531 9.007556 9.373743 8.572761 7.247294 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991982 5.008644 3.572866 0.000000 35 H 13.351943 5.625598 7.021259 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511809 5.828155 37 H 6.580269 10.666582 7.292624 6.987964 10.097971 38 H 4.566925 12.444684 9.315164 8.853413 11.462984 39 H 2.665387 14.558783 11.651952 11.032059 13.184512 40 H 2.667073 13.164990 11.392960 10.308037 11.141450 41 H 4.583015 10.754251 8.960357 7.902971 9.013936 42 H 10.847426 4.578904 3.826683 4.525829 6.122991 43 H 10.749835 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201810 0.000000 39 H 8.302169 4.645019 2.446184 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103903 4.788131 4.288538 4.944315 2.472272 42 H 2.671266 7.020532 8.426197 10.337874 8.855478 43 H 3.372047 6.051962 7.701624 9.822244 9.108624 41 42 43 41 H 0.000000 42 H 6.496043 0.000000 43 H 6.740285 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825577627 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473660017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000049 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3041 2917. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001077 -0.000000256 -0.000000542 2 9 -0.000001814 0.000002709 0.000000668 3 9 0.000000903 0.000000016 0.000000372 4 8 -0.000001572 0.000000087 -0.000000593 5 1 -0.000001706 0.000000648 -0.000000333 6 7 -0.000002478 -0.000000359 -0.000001145 7 7 -0.000000936 -0.000000554 -0.000000653 8 7 -0.000001284 -0.000000683 -0.000000857 9 7 0.000000640 -0.000000291 0.000000118 10 7 0.000003691 -0.000000758 0.000001067 11 6 -0.000001673 -0.000000379 -0.000000824 12 6 -0.000002139 -0.000000572 -0.000001179 13 6 -0.000000673 -0.000000872 -0.000000731 14 6 -0.000000687 -0.000000043 -0.000000334 15 6 -0.000000552 0.000000677 0.000000173 16 6 -0.000001253 0.000001394 0.000000230 17 6 -0.000001130 0.000002034 0.000000594 18 6 -0.000000317 0.000002058 0.000000925 19 6 0.000000376 0.000001474 0.000000834 20 6 0.000000211 0.000000654 0.000000453 21 6 0.000000002 -0.000000127 -0.000000056 22 6 -0.000000099 -0.000000213 -0.000000124 23 6 -0.000000479 -0.000000366 -0.000000398 24 6 0.000000452 -0.000000357 -0.000000037 25 6 0.000001099 -0.000000459 0.000000201 26 6 0.000000903 -0.000000593 0.000000066 27 6 0.000001557 -0.000000673 0.000000274 28 6 0.000002448 -0.000000606 0.000000673 29 6 0.000002684 -0.000000485 0.000000807 30 6 0.000002001 -0.000000393 0.000000586 31 6 0.000003153 -0.000000699 0.000000882 32 1 -0.000001663 -0.000000211 -0.000000758 33 1 -0.000002567 -0.000000639 -0.000001341 34 1 -0.000001920 0.000001417 -0.000000037 35 1 -0.000000221 0.000002640 0.000001262 36 1 0.000000690 -0.000000199 0.000000174 37 1 -0.000000834 -0.000000414 -0.000000555 38 1 0.000000217 -0.000000632 -0.000000227 39 1 0.000001405 -0.000000773 0.000000159 40 1 0.000003354 -0.000000435 0.000001100 41 1 0.000002166 -0.000000301 0.000000703 42 1 0.000000000 -0.000001088 -0.000000553 43 1 -0.000000879 -0.000001377 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000016 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 46 DE= 3.87D-11 DEPred=-5.92D-12 R=-6.53D+00 Trust test=-6.53D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00096 0.00329 0.00512 0.00613 0.00985 Eigenvalues --- 0.01170 0.01340 0.01519 0.01626 0.01841 Eigenvalues --- 0.01877 0.01900 0.01965 0.02087 0.02119 Eigenvalues --- 0.02124 0.02159 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02233 0.02254 0.02257 0.02282 Eigenvalues --- 0.02293 0.02393 0.02481 0.02495 0.02503 Eigenvalues --- 0.02670 0.03588 0.04702 0.05322 0.05519 Eigenvalues --- 0.05725 0.06397 0.06505 0.07250 0.07415 Eigenvalues --- 0.07954 0.08349 0.09155 0.11946 0.12772 Eigenvalues --- 0.14396 0.15782 0.15905 0.15962 0.15988 Eigenvalues --- 0.16004 0.16005 0.16015 0.16062 0.16103 Eigenvalues --- 0.16134 0.16607 0.19787 0.21780 0.22123 Eigenvalues --- 0.22924 0.23007 0.23113 0.23672 0.23821 Eigenvalues --- 0.23894 0.24306 0.24597 0.24921 0.25034 Eigenvalues --- 0.25112 0.25688 0.25852 0.25932 0.26356 Eigenvalues --- 0.28511 0.28880 0.32889 0.33931 0.34752 Eigenvalues --- 0.34923 0.35433 0.35529 0.35781 0.35841 Eigenvalues --- 0.35876 0.35920 0.35958 0.36134 0.36322 Eigenvalues --- 0.36387 0.36473 0.36772 0.38388 0.40759 Eigenvalues --- 0.41170 0.41476 0.42330 0.42587 0.42969 Eigenvalues --- 0.43888 0.45424 0.45813 0.46250 0.46696 Eigenvalues --- 0.47066 0.47146 0.47496 0.48113 0.49900 Eigenvalues --- 0.50041 0.52098 0.52245 0.52556 0.53458 Eigenvalues --- 0.53840 0.54945 0.55763 0.56880 0.57769 Eigenvalues --- 0.60527 0.67370 1.28902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.94983071D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.64822699D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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-0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 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0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00006 -0.00006 -3.08789 D80 0.05482 -0.00000 0.00000 -0.00006 -0.00006 0.05476 D81 0.06416 -0.00000 0.00000 -0.00006 -0.00006 0.06410 D82 -3.07637 -0.00000 0.00000 -0.00006 -0.00006 -3.07643 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.172033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233584 5.343779 7.762173 2 9 0 -0.194415 7.364141 1.412230 3 9 0 2.991343 10.101034 4.849271 4 8 0 2.755399 5.899210 5.089573 5 1 0 1.812200 5.708047 5.018234 6 7 0 4.877953 6.224335 1.533467 7 7 0 4.822019 8.232283 2.564649 8 7 0 4.703353 7.230571 3.463960 9 7 0 1.900431 7.716657 8.766762 10 7 0 -0.131179 9.169928 15.925972 11 6 0 4.927756 7.576520 1.427346 12 6 0 4.727058 6.045540 2.830283 13 6 0 4.437394 7.514122 4.849481 14 6 0 2.941741 7.292270 5.172582 15 6 0 2.057497 8.057052 4.146137 16 6 0 1.276719 7.346031 3.235946 17 6 0 0.554442 8.056562 2.294871 18 6 0 0.537342 9.448213 2.270989 19 6 0 1.343637 10.155231 3.146614 20 6 0 2.095429 9.442813 4.036933 21 6 0 2.587097 7.820919 6.500032 22 6 0 2.230956 7.104865 7.620929 23 6 0 1.795347 5.502574 9.373658 24 6 0 1.660196 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083377 6.438391 12.146891 27 6 0 0.720659 6.909106 13.394988 28 6 0 0.549304 8.281627 13.593526 29 6 0 0.744380 9.176114 12.536726 30 6 0 1.106522 8.695389 11.293538 31 6 0 0.173842 8.771806 14.881146 32 1 0 5.052059 8.090981 0.489001 33 1 0 4.635077 5.108512 3.351008 34 1 0 1.258579 6.267402 3.203877 35 1 0 -0.148979 9.934284 1.583847 36 1 0 2.595203 8.894971 6.619389 37 1 0 1.646573 4.628498 9.985834 38 1 0 1.216291 5.374981 12.012056 39 1 0 0.571029 6.221918 14.214360 40 1 0 0.611069 10.236053 12.695261 41 1 0 1.258969 9.376331 10.469675 42 1 0 4.715619 8.544816 5.032921 43 1 0 5.023339 6.850339 5.481700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092165 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799903 4.446618 4.551622 0.965017 0.000000 6 N 6.823843 5.200266 5.438993 4.154134 4.670010 7 N 6.485192 5.219804 3.473198 4.011158 4.631507 8 N 5.304185 5.311832 3.617959 2.865251 3.618371 9 N 2.598218 7.655180 4.714030 4.189964 4.253676 10 N 9.320897 14.625784 11.546012 11.681501 11.607760 11 C 7.236969 5.126594 4.672519 4.576506 5.108067 12 C 5.570765 5.288712 4.851397 3.002207 3.660250 13 C 4.248640 5.769822 2.963643 2.344076 3.190929 14 C 3.317241 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777718 2.479169 17 C 6.330095 1.348810 4.079622 4.160377 3.809748 18 C 7.062345 2.369872 3.618818 5.045753 4.812635 19 C 6.726474 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670651 4.151784 2.852439 2.983367 23 C 1.677543 8.414804 6.560970 4.408220 4.360301 24 C 2.557209 8.556295 6.030204 4.879667 4.868671 25 C 3.983338 9.783427 7.036878 6.335879 6.299928 26 C 4.663358 10.850010 8.385139 7.272696 7.202940 27 C 6.038857 12.026259 9.400728 8.610457 8.532527 28 C 6.743325 12.238418 9.259362 9.102746 9.041784 29 C 6.300863 11.310128 8.062337 8.381073 8.348380 30 C 4.997409 10.055094 6.859808 7.001899 6.985817 31 C 8.165395 13.547281 10.504460 10.525737 10.456953 32 H 8.269822 5.376443 5.224828 5.589613 6.057146 33 H 5.028011 5.671923 5.465522 2.679739 3.332824 34 H 4.752028 2.554217 4.517359 2.435546 1.977692 35 H 8.057360 2.576267 4.533478 6.083366 5.788118 36 H 3.748025 6.102451 2.178263 3.367578 3.651476 37 H 2.408502 9.185840 7.625047 5.178569 5.086248 38 H 4.370053 10.876726 8.763097 7.110868 7.027061 39 H 6.720561 12.875757 10.421629 9.388150 9.293724 40 H 7.134582 11.670625 8.200213 9.014036 8.993459 41 H 4.953980 9.391408 5.925813 6.578386 6.593981 42 H 4.884256 6.213842 2.329951 3.293160 4.059226 43 H 3.905511 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521343 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784116 14.312978 13 C 3.585191 2.425727 1.439029 4.671433 12.095544 14 C 4.258234 3.349684 2.454887 3.765974 11.340363 15 C 4.259092 3.189732 2.854643 4.635808 12.033009 16 C 4.138299 3.715540 3.436152 5.578199 12.897501 17 C 4.757051 4.279705 4.388905 6.619108 13.693669 18 C 5.456944 4.463539 4.867932 6.859400 13.674170 19 C 5.526805 4.016909 4.465651 6.151644 12.901856 20 C 4.936434 3.326754 3.467503 5.038742 12.098822 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935658 6.809332 2.298158 7.752019 24 C 8.845348 7.970603 6.993622 1.333216 6.837680 25 C 10.265279 9.271429 8.354737 2.431134 5.370337 26 C 11.273393 10.441018 9.440607 3.704972 4.818494 27 C 12.587600 11.656252 10.704695 4.844015 3.498975 28 C 12.977468 11.827708 10.998589 5.044045 2.586975 29 C 12.119040 10.814818 10.088294 4.204652 3.500518 30 C 10.751222 9.498047 8.739861 2.823616 4.818354 31 C 14.379805 13.175460 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226647 2.126159 6.603870 14.047847 34 H 3.986476 4.119160 3.586335 5.784289 13.122796 35 H 6.247904 5.345054 5.864299 7.791804 14.362489 36 H 6.181411 4.673199 4.143822 2.546044 9.701610 37 H 9.188635 8.839950 7.658298 3.329761 7.685715 38 H 11.132385 10.508043 9.416621 4.059979 5.615695 39 H 13.392335 12.562972 11.561340 5.803265 3.480441 40 H 12.604992 11.152422 10.535494 4.841789 3.482104 41 H 10.143369 8.746063 8.096179 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000195 3.234113 2.078038 4.614617 11.875705 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982602 3.592242 2.540350 1.555754 0.000000 16 C 4.080959 3.709539 3.552691 2.554554 1.394135 17 C 4.484296 4.662788 4.679486 3.816354 2.384609 18 C 4.846721 5.426298 5.059619 4.341483 2.786105 19 C 4.738306 5.332650 4.409824 3.854222 2.431254 20 C 4.279611 4.463511 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771680 5.504815 3.566060 2.556314 3.607067 23 C 8.789602 7.190654 5.612033 4.708107 5.824179 24 C 8.969955 7.610527 5.671272 4.773334 5.745738 25 C 10.326186 9.035972 6.991598 6.140968 7.019841 26 C 11.444791 10.011490 8.103013 7.267986 8.220769 27 C 12.703132 11.331812 9.338407 8.525725 9.415209 28 C 12.949284 11.760149 9.600241 8.809931 9.569652 29 C 11.978216 10.948847 8.688746 7.912515 8.566129 30 C 10.639335 9.578970 7.349556 6.542391 7.238589 31 C 14.318978 13.167672 10.972417 10.203260 10.922429 32 H 1.077318 3.125869 4.441213 5.198780 4.726859 33 H 3.142801 1.075935 2.841031 3.309730 3.996252 34 H 4.281671 3.495589 3.790407 2.785532 2.174619 35 H 5.599712 6.360162 6.128325 5.423265 3.867540 36 H 5.842639 5.198210 2.903961 2.186777 2.666123 37 H 9.628329 7.918290 6.519021 5.651596 6.784240 38 H 11.430566 9.852923 8.139650 7.309691 8.353072 39 H 13.576588 12.120268 10.213693 9.408490 10.341491 40 H 12.356084 11.481270 9.143628 8.407651 8.940231 41 H 9.922854 9.026745 6.719880 5.935843 6.508862 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494086 5.664214 6.081239 5.487400 4.281285 23 C 6.429527 7.627053 8.221834 7.786356 6.640495 24 C 6.543463 7.632146 7.996565 7.391333 6.289052 25 C 7.848104 8.849331 9.095722 8.427532 7.403939 26 C 8.959137 9.998028 10.338793 9.741028 8.707596 27 C 10.183626 11.160506 11.411575 10.768221 9.791979 28 C 10.425159 11.300898 11.382483 10.643276 9.750248 29 C 9.494056 10.304614 10.271430 9.460020 8.610630 30 C 8.171568 9.038192 9.071776 8.280080 7.361719 31 C 11.783881 12.612325 12.633516 11.873564 11.033572 32 H 4.727986 4.846742 5.039865 5.007638 4.812165 33 H 4.037115 5.143734 6.065549 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947822 4.854801 4.842464 3.900620 2.686817 37 H 7.285792 8.490895 9.164000 8.798379 7.666063 38 H 8.994932 10.102109 10.580198 10.072888 8.995706 39 H 11.058355 12.059868 12.371509 11.771273 10.783227 40 H 9.913323 10.626454 10.454262 9.577048 8.820386 41 H 7.513273 8.310570 8.230697 7.364854 6.487238 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537602 4.960285 3.745630 2.413882 30 C 5.092592 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502421 7.732752 9.810360 9.939827 11.272997 33 H 4.633328 5.291261 6.670207 7.267163 8.716183 34 H 3.878532 4.599696 6.240135 6.583224 7.950668 35 H 6.010100 7.079269 9.170693 8.914636 9.955206 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827426 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936744 6.178772 5.902660 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051878 5.870074 7.065291 43 H 2.813237 3.526824 5.232948 5.433398 6.755135 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664639 13.857840 12.840611 11.518273 33 H 9.578659 10.929151 11.474815 10.773130 9.402137 34 H 8.946365 10.225453 10.606836 9.789130 8.447536 35 H 11.194546 12.223380 12.142951 11.015374 9.868599 36 H 6.234877 7.305226 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260677 9.410602 9.524254 8.513306 7.227973 43 H 7.753566 9.007588 9.373756 8.572754 7.247285 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894434 4.154526 0.000000 34 H 11.991968 5.008641 3.572872 0.000000 35 H 13.351918 5.625589 7.021262 4.248734 0.000000 36 H 8.610156 6.653135 5.401914 4.511807 5.828154 37 H 6.580274 10.666583 7.292633 6.987953 10.097958 38 H 4.566924 12.444701 9.315195 8.853373 11.462929 39 H 2.665387 14.558796 11.651978 11.032023 13.184458 40 H 2.667073 13.164974 11.392953 10.308047 11.141466 41 H 4.583015 10.754233 8.960346 7.902991 9.013965 42 H 10.847433 4.578905 3.826682 4.525830 6.122993 43 H 10.749849 5.144615 2.779308 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585787 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103892 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426238 10.337907 8.855455 43 H 3.372047 6.051971 7.701679 9.822288 9.108604 41 42 43 41 H 0.000000 42 H 6.496010 0.000000 43 H 6.740254 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828572777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476655119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000055 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1189 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1720 544. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001101 -0.000000167 -0.000000575 2 9 -0.000001808 0.000002697 0.000000631 3 9 0.000000800 -0.000000111 0.000000264 4 8 -0.000001500 0.000000041 -0.000000571 5 1 -0.000001741 0.000000674 -0.000000314 6 7 -0.000002304 -0.000000317 -0.000001248 7 7 -0.000001001 -0.000000570 -0.000000638 8 7 -0.000001179 -0.000000798 -0.000000979 9 7 0.000000660 -0.000000226 0.000000059 10 7 0.000003725 -0.000000763 0.000001054 11 6 -0.000001722 -0.000000353 -0.000000876 12 6 -0.000002327 -0.000000496 -0.000000962 13 6 -0.000000696 -0.000000865 -0.000000595 14 6 -0.000000799 -0.000000062 -0.000000219 15 6 -0.000000515 0.000000717 0.000000152 16 6 -0.000001280 0.000001413 0.000000154 17 6 -0.000001126 0.000002154 0.000000641 18 6 -0.000000295 0.000002002 0.000000937 19 6 0.000000368 0.000001270 0.000000866 20 6 0.000000356 0.000000868 0.000000537 21 6 0.000000070 -0.000000208 -0.000000247 22 6 -0.000000030 -0.000000276 -0.000000090 23 6 -0.000000490 -0.000000389 -0.000000426 24 6 0.000000349 -0.000000389 0.000000102 25 6 0.000001147 -0.000000403 0.000000175 26 6 0.000000910 -0.000000591 0.000000053 27 6 0.000001586 -0.000000608 0.000000286 28 6 0.000002489 -0.000000660 0.000000585 29 6 0.000002637 -0.000000490 0.000000851 30 6 0.000002006 -0.000000448 0.000000558 31 6 0.000003081 -0.000000667 0.000000945 32 1 -0.000001645 -0.000000218 -0.000000782 33 1 -0.000002597 -0.000000651 -0.000001337 34 1 -0.000001948 0.000001411 -0.000000044 35 1 -0.000000243 0.000002661 0.000001253 36 1 0.000000684 -0.000000152 0.000000203 37 1 -0.000000835 -0.000000436 -0.000000516 38 1 0.000000251 -0.000000662 -0.000000252 39 1 0.000001417 -0.000000782 0.000000174 40 1 0.000003342 -0.000000436 0.000001098 41 1 0.000002143 -0.000000289 0.000000691 42 1 0.000000008 -0.000001053 -0.000000555 43 1 -0.000000849 -0.000001373 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003725 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000035 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 47 DE= -2.23D-11 DEPred=-7.17D-12 R= 3.11D+00 Trust test= 3.11D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00094 0.00345 0.00520 0.00614 0.00975 Eigenvalues --- 0.01171 0.01343 0.01517 0.01626 0.01841 Eigenvalues --- 0.01879 0.01887 0.01976 0.02079 0.02119 Eigenvalues --- 0.02125 0.02152 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02231 0.02254 0.02257 0.02276 Eigenvalues --- 0.02289 0.02390 0.02481 0.02492 0.02503 Eigenvalues --- 0.02671 0.03586 0.04698 0.05338 0.05515 Eigenvalues --- 0.05731 0.06409 0.06540 0.07263 0.07405 Eigenvalues --- 0.07956 0.08346 0.09148 0.11932 0.12764 Eigenvalues --- 0.14302 0.15782 0.15906 0.15965 0.15985 Eigenvalues --- 0.16004 0.16005 0.16015 0.16061 0.16100 Eigenvalues --- 0.16134 0.16614 0.19821 0.21711 0.22102 Eigenvalues --- 0.22910 0.23008 0.23114 0.23688 0.23824 Eigenvalues --- 0.23896 0.24306 0.24609 0.24913 0.25026 Eigenvalues --- 0.25126 0.25673 0.25853 0.25946 0.26357 Eigenvalues --- 0.28511 0.28894 0.32885 0.33882 0.34739 Eigenvalues --- 0.34925 0.35443 0.35528 0.35780 0.35842 Eigenvalues --- 0.35877 0.35919 0.35957 0.36136 0.36323 Eigenvalues --- 0.36395 0.36472 0.36780 0.38412 0.40758 Eigenvalues --- 0.41149 0.41502 0.42341 0.42594 0.42969 Eigenvalues --- 0.43866 0.45416 0.45832 0.46255 0.46695 Eigenvalues --- 0.47057 0.47145 0.47511 0.48071 0.49892 Eigenvalues --- 0.50072 0.52069 0.52262 0.52559 0.53449 Eigenvalues --- 0.53839 0.54926 0.55806 0.56884 0.57806 Eigenvalues --- 0.60541 0.67358 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.48616447D-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= 9.40278664D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08789 0.00000 0.00000 0.00006 0.00006 -3.08783 D80 0.05476 0.00000 0.00000 0.00006 0.00006 0.05483 D81 0.06410 0.00000 0.00000 0.00007 0.00007 0.06417 D82 -3.07643 0.00000 0.00000 0.00006 0.00006 -3.07636 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.860454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233557 5.343779 7.762168 2 9 0 -0.194402 7.364171 1.412208 3 9 0 2.991354 10.101033 4.849275 4 8 0 2.755376 5.899211 5.089569 5 1 0 1.812175 5.708056 5.018226 6 7 0 4.877955 6.224319 1.533477 7 7 0 4.822034 8.232268 2.564659 8 7 0 4.703349 7.230556 3.463968 9 7 0 1.900422 7.716658 8.766761 10 7 0 -0.131156 9.169922 15.925982 11 6 0 4.927773 7.576503 1.427356 12 6 0 4.727047 6.045526 2.830291 13 6 0 4.437385 7.514109 4.849488 14 6 0 2.941729 7.292269 5.172580 15 6 0 2.057497 8.057059 4.146131 16 6 0 1.276720 7.346047 3.235933 17 6 0 0.554454 8.056585 2.294855 18 6 0 0.537365 9.448236 2.270975 19 6 0 1.343659 10.155245 3.146608 20 6 0 2.095441 9.442820 4.036930 21 6 0 2.587084 7.820918 6.500031 22 6 0 2.230940 7.104865 7.620926 23 6 0 1.795326 5.502575 9.373655 24 6 0 1.660186 6.847937 9.749143 25 6 0 1.278786 7.323853 11.084019 26 6 0 1.083448 6.438396 12.146909 27 6 0 0.720736 6.909109 13.395009 28 6 0 0.549313 8.281624 13.593532 29 6 0 0.744316 9.176107 12.536714 30 6 0 1.106452 8.695383 11.293524 31 6 0 0.173859 8.771801 14.881154 32 1 0 5.052089 8.090964 0.489012 33 1 0 4.635051 5.108498 3.351015 34 1 0 1.258572 6.267418 3.203863 35 1 0 -0.148947 9.934314 1.583830 36 1 0 2.595196 8.894971 6.619389 37 1 0 1.646543 4.628500 9.985830 38 1 0 1.216420 5.374991 12.012086 39 1 0 0.571165 6.221925 14.214395 40 1 0 0.610952 10.236041 12.695238 41 1 0 1.258842 9.376321 10.469648 42 1 0 4.715617 8.544801 5.032929 43 1 0 5.023322 6.850322 5.481710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092176 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446621 4.551622 0.965017 0.000000 6 N 6.823839 5.200266 5.438998 4.154135 4.670012 7 N 6.485189 5.219804 3.473204 4.011160 4.631510 8 N 5.304179 5.311830 3.617961 2.865250 3.618372 9 N 2.598219 7.655193 4.714029 4.189964 4.253679 10 N 9.320896 14.625813 11.546016 11.681501 11.607764 11 C 7.236967 5.126596 4.672526 4.576508 5.108071 12 C 5.570758 5.288709 4.851399 3.002205 3.660249 13 C 4.248634 5.769820 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040973 2.343182 3.623920 2.777719 2.479172 17 C 6.330103 1.348810 4.079622 4.160378 3.809751 18 C 7.062353 2.369872 3.618818 5.045753 4.812637 19 C 6.726479 3.628205 2.370003 4.886908 4.847675 20 C 5.540633 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389703 2.694516 22 C 1.766743 6.670660 4.151783 2.852438 2.983369 23 C 1.677543 8.414820 6.560969 4.408220 4.360305 24 C 2.557208 8.556312 6.030203 4.879667 4.868675 25 C 3.983337 9.783448 7.036878 6.335878 6.299933 26 C 4.663357 10.850059 8.385135 7.272696 7.202955 27 C 6.038856 12.026308 9.400726 8.610457 8.532541 28 C 6.743323 12.238443 9.259364 9.102745 9.041788 29 C 6.300862 11.310126 8.062344 8.381072 8.348375 30 C 4.997409 10.055086 6.859814 7.001898 6.985809 31 C 8.165394 13.547308 10.504462 10.525737 10.456958 32 H 8.269821 5.376447 5.224835 5.589616 6.057151 33 H 5.028002 5.671918 5.465522 2.679735 3.332821 34 H 4.752036 2.554217 4.517358 2.435547 1.977695 35 H 8.057368 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408503 9.185858 7.625046 5.178570 5.086253 38 H 4.370051 10.876795 8.763089 7.110867 7.027086 39 H 6.720560 12.875823 10.421625 9.388150 9.293744 40 H 7.134581 11.670604 8.200224 9.014036 8.993447 41 H 4.953979 9.391373 5.925824 6.578385 6.593963 42 H 4.884251 6.213839 2.329951 3.293160 4.059226 43 H 3.905502 6.636982 3.885356 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506864 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784111 14.312970 13 C 3.585191 2.425727 1.439029 4.671427 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033020 16 C 4.138300 3.715541 3.436150 5.578208 12.897518 17 C 4.757053 4.279707 4.388904 6.619119 13.693693 18 C 5.456947 4.463543 4.867933 6.859411 13.674195 19 C 5.526809 4.016914 4.465652 6.151651 12.901874 20 C 4.936437 3.326760 3.467505 5.038746 12.098834 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838275 1.340324 8.877945 23 C 8.455289 7.935654 6.809325 2.298158 7.752017 24 C 8.845344 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354730 2.431135 5.370336 26 C 11.273379 10.441002 9.440586 3.704971 4.818494 27 C 12.587587 11.656237 10.704676 4.844014 3.498975 28 C 12.977464 11.827705 10.998582 5.044046 2.586975 29 C 12.119045 10.814828 10.088302 4.204654 3.500518 30 C 10.751229 9.498058 8.739870 2.823619 4.818354 31 C 14.379801 13.175458 12.379170 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603863 14.047836 34 H 3.986475 4.119160 3.586333 5.784298 13.122812 35 H 6.247907 5.345057 5.864299 7.791816 14.362518 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188631 8.839947 7.658292 3.329761 7.685709 38 H 11.132361 10.508014 9.416587 4.059975 5.615696 39 H 13.392316 12.562950 11.561313 5.803264 3.480441 40 H 12.605004 11.152442 10.535511 4.841792 3.482103 41 H 10.143384 8.746087 8.096202 2.462911 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614608 11.875690 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709536 3.552690 2.554554 1.394135 17 C 4.484300 4.662787 4.679485 3.816354 2.384609 18 C 4.846726 5.426298 5.059618 4.341483 2.786106 19 C 4.738312 5.332651 4.409823 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424267 22 C 6.771681 5.504811 3.566055 2.556314 3.607071 23 C 8.789599 7.190646 5.612025 4.708107 5.824185 24 C 8.969953 7.610520 5.671264 4.773333 5.745744 25 C 10.326184 9.035965 6.991590 6.140968 7.019849 26 C 11.444778 10.011470 8.102988 7.267983 8.220785 27 C 12.703120 11.331794 9.338384 8.525723 9.415225 28 C 12.949283 11.760142 9.600233 8.809932 9.569662 29 C 11.978225 10.948851 8.688754 7.912518 8.566131 30 C 10.639344 9.578975 7.349566 6.542394 7.238589 31 C 14.318977 13.167665 10.972409 10.203261 10.922439 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281672 3.495585 3.790406 2.785532 2.174619 35 H 5.599717 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628326 7.918283 6.519014 5.651597 6.784246 38 H 11.430542 9.852892 8.139610 7.309684 8.353092 39 H 13.576571 12.120243 10.213661 9.408487 10.341511 40 H 12.356101 11.481282 9.143647 8.407657 8.940228 41 H 9.922874 9.026761 6.719908 5.935849 6.508853 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494092 5.664222 6.081246 5.487405 4.281288 23 C 6.429538 7.627066 8.221847 7.786363 6.640499 24 C 6.543474 7.632161 7.996579 7.391342 6.289057 25 C 7.848118 8.849348 9.095738 8.427544 7.403946 26 C 8.959167 9.998067 10.338831 9.741053 8.707610 27 C 10.183656 11.160545 11.411613 10.768247 9.791994 28 C 10.425174 11.300919 11.382504 10.643292 9.750257 29 C 9.494056 10.304613 10.271430 9.460022 8.610633 30 C 8.171564 9.038186 9.071771 8.280079 7.361720 31 C 11.783898 12.612348 12.633539 11.873581 11.033582 32 H 4.727991 4.846749 5.039873 5.007647 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854803 4.842465 3.900620 2.686817 37 H 7.285804 8.490908 9.164012 8.798387 7.666068 38 H 8.994974 10.102164 10.580249 10.072920 8.995723 39 H 11.058394 12.059921 12.371560 11.771307 10.783245 40 H 9.913312 10.626438 10.454248 9.577041 8.820386 41 H 7.513252 8.310542 8.230670 7.364837 6.487232 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250743 2.783362 29 C 6.455531 5.537604 4.960283 3.745630 2.413882 30 C 5.092597 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939826 11.272997 33 H 4.633324 5.291255 6.670197 7.267153 8.716173 34 H 3.878535 4.599703 6.240146 6.583235 7.950681 35 H 6.010102 7.079277 9.170707 8.914651 9.955226 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184176 4.827422 2.704206 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936751 6.178775 5.902657 4.610815 3.394535 41 H 4.465575 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870067 7.065283 43 H 2.813235 3.526817 5.232935 5.433385 6.755121 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425284 13.664631 13.857842 12.840622 11.518284 33 H 9.578636 10.929129 11.474804 10.773130 9.402139 34 H 8.946395 10.225482 10.606851 9.789129 8.447531 35 H 11.194592 12.223426 12.142976 11.015374 9.868593 36 H 6.234872 7.305223 7.293867 6.206411 4.909556 37 H 2.874554 4.204853 5.250213 5.291668 4.305961 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260649 9.410576 9.524246 8.513318 7.227987 43 H 7.753527 9.007552 9.373741 8.572762 7.247296 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894423 4.154526 0.000000 34 H 11.991984 5.008644 3.572865 0.000000 35 H 13.351946 5.625597 7.021259 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511809 5.828156 37 H 6.580269 10.666582 7.292623 6.987965 10.097972 38 H 4.566925 12.444682 9.315161 8.853418 11.462991 39 H 2.665387 14.558782 11.651949 11.032063 13.184519 40 H 2.667073 13.164992 11.392961 10.308035 11.141448 41 H 4.583015 10.754253 8.960359 7.902969 9.013932 42 H 10.847426 4.578904 3.826683 4.525828 6.122991 43 H 10.749834 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585778 2.201810 0.000000 39 H 8.302168 4.645019 2.446184 0.000000 40 H 6.530822 6.313307 4.946017 4.292149 0.000000 41 H 4.103905 4.788131 4.288538 4.944315 2.472272 42 H 2.671266 7.020531 8.426192 10.337870 8.855481 43 H 3.372046 6.051961 7.701618 9.822239 9.108627 41 42 43 41 H 0.000000 42 H 6.496047 0.000000 43 H 6.740289 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355789 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825385159 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473467547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000062 0.000034 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1926 1809. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001077 -0.000000250 -0.000000542 2 9 -0.000001814 0.000002709 0.000000665 3 9 0.000000908 0.000000014 0.000000377 4 8 -0.000001563 0.000000089 -0.000000595 5 1 -0.000001715 0.000000645 -0.000000328 6 7 -0.000002465 -0.000000356 -0.000001158 7 7 -0.000000944 -0.000000551 -0.000000645 8 7 -0.000001278 -0.000000685 -0.000000873 9 7 0.000000639 -0.000000286 0.000000112 10 7 0.000003692 -0.000000759 0.000001060 11 6 -0.000001677 -0.000000389 -0.000000817 12 6 -0.000002151 -0.000000560 -0.000001167 13 6 -0.000000675 -0.000000870 -0.000000725 14 6 -0.000000692 -0.000000038 -0.000000334 15 6 -0.000000542 0.000000656 0.000000188 16 6 -0.000001250 0.000001394 0.000000230 17 6 -0.000001129 0.000002044 0.000000598 18 6 -0.000000321 0.000002042 0.000000921 19 6 0.000000365 0.000001498 0.000000820 20 6 0.000000217 0.000000645 0.000000460 21 6 0.000000006 -0.000000123 -0.000000073 22 6 -0.000000102 -0.000000225 -0.000000113 23 6 -0.000000473 -0.000000374 -0.000000411 24 6 0.000000454 -0.000000354 -0.000000029 25 6 0.000001098 -0.000000453 0.000000195 26 6 0.000000900 -0.000000593 0.000000071 27 6 0.000001553 -0.000000663 0.000000273 28 6 0.000002450 -0.000000611 0.000000669 29 6 0.000002686 -0.000000490 0.000000815 30 6 0.000002004 -0.000000393 0.000000584 31 6 0.000003151 -0.000000699 0.000000888 32 1 -0.000001663 -0.000000212 -0.000000760 33 1 -0.000002570 -0.000000642 -0.000001341 34 1 -0.000001923 0.000001417 -0.000000039 35 1 -0.000000223 0.000002642 0.000001263 36 1 0.000000688 -0.000000197 0.000000177 37 1 -0.000000834 -0.000000416 -0.000000556 38 1 0.000000213 -0.000000634 -0.000000227 39 1 0.000001404 -0.000000775 0.000000159 40 1 0.000003356 -0.000000433 0.000001100 41 1 0.000002168 -0.000000300 0.000000704 42 1 0.000000002 -0.000001086 -0.000000552 43 1 -0.000000875 -0.000001379 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000020 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 48 DE= 2.55D-11 DEPred=-9.86D-12 R=-2.58D+00 Trust test=-2.58D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00098 0.00327 0.00511 0.00613 0.00982 Eigenvalues --- 0.01170 0.01339 0.01518 0.01626 0.01842 Eigenvalues --- 0.01877 0.01900 0.01967 0.02089 0.02120 Eigenvalues --- 0.02124 0.02159 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02285 Eigenvalues --- 0.02297 0.02400 0.02480 0.02497 0.02503 Eigenvalues --- 0.02673 0.03589 0.04704 0.05319 0.05520 Eigenvalues --- 0.05718 0.06400 0.06505 0.07253 0.07417 Eigenvalues --- 0.07954 0.08349 0.09154 0.11951 0.12774 Eigenvalues --- 0.14385 0.15782 0.15902 0.15961 0.15988 Eigenvalues --- 0.16004 0.16005 0.16015 0.16061 0.16105 Eigenvalues --- 0.16135 0.16617 0.19788 0.21764 0.22120 Eigenvalues --- 0.22922 0.23006 0.23115 0.23670 0.23821 Eigenvalues --- 0.23894 0.24306 0.24607 0.24922 0.25031 Eigenvalues --- 0.25117 0.25692 0.25853 0.25969 0.26378 Eigenvalues --- 0.28522 0.28915 0.32898 0.33931 0.34755 Eigenvalues --- 0.34922 0.35430 0.35530 0.35780 0.35841 Eigenvalues --- 0.35877 0.35919 0.35957 0.36137 0.36324 Eigenvalues --- 0.36398 0.36471 0.36770 0.38362 0.40767 Eigenvalues --- 0.41164 0.41461 0.42341 0.42611 0.42970 Eigenvalues --- 0.43886 0.45416 0.45807 0.46252 0.46688 Eigenvalues --- 0.47056 0.47134 0.47502 0.48013 0.49906 Eigenvalues --- 0.50072 0.52102 0.52247 0.52558 0.53468 Eigenvalues --- 0.53812 0.54944 0.55772 0.56910 0.57766 Eigenvalues --- 0.60539 0.67295 1.28895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-9.29690147D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.82409363D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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-0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 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0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00001 0.00001 0.08639 D72 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00001 -0.00001 -0.00115 D79 -3.08783 -0.00000 0.00000 -0.00007 -0.00007 -3.08790 D80 0.05483 -0.00000 0.00000 -0.00007 -0.00007 0.05476 D81 0.06417 -0.00000 0.00000 -0.00007 -0.00007 0.06410 D82 -3.07636 -0.00000 0.00000 -0.00007 -0.00007 -3.07643 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.123205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233587 5.343779 7.762174 2 9 0 -0.194416 7.364137 1.412233 3 9 0 2.991343 10.101035 4.849271 4 8 0 2.755402 5.899210 5.089574 5 1 0 1.812203 5.708047 5.018234 6 7 0 4.877951 6.224336 1.533466 7 7 0 4.822017 8.232285 2.564648 8 7 0 4.703353 7.230572 3.463959 9 7 0 1.900433 7.716657 8.766762 10 7 0 -0.131182 9.169928 15.925971 11 6 0 4.927753 7.576521 1.427345 12 6 0 4.727059 6.045542 2.830282 13 6 0 4.437395 7.514123 4.849480 14 6 0 2.941743 7.292270 5.172582 15 6 0 2.057497 8.057051 4.146138 16 6 0 1.276719 7.346030 3.235948 17 6 0 0.554441 8.056560 2.294873 18 6 0 0.537340 9.448211 2.270990 19 6 0 1.343635 10.155229 3.146615 20 6 0 2.095428 9.442812 4.036933 21 6 0 2.587099 7.820919 6.500033 22 6 0 2.230958 7.104865 7.620929 23 6 0 1.795349 5.502574 9.373659 24 6 0 1.660197 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083370 6.438391 12.146890 27 6 0 0.720651 6.909105 13.394986 28 6 0 0.549303 8.281628 13.593526 29 6 0 0.744386 9.176115 12.536727 30 6 0 1.106529 8.695390 11.293540 31 6 0 0.173840 8.771807 14.881145 32 1 0 5.052054 8.090983 0.488999 33 1 0 4.635080 5.108514 3.351007 34 1 0 1.258580 6.267401 3.203879 35 1 0 -0.148981 9.934281 1.583849 36 1 0 2.595204 8.894971 6.619389 37 1 0 1.646575 4.628498 9.985835 38 1 0 1.216278 5.374980 12.012053 39 1 0 0.571015 6.221918 14.214357 40 1 0 0.611080 10.236054 12.695264 41 1 0 1.258981 9.376331 10.469678 42 1 0 4.715620 8.544817 5.032920 43 1 0 5.023341 6.850341 5.481698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092164 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799903 4.446617 4.551622 0.965017 0.000000 6 N 6.823844 5.200265 5.438993 4.154134 4.670008 7 N 6.485192 5.219803 3.473197 4.011158 4.631506 8 N 5.304185 5.311832 3.617959 2.865251 3.618370 9 N 2.598218 7.655179 4.714030 4.189964 4.253676 10 N 9.320898 14.625781 11.546012 11.681501 11.607759 11 C 7.236969 5.126592 4.672519 4.576505 5.108066 12 C 5.570766 5.288712 4.851397 3.002207 3.660249 13 C 4.248641 5.769822 2.963643 2.344076 3.190929 14 C 3.317241 4.897028 2.827746 1.407916 1.951781 15 C 4.524220 3.609083 2.354641 2.456302 2.517647 16 C 5.040965 2.343182 3.623920 2.777718 2.479169 17 C 6.330094 1.348810 4.079622 4.160377 3.809748 18 C 7.062345 2.369872 3.618818 5.045752 4.812635 19 C 6.726474 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694517 22 C 1.766743 6.670650 4.151784 2.852439 2.983367 23 C 1.677543 8.414802 6.560970 4.408220 4.360301 24 C 2.557209 8.556293 6.030204 4.879667 4.868671 25 C 3.983338 9.783425 7.036878 6.335879 6.299928 26 C 4.663358 10.850005 8.385139 7.272696 7.202939 27 C 6.038857 12.026254 9.400729 8.610457 8.532526 28 C 6.743325 12.238415 9.259362 9.102746 9.041784 29 C 6.300863 11.310128 8.062337 8.381073 8.348381 30 C 4.997410 10.055094 6.859807 7.001899 6.985818 31 C 8.165396 13.547278 10.504459 10.525737 10.456953 32 H 8.269822 5.376441 5.224826 5.589613 6.057144 33 H 5.028012 5.671924 5.465522 2.679740 3.332825 34 H 4.752027 2.554217 4.517359 2.435546 1.977691 35 H 8.057359 2.576267 4.533478 6.083366 5.788117 36 H 3.748025 6.102451 2.178264 3.367578 3.651476 37 H 2.408501 9.185838 7.625047 5.178569 5.086247 38 H 4.370054 10.876718 8.763098 7.110868 7.027059 39 H 6.720561 12.875750 10.421630 9.388150 9.293723 40 H 7.134582 11.670626 8.200212 9.014036 8.993460 41 H 4.953980 9.391411 5.925812 6.578386 6.593983 42 H 4.884256 6.213842 2.329951 3.293160 4.059226 43 H 3.905512 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017671 0.000000 10 N 15.521344 14.280697 13.506871 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784117 14.312979 13 C 3.585190 2.425727 1.439029 4.671434 12.095546 14 C 4.258233 3.349684 2.454887 3.765974 11.340363 15 C 4.259091 3.189732 2.854643 4.635807 12.033008 16 C 4.138298 3.715539 3.436152 5.578198 12.897499 17 C 4.757050 4.279703 4.388905 6.619107 13.693667 18 C 5.456942 4.463538 4.867932 6.859399 13.674168 19 C 5.526804 4.016907 4.465650 6.151643 12.901854 20 C 4.936433 3.326753 3.467503 5.038741 12.098821 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838279 1.340324 8.877945 23 C 8.455294 7.935658 6.809333 2.298158 7.752019 24 C 8.845348 7.970603 6.993623 1.333216 6.837680 25 C 10.265279 9.271429 8.354738 2.431134 5.370337 26 C 11.273395 10.441020 9.440610 3.704972 4.818494 27 C 12.587601 11.656253 10.704698 4.844015 3.498974 28 C 12.977468 11.827708 10.998590 5.044045 2.586975 29 C 12.119039 10.814817 10.088294 4.204652 3.500519 30 C 10.751222 9.498046 8.739861 2.823616 4.818354 31 C 14.379805 13.175460 12.379177 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226647 2.126159 6.603871 14.047849 34 H 3.986475 4.119159 3.586335 5.784288 13.122794 35 H 6.247902 5.345052 5.864299 7.791803 14.362486 36 H 6.181411 4.673198 4.143821 2.546044 9.701610 37 H 9.188636 8.839951 7.658299 3.329761 7.685715 38 H 11.132387 10.508045 9.416625 4.059979 5.615695 39 H 13.392337 12.562974 11.561343 5.803265 3.480441 40 H 12.604991 11.152420 10.535493 4.841789 3.482104 41 H 10.143367 8.746061 8.096177 2.462905 5.634384 42 H 4.202042 2.490254 2.046712 4.748969 11.939046 43 H 4.000195 3.234113 2.078038 4.614619 11.875707 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248745 3.198133 1.546153 0.000000 15 C 3.982601 3.592242 2.540350 1.555754 0.000000 16 C 4.080958 3.709539 3.552691 2.554554 1.394135 17 C 4.484294 4.662788 4.679486 3.816354 2.384609 18 C 4.846719 5.426298 5.059619 4.341483 2.786105 19 C 4.738304 5.332650 4.409824 3.854222 2.431254 20 C 4.279609 4.463511 3.140841 2.575030 1.390575 21 C 5.592008 4.604179 2.498408 1.472198 2.424265 22 C 6.771680 5.504815 3.566061 2.556314 3.607066 23 C 8.789603 7.190655 5.612034 4.708107 5.824178 24 C 8.969955 7.610528 5.671273 4.773334 5.745737 25 C 10.326186 9.035973 6.991599 6.140969 7.019841 26 C 11.444792 10.011492 8.103016 7.267987 8.220768 27 C 12.703133 11.331814 9.338410 8.525725 9.415208 28 C 12.949284 11.760151 9.600242 8.809931 9.569651 29 C 11.978215 10.948847 8.688745 7.912514 8.566129 30 C 10.639334 9.578970 7.349555 6.542391 7.238589 31 C 14.318978 13.167673 10.972418 10.203260 10.922428 32 H 1.077318 3.125869 4.441213 5.198779 4.726858 33 H 3.142801 1.075935 2.841031 3.309731 3.996253 34 H 4.281670 3.495589 3.790407 2.785532 2.174619 35 H 5.599710 6.360161 6.128324 5.423265 3.867539 36 H 5.842638 5.198210 2.903960 2.186777 2.666123 37 H 9.628329 7.918291 6.519022 5.651597 6.784239 38 H 11.430568 9.852927 8.139655 7.309692 8.353070 39 H 13.576590 12.120271 10.213697 9.408491 10.341489 40 H 12.356082 11.481269 9.143627 8.407651 8.940231 41 H 9.922852 9.026743 6.719878 5.935843 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549206 4.676601 4.973369 4.270904 2.989839 22 C 4.494085 5.664213 6.081239 5.487400 4.281284 23 C 6.429526 7.627051 8.221833 7.786355 6.640494 24 C 6.543461 7.632145 7.996564 7.391332 6.289051 25 C 7.848103 8.849329 9.095720 8.427531 7.403938 26 C 8.959134 9.998024 10.338789 9.741025 8.707595 27 C 10.183623 11.160502 11.411571 10.768219 9.791978 28 C 10.425157 11.300896 11.382481 10.643274 9.750247 29 C 9.494055 10.304614 10.271430 9.460020 8.610629 30 C 8.171568 9.038192 9.071776 8.280081 7.361718 31 C 11.783879 12.612323 12.633514 11.873562 11.033570 32 H 4.727984 4.846740 5.039861 5.007635 4.812163 33 H 4.037116 5.143735 6.065549 6.028659 5.070155 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947822 4.854801 4.842464 3.900620 2.686817 37 H 7.285791 8.490893 9.163999 8.798378 7.666063 38 H 8.994928 10.102104 10.580193 10.072884 8.995705 39 H 11.058351 12.059863 12.371504 11.771270 10.783225 40 H 9.913323 10.626455 10.454263 9.577049 8.820386 41 H 7.513275 8.310573 8.230700 7.364856 6.487239 42 H 4.061064 5.005068 5.089440 4.185912 2.943432 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004963 4.716510 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455527 5.537602 4.960285 3.745630 2.413882 30 C 5.092592 4.157184 3.788732 2.470788 1.398102 31 C 8.773314 7.727947 6.606783 5.678729 4.211372 32 H 6.502420 7.732751 9.810360 9.939826 11.272997 33 H 4.633328 5.291262 6.670209 7.267164 8.716185 34 H 3.878532 4.599696 6.240133 6.583222 7.950667 35 H 6.010100 7.079269 9.170692 8.914634 9.955204 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184184 4.827426 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936744 6.178772 5.902660 4.610815 3.394535 41 H 4.465567 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865851 6.051879 5.870076 7.065293 43 H 2.813237 3.526825 5.232950 5.433400 6.755137 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425294 13.664640 13.857840 12.840610 11.518271 33 H 9.578662 10.929153 11.474816 10.773130 9.402137 34 H 8.946361 10.225449 10.606835 9.789130 8.447536 35 H 11.194542 12.223376 12.142949 11.015374 9.868599 36 H 6.234877 7.305226 7.293866 6.206404 4.909549 37 H 2.874556 4.204856 5.250219 5.291674 4.305967 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260680 9.410605 9.524255 8.513305 7.227972 43 H 7.753570 9.007592 9.373758 8.572754 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211652 0.000000 33 H 12.894435 4.154526 0.000000 34 H 11.991966 5.008640 3.572873 0.000000 35 H 13.351915 5.625585 7.021262 4.248734 0.000000 36 H 8.610156 6.653134 5.401914 4.511807 5.828155 37 H 6.580275 10.666582 7.292634 6.987952 10.097957 38 H 4.566924 12.444703 9.315199 8.853369 11.462923 39 H 2.665387 14.558797 11.651981 11.032019 13.184452 40 H 2.667073 13.164972 11.392953 10.308048 11.141468 41 H 4.583014 10.754231 8.960345 7.902992 9.013968 42 H 10.847434 4.578905 3.826682 4.525831 6.122993 43 H 10.749851 5.144615 2.779308 4.438660 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585788 2.201807 0.000000 39 H 8.302174 4.645020 2.446182 0.000000 40 H 6.530812 6.313315 4.946017 4.292149 0.000000 41 H 4.103891 4.788137 4.288538 4.944314 2.472272 42 H 2.671265 7.020538 8.426243 10.337911 8.855453 43 H 3.372047 6.051973 7.701685 9.822294 9.108602 41 42 43 41 H 0.000000 42 H 6.496007 0.000000 43 H 6.740251 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0829173887 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0477256212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000068 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2673 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2673 236. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001115 -0.000000141 -0.000000549 2 9 -0.000001804 0.000002692 0.000000619 3 9 0.000000823 -0.000000106 0.000000282 4 8 -0.000001470 0.000000031 -0.000000571 5 1 -0.000001766 0.000000671 -0.000000306 6 7 -0.000002249 -0.000000291 -0.000001292 7 7 -0.000001023 -0.000000583 -0.000000618 8 7 -0.000001154 -0.000000823 -0.000001025 9 7 0.000000664 -0.000000222 0.000000046 10 7 0.000003742 -0.000000776 0.000001014 11 6 -0.000001737 -0.000000368 -0.000000889 12 6 -0.000002378 -0.000000456 -0.000000893 13 6 -0.000000704 -0.000000866 -0.000000563 14 6 -0.000000834 -0.000000026 -0.000000191 15 6 -0.000000476 0.000000630 0.000000184 16 6 -0.000001272 0.000001425 0.000000141 17 6 -0.000001131 0.000002193 0.000000651 18 6 -0.000000314 0.000001936 0.000000920 19 6 0.000000329 0.000001366 0.000000827 20 6 0.000000377 0.000000840 0.000000554 21 6 0.000000085 -0.000000232 -0.000000310 22 6 -0.000000022 -0.000000302 -0.000000052 23 6 -0.000000474 -0.000000402 -0.000000475 24 6 0.000000332 -0.000000383 0.000000121 25 6 0.000001154 -0.000000380 0.000000163 26 6 0.000000908 -0.000000594 0.000000038 27 6 0.000001589 -0.000000634 0.000000276 28 6 0.000002511 -0.000000698 0.000000534 29 6 0.000002644 -0.000000463 0.000000828 30 6 0.000002021 -0.000000475 0.000000530 31 6 0.000003029 -0.000000616 0.000001078 32 1 -0.000001641 -0.000000220 -0.000000789 33 1 -0.000002607 -0.000000661 -0.000001334 34 1 -0.000001959 0.000001417 -0.000000046 35 1 -0.000000245 0.000002668 0.000001257 36 1 0.000000679 -0.000000142 0.000000213 37 1 -0.000000835 -0.000000431 -0.000000517 38 1 0.000000250 -0.000000663 -0.000000255 39 1 0.000001412 -0.000000785 0.000000185 40 1 0.000003342 -0.000000423 0.000001107 41 1 0.000002143 -0.000000287 0.000000698 42 1 0.000000013 -0.000001044 -0.000000555 43 1 -0.000000837 -0.000001374 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003742 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000043 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 49 DE= -4.09D-11 DEPred=-1.12D-11 R= 3.64D+00 Trust test= 3.64D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00089 0.00343 0.00518 0.00615 0.00980 Eigenvalues --- 0.01173 0.01342 0.01520 0.01627 0.01842 Eigenvalues --- 0.01880 0.01894 0.01975 0.02083 0.02119 Eigenvalues --- 0.02125 0.02157 0.02183 0.02188 0.02224 Eigenvalues --- 0.02226 0.02232 0.02254 0.02257 0.02284 Eigenvalues --- 0.02292 0.02396 0.02481 0.02494 0.02503 Eigenvalues --- 0.02675 0.03588 0.04699 0.05340 0.05519 Eigenvalues --- 0.05753 0.06414 0.06550 0.07275 0.07409 Eigenvalues --- 0.07954 0.08347 0.09150 0.11913 0.12763 Eigenvalues --- 0.14289 0.15782 0.15911 0.15964 0.15984 Eigenvalues --- 0.16004 0.16005 0.16015 0.16061 0.16104 Eigenvalues --- 0.16137 0.16625 0.19831 0.21691 0.22103 Eigenvalues --- 0.22911 0.23008 0.23116 0.23693 0.23826 Eigenvalues --- 0.23911 0.24317 0.24625 0.24914 0.25023 Eigenvalues --- 0.25133 0.25678 0.25853 0.25981 0.26383 Eigenvalues --- 0.28521 0.28936 0.32898 0.33868 0.34750 Eigenvalues --- 0.34924 0.35444 0.35531 0.35781 0.35841 Eigenvalues --- 0.35877 0.35919 0.35957 0.36139 0.36324 Eigenvalues --- 0.36405 0.36471 0.36784 0.38454 0.40768 Eigenvalues --- 0.41167 0.41528 0.42357 0.42616 0.42969 Eigenvalues --- 0.43903 0.45397 0.45816 0.46253 0.46680 Eigenvalues --- 0.47045 0.47138 0.47510 0.47988 0.49911 Eigenvalues --- 0.50125 0.52086 0.52257 0.52556 0.53451 Eigenvalues --- 0.53821 0.54949 0.55818 0.56929 0.57780 Eigenvalues --- 0.60553 0.67338 1.28901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.74178785D-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= 8.86313711D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 -0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 -0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11472 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08790 0.00000 0.00000 0.00005 0.00005 -3.08785 D80 0.05476 0.00000 0.00000 0.00005 0.00005 0.05481 D81 0.06410 0.00000 0.00000 0.00005 0.00005 0.06415 D82 -3.07643 0.00000 0.00000 0.00005 0.00005 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.880320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233563 5.343779 7.762169 2 9 0 -0.194405 7.364162 1.412212 3 9 0 2.991350 10.101033 4.849274 4 8 0 2.755381 5.899211 5.089570 5 1 0 1.812181 5.708053 5.018228 6 7 0 4.877957 6.224323 1.533475 7 7 0 4.822031 8.232272 2.564657 8 7 0 4.703350 7.230560 3.463967 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131160 9.169923 15.925980 11 6 0 4.927771 7.576508 1.427355 12 6 0 4.727050 6.045530 2.830290 13 6 0 4.437386 7.514113 4.849487 14 6 0 2.941731 7.292269 5.172580 15 6 0 2.057496 8.057057 4.146132 16 6 0 1.276720 7.346042 3.235936 17 6 0 0.554451 8.056578 2.294858 18 6 0 0.537357 9.448229 2.270978 19 6 0 1.343652 10.155241 3.146609 20 6 0 2.095436 9.442818 4.036930 21 6 0 2.587086 7.820919 6.500031 22 6 0 2.230943 7.104865 7.620927 23 6 0 1.795332 5.502575 9.373655 24 6 0 1.660188 6.847937 9.749143 25 6 0 1.278787 7.323853 11.084019 26 6 0 1.083428 6.438394 12.146904 27 6 0 0.720715 6.909108 13.395003 28 6 0 0.549312 8.281625 13.593530 29 6 0 0.744335 9.176109 12.536718 30 6 0 1.106473 8.695385 11.293528 31 6 0 0.173856 8.771802 14.881153 32 1 0 5.052086 8.090969 0.489010 33 1 0 4.635057 5.108502 3.351014 34 1 0 1.258574 6.267413 3.203865 35 1 0 -0.148957 9.934305 1.583834 36 1 0 2.595195 8.894971 6.619388 37 1 0 1.646551 4.628500 9.985831 38 1 0 1.216383 5.374988 12.012077 39 1 0 0.571127 6.221923 14.214385 40 1 0 0.610987 10.236044 12.695245 41 1 0 1.258879 9.376324 10.469656 42 1 0 4.715616 8.544806 5.032927 43 1 0 5.023325 6.850328 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200268 5.438997 4.154135 4.670013 7 N 6.485190 5.219806 3.473203 4.011160 4.631511 8 N 5.304180 5.311831 3.617961 2.865251 3.618372 9 N 2.598219 7.655191 4.714029 4.189964 4.253678 10 N 9.320896 14.625808 11.546015 11.681501 11.607763 11 C 7.236968 5.126598 4.672525 4.576508 5.108072 12 C 5.570760 5.288710 4.851398 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407917 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330101 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812637 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670659 4.151783 2.852438 2.983368 23 C 1.677543 8.414817 6.560969 4.408220 4.360304 24 C 2.557208 8.556309 6.030203 4.879667 4.868674 25 C 3.983337 9.783444 7.036878 6.335878 6.299931 26 C 4.663357 10.850047 8.385135 7.272696 7.202951 27 C 6.038856 12.026296 9.400726 8.610457 8.532536 28 C 6.743324 12.238438 9.259364 9.102746 9.041787 29 C 6.300862 11.310129 8.062342 8.381072 8.348376 30 C 4.997409 10.055091 6.859812 7.001899 6.985812 31 C 8.165394 13.547303 10.504462 10.525737 10.456956 32 H 8.269822 5.376450 5.224835 5.589616 6.057152 33 H 5.028003 5.671918 5.465521 2.679735 3.332821 34 H 4.752035 2.554217 4.517358 2.435547 1.977695 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408502 9.185854 7.625046 5.178570 5.086251 38 H 4.370051 10.876777 8.763091 7.110867 7.027078 39 H 6.720560 12.875806 10.421626 9.388150 9.293738 40 H 7.134581 11.670613 8.200221 9.014036 8.993451 41 H 4.953979 9.391386 5.925821 6.578386 6.593968 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204863 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033018 16 C 4.138301 3.715542 3.436151 5.578207 12.897515 17 C 4.757055 4.279708 4.388905 6.619117 13.693688 18 C 5.456949 4.463544 4.867933 6.859408 13.674189 19 C 5.526810 4.016915 4.465652 6.151649 12.901870 20 C 4.936438 3.326760 3.467504 5.038745 12.098831 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273382 10.441006 9.440591 3.704971 4.818495 27 C 12.587590 11.656241 10.704681 4.844014 3.498975 28 C 12.977465 11.827706 10.998583 5.044046 2.586975 29 C 12.119044 10.814825 10.088299 4.204654 3.500518 30 C 10.751227 9.498055 8.739867 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603863 14.047838 34 H 3.986477 4.119161 3.586334 5.784297 13.122810 35 H 6.247909 5.345058 5.864300 7.791813 14.362512 36 H 6.181413 4.673202 4.143822 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685711 38 H 11.132367 10.508022 9.416596 4.059976 5.615696 39 H 13.392321 12.562956 11.561320 5.803264 3.480441 40 H 12.605001 11.152436 10.535506 4.841792 3.482103 41 H 10.143380 8.746080 8.096195 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875692 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816354 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738313 5.332652 4.409824 3.854222 2.431254 20 C 4.279617 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444781 10.011475 8.102994 7.267983 8.220781 27 C 12.703123 11.331798 9.338389 8.525723 9.415221 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978222 10.948849 8.688750 7.912517 8.566132 30 C 10.639342 9.578973 7.349562 6.542393 7.238590 31 C 14.318978 13.167666 10.972410 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495586 3.790407 2.785532 2.174619 35 H 5.599720 6.360163 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651596 6.784245 38 H 11.430549 9.852900 8.139620 7.309686 8.353087 39 H 13.576575 12.120249 10.213669 9.408487 10.341506 40 H 12.356097 11.481278 9.143641 8.407655 8.940231 41 H 9.922869 9.026756 6.719899 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270905 2.989840 22 C 4.494091 5.664220 6.081245 5.487404 4.281287 23 C 6.429536 7.627063 8.221844 7.786361 6.640498 24 C 6.543472 7.632158 7.996575 7.391340 6.289056 25 C 7.848115 8.849345 9.095735 8.427541 7.403945 26 C 8.959160 9.998057 10.338821 9.741046 8.707606 27 C 10.183649 11.160535 11.411603 10.768241 9.791990 28 C 10.425172 11.300915 11.382500 10.643288 9.750255 29 C 9.494058 10.304616 10.271432 9.460022 8.610633 30 C 8.171567 9.038190 9.071774 8.280080 7.361720 31 C 11.783895 12.612344 12.633534 11.873577 11.033580 32 H 4.727992 4.846751 5.039875 5.007648 4.812173 33 H 4.037110 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842464 3.900620 2.686817 37 H 7.285802 8.490906 9.164009 8.798385 7.666067 38 H 8.994963 10.102150 10.580235 10.072911 8.995718 39 H 11.058384 12.059907 12.371546 11.771298 10.783240 40 H 9.913317 10.626445 10.454254 9.577044 8.820387 41 H 7.513260 8.310552 8.230679 7.364843 6.487235 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272998 33 H 4.633324 5.291256 6.670198 7.267154 8.716175 34 H 3.878535 4.599702 6.240144 6.583234 7.950679 35 H 6.010101 7.079275 9.170704 8.914648 9.955221 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184178 4.827422 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770901 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232938 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425286 13.664634 13.857842 12.840620 11.518281 33 H 9.578641 10.929134 11.474806 10.773129 9.402137 34 H 8.946388 10.225476 10.606849 9.789131 8.447534 35 H 11.194580 12.223414 12.142971 11.015375 9.868596 36 H 6.234873 7.305223 7.293867 6.206409 4.909554 37 H 2.874554 4.204854 5.250214 5.291669 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260656 9.410582 9.524247 8.513313 7.227982 43 H 7.753536 9.007560 9.373743 8.572758 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991981 5.008645 3.572866 0.000000 35 H 13.351940 5.625600 7.021260 4.248734 0.000000 36 H 8.610157 6.653140 5.401912 4.511808 5.828155 37 H 6.580270 10.666582 7.292625 6.987963 10.097969 38 H 4.566925 12.444687 9.315169 8.853406 11.462974 39 H 2.665387 14.558786 11.651956 11.032053 13.184503 40 H 2.667073 13.164987 11.392958 10.308041 11.141455 41 H 4.583015 10.754248 8.960354 7.902977 9.013943 42 H 10.847427 4.578904 3.826683 4.525829 6.122991 43 H 10.749836 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530819 6.313309 4.946017 4.292149 0.000000 41 H 4.103901 4.788132 4.288538 4.944315 2.472272 42 H 2.671266 7.020532 8.426204 10.337879 8.855473 43 H 3.372047 6.051962 7.701633 9.822251 9.108618 41 42 43 41 H 0.000000 42 H 6.496036 0.000000 43 H 6.740277 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825587046 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473669446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000050 0.000028 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2313 1546. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1217 918. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001065 -0.000000284 -0.000000565 2 9 -0.000001803 0.000002724 0.000000689 3 9 0.000000947 0.000000061 0.000000408 4 8 -0.000001563 0.000000091 -0.000000588 5 1 -0.000001722 0.000000646 -0.000000342 6 7 -0.000002505 -0.000000369 -0.000001131 7 7 -0.000000930 -0.000000558 -0.000000616 8 7 -0.000001295 -0.000000667 -0.000000839 9 7 0.000000639 -0.000000313 0.000000101 10 7 0.000003673 -0.000000743 0.000001107 11 6 -0.000001672 -0.000000398 -0.000000832 12 6 -0.000002114 -0.000000555 -0.000001198 13 6 -0.000000639 -0.000000874 -0.000000790 14 6 -0.000000668 -0.000000054 -0.000000330 15 6 -0.000000550 0.000000651 0.000000186 16 6 -0.000001278 0.000001373 0.000000212 17 6 -0.000001131 0.000002025 0.000000588 18 6 -0.000000309 0.000002069 0.000000934 19 6 0.000000352 0.000001475 0.000000803 20 6 0.000000166 0.000000649 0.000000412 21 6 -0.000000009 -0.000000131 -0.000000024 22 6 -0.000000119 -0.000000175 -0.000000072 23 6 -0.000000485 -0.000000389 -0.000000373 24 6 0.000000482 -0.000000317 -0.000000145 25 6 0.000001100 -0.000000469 0.000000200 26 6 0.000000872 -0.000000621 0.000000159 27 6 0.000001525 -0.000000510 0.000000306 28 6 0.000002420 -0.000000573 0.000000757 29 6 0.000002666 -0.000000591 0.000000941 30 6 0.000001994 -0.000000308 0.000000630 31 6 0.000003241 -0.000000804 0.000000603 32 1 -0.000001666 -0.000000207 -0.000000760 33 1 -0.000002560 -0.000000643 -0.000001345 34 1 -0.000001915 0.000001421 -0.000000039 35 1 -0.000000212 0.000002637 0.000001270 36 1 0.000000696 -0.000000200 0.000000170 37 1 -0.000000836 -0.000000421 -0.000000549 38 1 0.000000212 -0.000000648 -0.000000242 39 1 0.000001402 -0.000000771 0.000000124 40 1 0.000003373 -0.000000456 0.000001081 41 1 0.000002181 -0.000000305 0.000000688 42 1 -0.000000005 -0.000001089 -0.000000546 43 1 -0.000000889 -0.000001378 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000041 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 DE= 1.41D-11 DEPred=-6.88D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00316 0.00508 0.00613 0.00987 Eigenvalues --- 0.01172 0.01335 0.01524 0.01626 0.01842 Eigenvalues --- 0.01879 0.01908 0.01971 0.02095 0.02120 Eigenvalues --- 0.02124 0.02167 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02234 0.02254 0.02258 0.02287 Eigenvalues --- 0.02326 0.02424 0.02481 0.02503 0.02512 Eigenvalues --- 0.02679 0.03592 0.04710 0.05313 0.05527 Eigenvalues --- 0.05754 0.06405 0.06508 0.07271 0.07419 Eigenvalues --- 0.07952 0.08350 0.09159 0.11933 0.12775 Eigenvalues --- 0.14397 0.15788 0.15906 0.15962 0.15987 Eigenvalues --- 0.16004 0.16007 0.16014 0.16062 0.16110 Eigenvalues --- 0.16138 0.16628 0.19801 0.21764 0.22128 Eigenvalues --- 0.22929 0.23006 0.23126 0.23679 0.23818 Eigenvalues --- 0.23907 0.24315 0.24629 0.24916 0.25027 Eigenvalues --- 0.25126 0.25687 0.25853 0.26004 0.26411 Eigenvalues --- 0.28539 0.28942 0.32913 0.33922 0.34774 Eigenvalues --- 0.34923 0.35416 0.35531 0.35774 0.35845 Eigenvalues --- 0.35877 0.35921 0.35957 0.36140 0.36325 Eigenvalues --- 0.36407 0.36467 0.36787 0.38387 0.40797 Eigenvalues --- 0.41119 0.41427 0.42355 0.42737 0.42975 Eigenvalues --- 0.43965 0.45430 0.45846 0.46247 0.46705 Eigenvalues --- 0.47039 0.47151 0.47511 0.47944 0.49927 Eigenvalues --- 0.50110 0.52092 0.52264 0.52563 0.53465 Eigenvalues --- 0.53779 0.55008 0.55741 0.56976 0.57709 Eigenvalues --- 0.60556 0.67364 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.85469983D-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: 0.34098 0.65902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 0.00000 3.17010 R3 2.54888 -0.00000 -0.00000 0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 0.00000 2.60193 R5 1.82362 0.00000 -0.00000 0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 -0.00000 0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49019 -0.00000 -0.00000 0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 -0.00000 0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 -0.00000 0.00000 2.53984 R12 2.71937 -0.00000 -0.00000 0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 -0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 -0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92181 0.00000 -0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 -0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 -0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 -0.00000 0.00000 2.63042 R28 2.61623 0.00000 -0.00000 0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 -0.00000 0.00000 -0.00000 2.05230 R30 2.58098 0.00000 -0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 -0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 -0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 -0.00000 0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 0.00000 2.77337 R36 2.64016 0.00000 -0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 0.00000 2.64203 R38 2.61226 -0.00000 -0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 -0.00000 0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 -0.00000 0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 -0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 -0.00000 0.00000 -0.00000 2.04088 R46 2.04027 0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 -0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 -0.00000 0.00000 1.90681 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 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0.00000 0.00000 3.13377 D77 -3.13290 0.00000 -0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D79 -3.08785 -0.00000 -0.00003 -0.00000 -0.00003 -3.08788 D80 0.05481 -0.00000 -0.00003 -0.00000 -0.00003 0.05477 D81 0.06415 -0.00000 -0.00004 -0.00000 -0.00004 0.06411 D82 -3.07638 -0.00000 -0.00003 -0.00000 -0.00003 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 -0.00000 0.00000 -0.00000 0.00774 D85 0.00210 0.00000 -0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 -0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 -0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 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 0.000022 0.000004 NO Predicted change in Energy=-1.504128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233578 5.343779 7.762172 2 9 0 -0.194412 7.364146 1.412224 3 9 0 2.991344 10.101034 4.849271 4 8 0 2.755394 5.899210 5.089572 5 1 0 1.812194 5.708049 5.018233 6 7 0 4.877957 6.224332 1.533470 7 7 0 4.822024 8.232281 2.564652 8 7 0 4.703352 7.230568 3.463962 9 7 0 1.900429 7.716658 8.766761 10 7 0 -0.131172 9.169926 15.925975 11 6 0 4.927763 7.576517 1.427349 12 6 0 4.727056 6.045538 2.830286 13 6 0 4.437391 7.514120 4.849483 14 6 0 2.941738 7.292270 5.172581 15 6 0 2.057496 8.057053 4.146135 16 6 0 1.276719 7.346034 3.235942 17 6 0 0.554444 8.056566 2.294867 18 6 0 0.537344 9.448217 2.270986 19 6 0 1.343639 10.155233 3.146613 20 6 0 2.095430 9.442814 4.036932 21 6 0 2.587093 7.820919 6.500031 22 6 0 2.230952 7.104865 7.620928 23 6 0 1.795343 5.502574 9.373657 24 6 0 1.660194 6.847936 9.749144 25 6 0 1.278788 7.323853 11.084019 26 6 0 1.083390 6.438392 12.146894 27 6 0 0.720673 6.909106 13.394992 28 6 0 0.549307 8.281626 13.593527 29 6 0 0.744370 9.176113 12.536725 30 6 0 1.106511 8.695389 11.293536 31 6 0 0.173847 8.771805 14.881148 32 1 0 5.052071 8.090978 0.489004 33 1 0 4.635071 5.108510 3.351010 34 1 0 1.258577 6.267405 3.203873 35 1 0 -0.148975 9.934289 1.583844 36 1 0 2.595199 8.894971 6.619388 37 1 0 1.646567 4.628499 9.985834 38 1 0 1.216313 5.374983 12.012061 39 1 0 0.571053 6.221919 14.214366 40 1 0 0.611051 10.236051 12.695258 41 1 0 1.258947 9.376329 10.469671 42 1 0 4.715617 8.544813 5.032923 43 1 0 5.023335 6.850337 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799903 4.446620 4.551622 0.965017 0.000000 6 N 6.823843 5.200269 5.438994 4.154135 4.670012 7 N 6.485191 5.219806 3.473199 4.011159 4.631509 8 N 5.304183 5.311833 3.617959 2.865251 3.618372 9 N 2.598218 7.655184 4.714029 4.189964 4.253676 10 N 9.320897 14.625792 11.546013 11.681501 11.607760 11 C 7.236969 5.126598 4.672521 4.576508 5.108070 12 C 5.570763 5.288712 4.851396 3.002206 3.660250 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479171 17 C 6.330097 1.348810 4.079622 4.160378 3.809750 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670654 4.151783 2.852438 2.983367 23 C 1.677543 8.414808 6.560969 4.408220 4.360301 24 C 2.557209 8.556299 6.030203 4.879667 4.868672 25 C 3.983338 9.783433 7.036878 6.335878 6.299929 26 C 4.663357 10.850020 8.385138 7.272696 7.202942 27 C 6.038857 12.026270 9.400728 8.610457 8.532529 28 C 6.743324 12.238425 9.259363 9.102746 9.041785 29 C 6.300863 11.310130 8.062339 8.381073 8.348379 30 C 4.997409 10.055095 6.859809 7.001899 6.985816 31 C 8.165395 13.547289 10.504460 10.525737 10.456954 32 H 8.269823 5.376449 5.224830 5.589615 6.057150 33 H 5.028008 5.671921 5.465521 2.679737 3.332823 34 H 4.752031 2.554217 4.517359 2.435547 1.977694 35 H 8.057361 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185845 7.625047 5.178569 5.086248 38 H 4.370052 10.876739 8.763095 7.110867 7.027065 39 H 6.720560 12.875770 10.421628 9.388149 9.293727 40 H 7.134582 11.670624 8.200216 9.014037 8.993457 41 H 4.953980 9.391405 5.925815 6.578387 6.593978 42 H 4.884254 6.213842 2.329950 3.293160 4.059226 43 H 3.905508 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204863 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095541 14 C 4.258235 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033012 16 C 4.138301 3.715542 3.436152 5.578202 12.897506 17 C 4.757054 4.279708 4.388906 6.619111 13.693675 18 C 5.456948 4.463543 4.867934 6.859402 13.674176 19 C 5.526809 4.016912 4.465652 6.151645 12.901860 20 C 4.936436 3.326757 3.467504 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838277 1.340324 8.877945 23 C 8.455293 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265278 9.271428 8.354735 2.431134 5.370337 26 C 11.273390 10.441015 9.440603 3.704972 4.818494 27 C 12.587597 11.656248 10.704691 4.844015 3.498975 28 C 12.977467 11.827707 10.998586 5.044045 2.586975 29 C 12.119041 10.814819 10.088295 4.204653 3.500518 30 C 10.751224 9.498049 8.739862 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047843 34 H 3.986478 4.119161 3.586335 5.784292 13.122801 35 H 6.247908 5.345058 5.864301 7.791806 14.362495 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658296 3.329761 7.685714 38 H 11.132380 10.508037 9.416614 4.059978 5.615695 39 H 13.392331 12.562967 11.561334 5.803265 3.480441 40 H 12.604994 11.152425 10.535496 4.841790 3.482103 41 H 10.143372 8.746067 8.096182 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939041 43 H 4.000194 3.234112 2.078038 4.614614 11.875700 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709538 3.552692 2.554555 1.394135 17 C 4.484300 4.662789 4.679487 3.816355 2.384609 18 C 4.846726 5.426300 5.059619 4.341483 2.786105 19 C 4.738311 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463511 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789602 7.190651 5.612030 4.708107 5.824180 24 C 8.969955 7.610525 5.671269 4.773333 5.745739 25 C 10.326186 9.035970 6.991595 6.140968 7.019844 26 C 11.444788 10.011485 8.103007 7.267985 8.220773 27 C 12.703130 11.331808 9.338402 8.525724 9.415213 28 C 12.949284 11.760147 9.600238 8.809931 9.569655 29 C 11.978218 10.948847 8.688746 7.912515 8.566131 30 C 10.639337 9.578970 7.349556 6.542392 7.238591 31 C 14.318978 13.167670 10.972414 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309729 3.996250 34 H 4.281674 3.495588 3.790408 2.785532 2.174619 35 H 5.599718 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918288 6.519018 5.651596 6.784241 38 H 11.430561 9.852916 8.139641 7.309689 8.353076 39 H 13.576585 12.120263 10.213686 9.408489 10.341495 40 H 12.356087 11.481271 9.143630 8.407653 8.940232 41 H 9.922858 9.026747 6.719884 5.935844 6.508862 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664216 6.081241 5.487401 4.281285 23 C 6.429530 7.627056 8.221837 7.786357 6.640496 24 C 6.543466 7.632150 7.996568 7.391335 6.289053 25 C 7.848108 8.849335 9.095725 8.427534 7.403941 26 C 8.959144 9.998036 10.338800 9.741032 8.707599 27 C 10.183633 11.160514 11.411582 10.768226 9.791982 28 C 10.425163 11.300903 11.382488 10.643279 9.750250 29 C 9.494058 10.304616 10.271431 9.460021 8.610631 30 C 8.171569 9.038193 9.071776 8.280081 7.361720 31 C 11.783886 12.612331 12.633521 11.873567 11.033574 32 H 4.727990 4.846749 5.039872 5.007644 4.812169 33 H 4.037113 5.143733 6.065548 6.028658 5.070153 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686816 37 H 7.285795 8.490898 9.164002 8.798380 7.666064 38 H 8.994940 10.102119 10.580207 10.072893 8.995709 39 H 11.058363 12.059879 12.371519 11.771279 10.783231 40 H 9.913323 10.626453 10.454261 9.577048 8.820387 41 H 7.513271 8.310567 8.230694 7.364852 6.487238 42 H 4.061063 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810361 9.939827 11.272998 33 H 4.633326 5.291259 6.670204 7.267160 8.716180 34 H 3.878533 4.599699 6.240138 6.583227 7.950672 35 H 6.010100 7.079271 9.170695 8.914638 9.955210 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870072 7.065288 43 H 2.813236 3.526822 5.232944 5.433394 6.755130 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664638 13.857841 12.840614 11.518275 33 H 9.578653 10.929145 11.474811 10.773128 9.402136 34 H 8.946371 10.225460 10.606841 9.789132 8.447537 35 H 11.194554 12.223388 12.142956 11.015375 9.868598 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204855 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260671 9.410596 9.524251 8.513306 7.227974 43 H 7.753557 9.007580 9.373751 8.572754 7.247285 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991973 5.008645 3.572869 0.000000 35 H 13.351924 5.625597 7.021261 4.248734 0.000000 36 H 8.610156 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666583 7.292630 6.987957 10.097961 38 H 4.566924 12.444698 9.315187 8.853382 11.462939 39 H 2.665387 14.558793 11.651971 11.032032 13.184469 40 H 2.667073 13.164978 11.392953 10.308048 11.141464 41 H 4.583015 10.754238 8.960347 7.902989 9.013960 42 H 10.847430 4.578904 3.826683 4.525830 6.122993 43 H 10.749844 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530814 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426228 10.337899 8.855458 43 H 3.372047 6.051968 7.701666 9.822277 9.108606 41 42 43 41 H 0.000000 42 H 6.496015 0.000000 43 H 6.740258 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827287820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475370201 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000034 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2494. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1918 1791. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001082 -0.000000235 -0.000000582 2 9 -0.000001821 0.000002704 0.000000654 3 9 0.000000798 -0.000000072 0.000000272 4 8 -0.000001581 0.000000068 -0.000000584 5 1 -0.000001683 0.000000668 -0.000000334 6 7 -0.000002458 -0.000000364 -0.000001138 7 7 -0.000000933 -0.000000533 -0.000000701 8 7 -0.000001264 -0.000000716 -0.000000862 9 7 0.000000640 -0.000000268 0.000000132 10 7 0.000003694 -0.000000750 0.000001092 11 6 -0.000001680 -0.000000339 -0.000000824 12 6 -0.000002166 -0.000000613 -0.000001160 13 6 -0.000000688 -0.000000858 -0.000000672 14 6 -0.000000720 -0.000000096 -0.000000296 15 6 -0.000000580 0.000000837 0.000000112 16 6 -0.000001265 0.000001399 0.000000221 17 6 -0.000001128 0.000002033 0.000000606 18 6 -0.000000294 0.000002097 0.000000934 19 6 0.000000446 0.000001284 0.000000926 20 6 0.000000288 0.000000780 0.000000503 21 6 0.000000023 -0.000000148 -0.000000089 22 6 -0.000000059 -0.000000213 -0.000000193 23 6 -0.000000500 -0.000000344 -0.000000354 24 6 0.000000406 -0.000000392 0.000000060 25 6 0.000001112 -0.000000460 0.000000203 26 6 0.000000923 -0.000000567 0.000000020 27 6 0.000001588 -0.000000712 0.000000267 28 6 0.000002456 -0.000000601 0.000000644 29 6 0.000002664 -0.000000460 0.000000776 30 6 0.000001992 -0.000000445 0.000000586 31 6 0.000003132 -0.000000688 0.000000902 32 1 -0.000001658 -0.000000215 -0.000000759 33 1 -0.000002572 -0.000000630 -0.000001342 34 1 -0.000001922 0.000001403 -0.000000039 35 1 -0.000000235 0.000002649 0.000001245 36 1 0.000000695 -0.000000189 0.000000178 37 1 -0.000000836 -0.000000419 -0.000000543 38 1 0.000000238 -0.000000632 -0.000000225 39 1 0.000001417 -0.000000774 0.000000175 40 1 0.000003340 -0.000000438 0.000001102 41 1 0.000002147 -0.000000294 0.000000697 42 1 -0.000000001 -0.000001082 -0.000000559 43 1 -0.000000874 -0.000001376 -0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000020 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 51 DE= 2.27D-12 DEPred=-1.50D-11 R=-1.51D-01 Trust test=-1.51D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00353 0.00521 0.00615 0.00969 Eigenvalues --- 0.01175 0.01341 0.01517 0.01627 0.01842 Eigenvalues --- 0.01876 0.01889 0.01988 0.02082 0.02119 Eigenvalues --- 0.02126 0.02150 0.02183 0.02189 0.02222 Eigenvalues --- 0.02226 0.02232 0.02254 0.02257 0.02289 Eigenvalues --- 0.02290 0.02403 0.02481 0.02495 0.02504 Eigenvalues --- 0.02678 0.03588 0.04703 0.05343 0.05510 Eigenvalues --- 0.05731 0.06420 0.06556 0.07271 0.07393 Eigenvalues --- 0.07958 0.08347 0.09148 0.11912 0.12757 Eigenvalues --- 0.14174 0.15787 0.15911 0.15963 0.15981 Eigenvalues --- 0.16004 0.16005 0.16015 0.16059 0.16103 Eigenvalues --- 0.16136 0.16634 0.19843 0.21621 0.22090 Eigenvalues --- 0.22908 0.23009 0.23116 0.23690 0.23842 Eigenvalues --- 0.23897 0.24308 0.24632 0.24918 0.25020 Eigenvalues --- 0.25132 0.25683 0.25856 0.26009 0.26398 Eigenvalues --- 0.28522 0.28973 0.32894 0.33829 0.34734 Eigenvalues --- 0.34924 0.35447 0.35527 0.35782 0.35841 Eigenvalues --- 0.35877 0.35916 0.35957 0.36143 0.36325 Eigenvalues --- 0.36415 0.36471 0.36786 0.38375 0.40764 Eigenvalues --- 0.41118 0.41539 0.42321 0.42696 0.42970 Eigenvalues --- 0.43866 0.45395 0.45791 0.46254 0.46673 Eigenvalues --- 0.47022 0.47128 0.47519 0.47902 0.49923 Eigenvalues --- 0.50156 0.52005 0.52281 0.52571 0.53428 Eigenvalues --- 0.53831 0.54915 0.55880 0.56954 0.57879 Eigenvalues --- 0.60595 0.67311 1.28878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.05798702D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69102 0.30898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 -0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 0.00000 2.54888 R4 2.60193 -0.00000 -0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 0.00000 2.66058 R7 2.56484 0.00000 -0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 -0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 -0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 -0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 -0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 -0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 -0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 -0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 -0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 -0.00000 0.00000 -0.00000 2.60205 R32 2.04222 0.00000 -0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 -0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 0.00000 2.03609 R35 2.77337 -0.00000 -0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 -0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 -0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 -0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 -0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 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-0.00000 -0.00385 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13935 -0.00000 -0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.281588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233574 5.343779 7.762171 2 9 0 -0.194411 7.364151 1.412221 3 9 0 2.991347 10.101034 4.849272 4 8 0 2.755390 5.899210 5.089572 5 1 0 1.812191 5.708050 5.018232 6 7 0 4.877956 6.224329 1.533472 7 7 0 4.822025 8.232278 2.564653 8 7 0 4.703351 7.230565 3.463963 9 7 0 1.900428 7.716658 8.766761 10 7 0 -0.131170 9.169925 15.925976 11 6 0 4.927764 7.576514 1.427351 12 6 0 4.727054 6.045535 2.830287 13 6 0 4.437390 7.514118 4.849484 14 6 0 2.941736 7.292269 5.172581 15 6 0 2.057497 8.057054 4.146134 16 6 0 1.276719 7.346036 3.235941 17 6 0 0.554446 8.056570 2.294865 18 6 0 0.537348 9.448221 2.270984 19 6 0 1.343643 10.155236 3.146612 20 6 0 2.095433 9.442815 4.036931 21 6 0 2.587091 7.820919 6.500031 22 6 0 2.230950 7.104865 7.620928 23 6 0 1.795340 5.502574 9.373657 24 6 0 1.660193 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083401 6.438393 12.146897 27 6 0 0.720686 6.909107 13.394995 28 6 0 0.549308 8.281626 13.593528 29 6 0 0.744359 9.176112 12.536722 30 6 0 1.106499 8.695387 11.293533 31 6 0 0.173849 8.771804 14.881149 32 1 0 5.052074 8.090975 0.489005 33 1 0 4.635067 5.108508 3.351011 34 1 0 1.258576 6.267407 3.203871 35 1 0 -0.148969 9.934294 1.583842 36 1 0 2.595199 8.894971 6.619388 37 1 0 1.646563 4.628499 9.985833 38 1 0 1.216335 5.374985 12.012066 39 1 0 0.571075 6.221920 14.214372 40 1 0 0.611030 10.236049 12.695254 41 1 0 1.258926 9.376328 10.469666 42 1 0 4.715618 8.544811 5.032924 43 1 0 5.023332 6.850334 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092169 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799903 4.446620 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154135 4.670012 7 N 6.485191 5.219806 3.473200 4.011159 4.631510 8 N 5.304182 5.311832 3.617959 2.865251 3.618372 9 N 2.598219 7.655185 4.714029 4.189964 4.253676 10 N 9.320897 14.625795 11.546014 11.681501 11.607761 11 C 7.236968 5.126598 4.672522 4.576507 5.108070 12 C 5.570762 5.288712 4.851397 3.002206 3.660250 13 C 4.248637 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479171 17 C 6.330098 1.348810 4.079622 4.160378 3.809750 18 C 7.062348 2.369872 3.618818 5.045753 4.812637 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540631 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670655 4.151783 2.852438 2.983367 23 C 1.677543 8.414810 6.560969 4.408220 4.360302 24 C 2.557209 8.556302 6.030203 4.879667 4.868672 25 C 3.983338 9.783435 7.036878 6.335878 6.299929 26 C 4.663357 10.850028 8.385137 7.272696 7.202944 27 C 6.038857 12.026277 9.400728 8.610457 8.532531 28 C 6.743324 12.238427 9.259363 9.102746 9.041785 29 C 6.300863 11.310128 8.062340 8.381073 8.348378 30 C 4.997409 10.055092 6.859810 7.001899 6.985814 31 C 8.165395 13.547292 10.504461 10.525737 10.456954 32 H 8.269822 5.376449 5.224831 5.589615 6.057150 33 H 5.028007 5.671921 5.465521 2.679737 3.332823 34 H 4.752032 2.554217 4.517359 2.435547 1.977694 35 H 8.057362 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185847 7.625047 5.178569 5.086249 38 H 4.370052 10.876750 8.763094 7.110867 7.027069 39 H 6.720560 12.875780 10.421628 9.388149 9.293730 40 H 7.134582 11.670619 8.200217 9.014036 8.993455 41 H 4.953980 9.391397 5.925817 6.578386 6.593974 42 H 4.884253 6.213841 2.329950 3.293160 4.059226 43 H 3.905507 6.636983 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506867 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312974 13 C 3.585191 2.425727 1.439029 4.671430 12.095541 14 C 4.258235 3.349686 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635810 12.033013 16 C 4.138301 3.715542 3.436152 5.578203 12.897508 17 C 4.757054 4.279707 4.388906 6.619113 13.693678 18 C 5.456947 4.463543 4.867933 6.859404 13.674179 19 C 5.526808 4.016912 4.465652 6.151646 12.901862 20 C 4.936436 3.326757 3.467504 5.038744 12.098826 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935656 6.809329 2.298158 7.752018 24 C 8.845346 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431134 5.370336 26 C 11.273388 10.441013 9.440599 3.704972 4.818494 27 C 12.587595 11.656246 10.704688 4.844015 3.498975 28 C 12.977466 11.827706 10.998586 5.044045 2.586975 29 C 12.119042 10.814821 10.088296 4.204653 3.500518 30 C 10.751224 9.498051 8.739864 2.823617 4.818354 31 C 14.379803 13.175459 12.379173 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603866 14.047842 34 H 3.986478 4.119161 3.586335 5.784293 13.122802 35 H 6.247908 5.345057 5.864301 7.791808 14.362499 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658295 3.329761 7.685713 38 H 11.132376 10.508032 9.416609 4.059978 5.615695 39 H 13.392328 12.562964 11.561330 5.803265 3.480441 40 H 12.604996 11.152428 10.535499 4.841790 3.482103 41 H 10.143374 8.746071 8.096186 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748965 11.939041 43 H 4.000194 3.234112 2.078038 4.614613 11.875698 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982605 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709538 3.552691 2.554554 1.394135 17 C 4.484300 4.662789 4.679486 3.816355 2.384609 18 C 4.846726 5.426299 5.059619 4.341483 2.786105 19 C 4.738311 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190650 5.612029 4.708107 5.824181 24 C 8.969955 7.610524 5.671268 4.773333 5.745740 25 C 10.326185 9.035969 6.991594 6.140968 7.019845 26 C 11.444786 10.011482 8.103003 7.267985 8.220775 27 C 12.703128 11.331805 9.338398 8.525724 9.415215 28 C 12.949283 11.760146 9.600237 8.809931 9.569656 29 C 11.978219 10.948848 8.688747 7.912516 8.566130 30 C 10.639338 9.578971 7.349558 6.542392 7.238590 31 C 14.318978 13.167669 10.972413 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309728 3.996250 34 H 4.281674 3.495588 3.790407 2.785532 2.174619 35 H 5.599718 6.360163 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651596 6.784242 38 H 11.430557 9.852911 8.139635 7.309688 8.353079 39 H 13.576582 12.120259 10.213681 9.408489 10.341498 40 H 12.356090 11.481273 9.143634 8.407653 8.940231 41 H 9.922861 9.026750 6.719889 5.935845 6.508860 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664217 6.081242 5.487401 4.281286 23 C 6.429532 7.627058 8.221839 7.786358 6.640496 24 C 6.543467 7.632152 7.996570 7.391336 6.289054 25 C 7.848110 8.849338 9.095728 8.427536 7.403942 26 C 8.959148 9.998042 10.338806 9.741036 8.707601 27 C 10.183637 11.160520 11.411588 10.768230 9.791985 28 C 10.425165 11.300906 11.382491 10.643281 9.750251 29 C 9.494057 10.304615 10.271430 9.460021 8.610631 30 C 8.171568 9.038191 9.071775 8.280080 7.361719 31 C 11.783888 12.612334 12.633524 11.873570 11.033576 32 H 4.727991 4.846749 5.039872 5.007644 4.812170 33 H 4.037113 5.143733 6.065548 6.028658 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686817 37 H 7.285797 8.490900 9.164004 8.798382 7.666065 38 H 8.994946 10.102128 10.580215 10.072898 8.995712 39 H 11.058369 12.059887 12.371527 11.771284 10.783233 40 H 9.913320 10.626449 10.454258 9.577046 8.820387 41 H 7.513267 8.310561 8.230689 7.364849 6.487237 42 H 4.061063 5.005067 5.089440 4.185911 2.943430 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291258 6.670202 7.267158 8.716179 34 H 3.878533 4.599699 6.240139 6.583229 7.950674 35 H 6.010100 7.079272 9.170698 8.914641 9.955213 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902659 4.610815 3.394535 41 H 4.465571 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865848 6.051875 5.870071 7.065287 43 H 2.813236 3.526821 5.232943 5.433393 6.755129 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840616 11.518277 33 H 9.578650 10.929142 11.474810 10.773129 9.402136 34 H 8.946376 10.225464 10.606842 9.789131 8.447535 35 H 11.194562 12.223396 12.142960 11.015374 9.868597 36 H 6.234875 7.305224 7.293866 6.206407 4.909551 37 H 2.874555 4.204855 5.250216 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260667 9.410592 9.524250 8.513309 7.227977 43 H 7.753551 9.007574 9.373750 8.572756 7.247287 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991974 5.008645 3.572869 0.000000 35 H 13.351928 5.625597 7.021261 4.248734 0.000000 36 H 8.610157 6.653138 5.401913 4.511808 5.828154 37 H 6.580272 10.666582 7.292628 6.987958 10.097963 38 H 4.566924 12.444695 9.315182 8.853389 11.462950 39 H 2.665387 14.558791 11.651967 11.032037 13.184479 40 H 2.667073 13.164980 11.392955 10.308044 11.141460 41 H 4.583014 10.754241 8.960350 7.902984 9.013954 42 H 10.847430 4.578904 3.826683 4.525830 6.122992 43 H 10.749842 5.144614 2.779310 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585784 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103897 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426221 10.337893 8.855463 43 H 3.372047 6.051967 7.701657 9.822270 9.108610 41 42 43 41 H 0.000000 42 H 6.496022 0.000000 43 H 6.740264 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827098765 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475181144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3231 372. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 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 -0.000001077 -0.000000260 -0.000000563 2 9 -0.000001805 0.000002717 0.000000679 3 9 0.000000895 0.000000001 0.000000355 4 8 -0.000001549 0.000000084 -0.000000577 5 1 -0.000001716 0.000000655 -0.000000336 6 7 -0.000002453 -0.000000356 -0.000001161 7 7 -0.000000944 -0.000000577 -0.000000646 8 7 -0.000001267 -0.000000709 -0.000000861 9 7 0.000000639 -0.000000273 0.000000115 10 7 0.000003707 -0.000000771 0.000001038 11 6 -0.000001679 -0.000000358 -0.000000854 12 6 -0.000002169 -0.000000550 -0.000001135 13 6 -0.000000673 -0.000000884 -0.000000722 14 6 -0.000000687 -0.000000062 -0.000000343 15 6 -0.000000571 0.000000706 0.000000145 16 6 -0.000001279 0.000001393 0.000000197 17 6 -0.000001113 0.000002095 0.000000603 18 6 -0.000000271 0.000002112 0.000000974 19 6 0.000000360 0.000001243 0.000000830 20 6 0.000000190 0.000000783 0.000000420 21 6 0.000000021 -0.000000153 -0.000000089 22 6 -0.000000086 -0.000000215 -0.000000094 23 6 -0.000000506 -0.000000363 -0.000000365 24 6 0.000000423 -0.000000369 -0.000000030 25 6 0.000001117 -0.000000456 0.000000210 26 6 0.000000911 -0.000000594 0.000000046 27 6 0.000001576 -0.000000735 0.000000266 28 6 0.000002466 -0.000000634 0.000000611 29 6 0.000002680 -0.000000439 0.000000755 30 6 0.000002007 -0.000000409 0.000000567 31 6 0.000003096 -0.000000635 0.000001036 32 1 -0.000001658 -0.000000212 -0.000000765 33 1 -0.000002570 -0.000000641 -0.000001339 34 1 -0.000001920 0.000001418 -0.000000036 35 1 -0.000000215 0.000002632 0.000001270 36 1 0.000000691 -0.000000170 0.000000178 37 1 -0.000000832 -0.000000422 -0.000000539 38 1 0.000000226 -0.000000638 -0.000000234 39 1 0.000001402 -0.000000775 0.000000173 40 1 0.000003351 -0.000000426 0.000001109 41 1 0.000002160 -0.000000302 0.000000705 42 1 -0.000000001 -0.000001079 -0.000000548 43 1 -0.000000877 -0.000001375 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000017 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 52 DE= -4.55D-13 DEPred=-2.28D-12 R= 1.99D-01 Trust test= 1.99D-01 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00326 0.00505 0.00608 0.00983 Eigenvalues --- 0.01169 0.01339 0.01521 0.01626 0.01842 Eigenvalues --- 0.01880 0.01907 0.01973 0.02091 0.02120 Eigenvalues --- 0.02125 0.02155 0.02183 0.02188 0.02224 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02309 0.02408 0.02481 0.02501 0.02503 Eigenvalues --- 0.02680 0.03590 0.04711 0.05337 0.05526 Eigenvalues --- 0.05770 0.06403 0.06507 0.07281 0.07432 Eigenvalues --- 0.07955 0.08350 0.09151 0.11983 0.12777 Eigenvalues --- 0.14383 0.15799 0.15904 0.15962 0.15988 Eigenvalues --- 0.16005 0.16005 0.16016 0.16064 0.16101 Eigenvalues --- 0.16138 0.16634 0.19765 0.21717 0.22115 Eigenvalues --- 0.22918 0.23005 0.23120 0.23666 0.23813 Eigenvalues --- 0.23923 0.24310 0.24641 0.24918 0.25022 Eigenvalues --- 0.25131 0.25687 0.25856 0.26036 0.26414 Eigenvalues --- 0.28544 0.28995 0.32893 0.33948 0.34742 Eigenvalues --- 0.34920 0.35429 0.35533 0.35779 0.35842 Eigenvalues --- 0.35877 0.35918 0.35956 0.36150 0.36327 Eigenvalues --- 0.36416 0.36478 0.36797 0.38447 0.40779 Eigenvalues --- 0.41209 0.41544 0.42431 0.42687 0.42970 Eigenvalues --- 0.43849 0.45367 0.45905 0.46269 0.46655 Eigenvalues --- 0.47017 0.47145 0.47526 0.47881 0.49907 Eigenvalues --- 0.50140 0.52163 0.52267 0.52566 0.53475 Eigenvalues --- 0.53788 0.54933 0.55821 0.56974 0.57779 Eigenvalues --- 0.60585 0.67335 1.28891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.62412263D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.78863006D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 -0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34843 0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00000 -0.00000 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 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-0.00003 0.06409 D82 -3.07640 -0.00000 0.00000 -0.00003 -0.00003 -3.07643 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.919907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233586 5.343779 7.762173 2 9 0 -0.194416 7.364136 1.412232 3 9 0 2.991341 10.101034 4.849270 4 8 0 2.755402 5.899210 5.089574 5 1 0 1.812203 5.708046 5.018235 6 7 0 4.877955 6.224337 1.533467 7 7 0 4.822019 8.232286 2.564648 8 7 0 4.703353 7.230573 3.463960 9 7 0 1.900432 7.716657 8.766762 10 7 0 -0.131180 9.169928 15.925971 11 6 0 4.927756 7.576522 1.427346 12 6 0 4.727060 6.045543 2.830283 13 6 0 4.437395 7.514124 4.849481 14 6 0 2.941742 7.292270 5.172582 15 6 0 2.057497 8.057050 4.146137 16 6 0 1.276719 7.346029 3.235947 17 6 0 0.554440 8.056558 2.294872 18 6 0 0.537337 9.448209 2.270990 19 6 0 1.343632 10.155228 3.146615 20 6 0 2.095427 9.442812 4.036933 21 6 0 2.587097 7.820919 6.500032 22 6 0 2.230957 7.104865 7.620929 23 6 0 1.795348 5.502574 9.373658 24 6 0 1.660197 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084018 26 6 0 1.083368 6.438390 12.146889 27 6 0 0.720649 6.909105 13.394985 28 6 0 0.549304 8.281628 13.593526 29 6 0 0.744390 9.176115 12.536728 30 6 0 1.106532 8.695390 11.293540 31 6 0 0.173842 8.771807 14.881146 32 1 0 5.052059 8.090984 0.489000 33 1 0 4.635080 5.108514 3.351008 34 1 0 1.258580 6.267400 3.203878 35 1 0 -0.148985 9.934280 1.583850 36 1 0 2.595203 8.894971 6.619389 37 1 0 1.646575 4.628498 9.985835 38 1 0 1.216273 5.374980 12.012052 39 1 0 0.571011 6.221917 14.214356 40 1 0 0.611087 10.236055 12.695265 41 1 0 1.258986 9.376332 10.469679 42 1 0 4.715619 8.544818 5.032920 43 1 0 5.023341 6.850342 5.481699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092164 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799902 4.446618 4.551622 0.965017 0.000000 6 N 6.823844 5.200269 5.438993 4.154135 4.670011 7 N 6.485192 5.219805 3.473197 4.011159 4.631508 8 N 5.304185 5.311833 3.617958 2.865251 3.618371 9 N 2.598218 7.655179 4.714030 4.189964 4.253675 10 N 9.320898 14.625783 11.546013 11.681501 11.607759 11 C 7.236970 5.126596 4.672519 4.576507 5.108068 12 C 5.570766 5.288713 4.851396 3.002207 3.660250 13 C 4.248640 5.769822 2.963642 2.344076 3.190929 14 C 3.317241 4.897028 2.827746 1.407916 1.951781 15 C 4.524220 3.609083 2.354641 2.456302 2.517647 16 C 5.040965 2.343182 3.623920 2.777719 2.479170 17 C 6.330094 1.348810 4.079622 4.160378 3.809749 18 C 7.062344 2.369872 3.618818 5.045753 4.812636 19 C 6.726473 3.628205 2.370003 4.886908 4.847675 20 C 5.540629 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670651 4.151784 2.852439 2.983366 23 C 1.677544 8.414802 6.560970 4.408220 4.360300 24 C 2.557209 8.556293 6.030204 4.879667 4.868671 25 C 3.983338 9.783425 7.036879 6.335879 6.299928 26 C 4.663358 10.850005 8.385140 7.272696 7.202938 27 C 6.038857 12.026254 9.400729 8.610457 8.532525 28 C 6.743325 12.238416 9.259363 9.102746 9.041784 29 C 6.300863 11.310130 8.062337 8.381073 8.348381 30 C 4.997410 10.055096 6.859808 7.001900 6.985818 31 C 8.165396 13.547280 10.504460 10.525737 10.456953 32 H 8.269823 5.376446 5.224827 5.589614 6.057147 33 H 5.028012 5.671924 5.465521 2.679739 3.332825 34 H 4.752028 2.554217 4.517359 2.435547 1.977692 35 H 8.057358 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102451 2.178264 3.367578 3.651476 37 H 2.408501 9.185839 7.625048 5.178569 5.086247 38 H 4.370053 10.876717 8.763099 7.110868 7.027057 39 H 6.720561 12.875749 10.421630 9.388150 9.293721 40 H 7.134582 11.670630 8.200213 9.014037 8.993461 41 H 4.953980 9.391415 5.925812 6.578387 6.593984 42 H 4.884256 6.213843 2.329950 3.293160 4.059226 43 H 3.905512 6.636983 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521344 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784116 14.312978 13 C 3.585191 2.425727 1.439029 4.671433 12.095545 14 C 4.258234 3.349684 2.454887 3.765974 11.340363 15 C 4.259092 3.189733 2.854643 4.635808 12.033009 16 C 4.138301 3.715541 3.436152 5.578198 12.897500 17 C 4.757053 4.279706 4.388906 6.619107 13.693668 18 C 5.456946 4.463541 4.867934 6.859399 13.674168 19 C 5.526806 4.016910 4.465651 6.151642 12.901854 20 C 4.936434 3.326755 3.467503 5.038741 12.098822 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792293 4.838279 1.340324 8.877945 23 C 8.455295 7.935659 6.809333 2.298158 7.752019 24 C 8.845349 7.970603 6.993623 1.333216 6.837680 25 C 10.265279 9.271429 8.354737 2.431134 5.370337 26 C 11.273395 10.441020 9.440610 3.704972 4.818494 27 C 12.587602 11.656253 10.704697 4.844015 3.498975 28 C 12.977468 11.827707 10.998589 5.044045 2.586975 29 C 12.119039 10.814816 10.088293 4.204652 3.500519 30 C 10.751222 9.498045 8.739860 2.823616 4.818354 31 C 14.379806 13.175460 12.379177 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319625 33 H 2.146510 3.226647 2.126159 6.603870 14.047848 34 H 3.986478 4.119161 3.586336 5.784289 13.122796 35 H 6.247907 5.345056 5.864301 7.791802 14.362486 36 H 6.181411 4.673198 4.143821 2.546044 9.701610 37 H 9.188637 8.839951 7.658299 3.329761 7.685716 38 H 11.132388 10.508046 9.416625 4.059979 5.615695 39 H 13.392338 12.562974 11.561343 5.803265 3.480441 40 H 12.604991 11.152419 10.535491 4.841789 3.482104 41 H 10.143367 8.746060 8.096176 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000195 3.234113 2.078038 4.614618 11.875706 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982602 3.592242 2.540350 1.555754 0.000000 16 C 4.080960 3.709539 3.552692 2.554555 1.394135 17 C 4.484298 4.662790 4.679487 3.816355 2.384609 18 C 4.846723 5.426300 5.059619 4.341483 2.786105 19 C 4.738307 5.332651 4.409824 3.854222 2.431254 20 C 4.279611 4.463511 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771681 5.504815 3.566060 2.556314 3.607066 23 C 8.789603 7.190655 5.612034 4.708107 5.824178 24 C 8.969956 7.610528 5.671273 4.773334 5.745737 25 C 10.326187 9.035973 6.991598 6.140969 7.019841 26 C 11.444792 10.011492 8.103015 7.267986 8.220768 27 C 12.703133 11.331814 9.338409 8.525725 9.415208 28 C 12.949284 11.760150 9.600241 8.809931 9.569652 29 C 11.978215 10.948846 8.688744 7.912514 8.566130 30 C 10.639334 9.578969 7.349554 6.542391 7.238590 31 C 14.318978 13.167673 10.972417 10.203260 10.922429 32 H 1.077318 3.125869 4.441213 5.198781 4.726860 33 H 3.142801 1.075935 2.841031 3.309730 3.996252 34 H 4.281673 3.495590 3.790408 2.785532 2.174619 35 H 5.599715 6.360164 6.128326 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666124 37 H 9.628330 7.918291 6.519021 5.651597 6.784239 38 H 11.430568 9.852927 8.139655 7.309692 8.353070 39 H 13.576590 12.120271 10.213697 9.408491 10.341489 40 H 12.356082 11.481268 9.143625 8.407651 8.940233 41 H 9.922852 9.026742 6.719876 5.935843 6.508864 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384451 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973368 4.270903 2.989839 22 C 4.494085 5.664214 6.081238 5.487399 4.281284 23 C 6.429526 7.627051 8.221833 7.786354 6.640494 24 C 6.543462 7.632145 7.996563 7.391332 6.289051 25 C 7.848103 8.849330 9.095720 8.427530 7.403938 26 C 8.959134 9.998023 10.338788 9.741024 8.707594 27 C 10.183623 11.160501 11.411570 10.768218 9.791978 28 C 10.425158 11.300897 11.382481 10.643274 9.750247 29 C 9.494057 10.304616 10.271431 9.460020 8.610630 30 C 8.171570 9.038194 9.071777 8.280081 7.361719 31 C 11.783881 12.612324 12.633514 11.873562 11.033571 32 H 4.727988 4.846745 5.039868 5.007639 4.812166 33 H 4.037115 5.143735 6.065549 6.028658 5.070154 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686817 37 H 7.285791 8.490893 9.163998 8.798377 7.666063 38 H 8.994927 10.102102 10.580191 10.072882 8.995704 39 H 11.058351 12.059862 12.371503 11.771269 10.783225 40 H 9.913326 10.626458 10.454265 9.577050 8.820387 41 H 7.513277 8.310576 8.230702 7.364857 6.487240 42 H 4.061064 5.005069 5.089441 4.185912 2.943431 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004963 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455527 5.537602 4.960285 3.745630 2.413882 30 C 5.092592 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678730 4.211372 32 H 6.502421 7.732753 9.810361 9.939827 11.272997 33 H 4.633328 5.291262 6.670208 7.267164 8.716184 34 H 3.878532 4.599696 6.240134 6.583223 7.950668 35 H 6.010099 7.079268 9.170690 8.914633 9.955203 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184184 4.827426 2.704205 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936744 6.178772 5.902660 4.610815 3.394535 41 H 4.465567 3.770898 4.061398 2.659498 2.142540 42 H 2.684595 3.865850 6.051879 5.870075 7.065291 43 H 2.813237 3.526825 5.232950 5.433399 6.755136 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425295 13.664641 13.857841 12.840610 11.518272 33 H 9.578661 10.929153 11.474815 10.773129 9.402136 34 H 8.946361 10.225450 10.606836 9.789132 8.447538 35 H 11.194540 12.223374 12.142948 11.015374 9.868600 36 H 6.234877 7.305226 7.293866 6.206404 4.909549 37 H 2.874555 4.204856 5.250219 5.291674 4.305967 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260680 9.410604 9.524254 8.513303 7.227970 43 H 7.753570 9.007592 9.373757 8.572752 7.247282 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894434 4.154526 0.000000 34 H 11.991968 5.008643 3.572872 0.000000 35 H 13.351915 5.625593 7.021263 4.248734 0.000000 36 H 8.610156 6.653135 5.401914 4.511807 5.828154 37 H 6.580275 10.666583 7.292634 6.987952 10.097955 38 H 4.566924 12.444704 9.315199 8.853368 11.462920 39 H 2.665387 14.558798 11.651981 11.032019 13.184449 40 H 2.667073 13.164972 11.392952 10.308051 11.141469 41 H 4.583015 10.754231 8.960344 7.902995 9.013970 42 H 10.847433 4.578905 3.826682 4.525831 6.122994 43 H 10.749849 5.144615 2.779309 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585788 2.201806 0.000000 39 H 8.302174 4.645020 2.446183 0.000000 40 H 6.530812 6.313315 4.946017 4.292149 0.000000 41 H 4.103891 4.788137 4.288538 4.944314 2.472272 42 H 2.671264 7.020538 8.426243 10.337911 8.855450 43 H 3.372047 6.051973 7.701686 9.822293 9.108599 41 42 43 41 H 0.000000 42 H 6.496005 0.000000 43 H 6.740248 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355784 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828181858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476264220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2334. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1926 1809. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001104 -0.000000185 -0.000000534 2 9 -0.000001819 0.000002692 0.000000628 3 9 0.000000833 -0.000000062 0.000000307 4 8 -0.000001547 0.000000067 -0.000000580 5 1 -0.000001715 0.000000664 -0.000000327 6 7 -0.000002371 -0.000000328 -0.000001200 7 7 -0.000000969 -0.000000552 -0.000000658 8 7 -0.000001225 -0.000000753 -0.000000933 9 7 0.000000649 -0.000000280 0.000000102 10 7 0.000003711 -0.000000760 0.000001062 11 6 -0.000001704 -0.000000368 -0.000000846 12 6 -0.000002253 -0.000000544 -0.000001056 13 6 -0.000000687 -0.000000854 -0.000000626 14 6 -0.000000783 -0.000000071 -0.000000236 15 6 -0.000000515 0.000000706 0.000000162 16 6 -0.000001254 0.000001404 0.000000202 17 6 -0.000001142 0.000002067 0.000000625 18 6 -0.000000343 0.000001982 0.000000885 19 6 0.000000401 0.000001505 0.000000881 20 6 0.000000336 0.000000711 0.000000534 21 6 0.000000034 -0.000000193 -0.000000135 22 6 -0.000000033 -0.000000230 -0.000000160 23 6 -0.000000478 -0.000000376 -0.000000434 24 6 0.000000388 -0.000000358 0.000000038 25 6 0.000001128 -0.000000430 0.000000189 26 6 0.000000913 -0.000000576 0.000000035 27 6 0.000001584 -0.000000641 0.000000282 28 6 0.000002477 -0.000000644 0.000000605 29 6 0.000002650 -0.000000482 0.000000827 30 6 0.000002005 -0.000000453 0.000000569 31 6 0.000003107 -0.000000677 0.000000922 32 1 -0.000001651 -0.000000217 -0.000000769 33 1 -0.000002588 -0.000000646 -0.000001339 34 1 -0.000001937 0.000001416 -0.000000040 35 1 -0.000000240 0.000002663 0.000001244 36 1 0.000000691 -0.000000189 0.000000188 37 1 -0.000000836 -0.000000413 -0.000000540 38 1 0.000000245 -0.000000644 -0.000000237 39 1 0.000001417 -0.000000775 0.000000174 40 1 0.000003339 -0.000000436 0.000001102 41 1 0.000002142 -0.000000292 0.000000696 42 1 0.000000005 -0.000001073 -0.000000560 43 1 -0.000000861 -0.000001374 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003711 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000026 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 53 DE= -2.23D-11 DEPred=-1.92D-12 R= 1.16D+01 Trust test= 1.16D+01 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00342 0.00519 0.00614 0.00970 Eigenvalues --- 0.01172 0.01339 0.01518 0.01627 0.01842 Eigenvalues --- 0.01879 0.01892 0.01981 0.02085 0.02119 Eigenvalues --- 0.02125 0.02152 0.02183 0.02188 0.02224 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02290 Eigenvalues --- 0.02298 0.02405 0.02482 0.02495 0.02504 Eigenvalues --- 0.02681 0.03588 0.04700 0.05339 0.05517 Eigenvalues --- 0.05745 0.06417 0.06536 0.07281 0.07418 Eigenvalues --- 0.07954 0.08346 0.09149 0.11907 0.12767 Eigenvalues --- 0.14270 0.15790 0.15907 0.15961 0.15980 Eigenvalues --- 0.16005 0.16005 0.16015 0.16061 0.16104 Eigenvalues --- 0.16139 0.16645 0.19841 0.21660 0.22100 Eigenvalues --- 0.22901 0.23007 0.23109 0.23692 0.23830 Eigenvalues --- 0.23913 0.24309 0.24648 0.24911 0.25016 Eigenvalues --- 0.25139 0.25679 0.25856 0.26039 0.26420 Eigenvalues --- 0.28535 0.29012 0.32905 0.33863 0.34753 Eigenvalues --- 0.34922 0.35443 0.35531 0.35780 0.35841 Eigenvalues --- 0.35877 0.35919 0.35956 0.36148 0.36326 Eigenvalues --- 0.36421 0.36476 0.36792 0.38407 0.40793 Eigenvalues --- 0.41193 0.41516 0.42346 0.42683 0.42970 Eigenvalues --- 0.43878 0.45379 0.45807 0.46257 0.46651 Eigenvalues --- 0.47013 0.47138 0.47521 0.47859 0.49938 Eigenvalues --- 0.50194 0.52090 0.52259 0.52564 0.53432 Eigenvalues --- 0.53798 0.54917 0.55879 0.57011 0.57802 Eigenvalues --- 0.60591 0.67249 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.16878347D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.70356843D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03512 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08790 0.00000 0.00000 0.00006 0.00006 -3.08784 D80 0.05476 0.00000 0.00000 0.00006 0.00006 0.05482 D81 0.06409 0.00000 0.00000 0.00007 0.00007 0.06416 D82 -3.07643 0.00000 0.00000 0.00006 0.00006 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.644231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233560 5.343779 7.762168 2 9 0 -0.194404 7.364166 1.412211 3 9 0 2.991353 10.101033 4.849275 4 8 0 2.755379 5.899211 5.089570 5 1 0 1.812179 5.708055 5.018227 6 7 0 4.877956 6.224321 1.533476 7 7 0 4.822032 8.232270 2.564657 8 7 0 4.703350 7.230558 3.463967 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131159 9.169922 15.925981 11 6 0 4.927772 7.576505 1.427355 12 6 0 4.727049 6.045528 2.830290 13 6 0 4.437386 7.514111 4.849487 14 6 0 2.941730 7.292269 5.172580 15 6 0 2.057497 8.057058 4.146131 16 6 0 1.276720 7.346044 3.235935 17 6 0 0.554452 8.056581 2.294857 18 6 0 0.537360 9.448232 2.270978 19 6 0 1.343655 10.155243 3.146609 20 6 0 2.095439 9.442819 4.036930 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230942 7.104865 7.620927 23 6 0 1.795328 5.502575 9.373655 24 6 0 1.660187 6.847937 9.749143 25 6 0 1.278786 7.323853 11.084019 26 6 0 1.083438 6.438395 12.146907 27 6 0 0.720726 6.909108 13.395006 28 6 0 0.549312 8.281624 13.593531 29 6 0 0.744325 9.176108 12.536716 30 6 0 1.106462 8.695384 11.293526 31 6 0 0.173857 8.771802 14.881153 32 1 0 5.052088 8.090966 0.489011 33 1 0 4.635055 5.108500 3.351014 34 1 0 1.258572 6.267415 3.203865 35 1 0 -0.148953 9.934309 1.583833 36 1 0 2.595197 8.894971 6.619388 37 1 0 1.646546 4.628500 9.985830 38 1 0 1.216401 5.374990 12.012081 39 1 0 0.571145 6.221924 14.214390 40 1 0 0.610969 10.236042 12.695242 41 1 0 1.258860 9.376323 10.469652 42 1 0 4.715617 8.544803 5.032928 43 1 0 5.023324 6.850325 5.481709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200268 5.438997 4.154135 4.670013 7 N 6.485190 5.219805 3.473203 4.011160 4.631510 8 N 5.304180 5.311831 3.617961 2.865250 3.618372 9 N 2.598219 7.655191 4.714029 4.189964 4.253678 10 N 9.320896 14.625809 11.546015 11.681501 11.607764 11 C 7.236968 5.126597 4.672525 4.576508 5.108071 12 C 5.570759 5.288710 4.851398 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479172 17 C 6.330101 1.348810 4.079622 4.160378 3.809750 18 C 7.062351 2.369872 3.618818 5.045753 4.812637 19 C 6.726477 3.628205 2.370003 4.886908 4.847675 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670659 4.151783 2.852438 2.983368 23 C 1.677543 8.414817 6.560969 4.408220 4.360304 24 C 2.557208 8.556310 6.030203 4.879667 4.868675 25 C 3.983337 9.783445 7.036878 6.335878 6.299932 26 C 4.663357 10.850052 8.385135 7.272696 7.202953 27 C 6.038856 12.026301 9.400726 8.610457 8.532538 28 C 6.743323 12.238439 9.259364 9.102745 9.041787 29 C 6.300862 11.310126 8.062343 8.381072 8.348375 30 C 4.997409 10.055087 6.859813 7.001899 6.985811 31 C 8.165394 13.547304 10.504462 10.525737 10.456957 32 H 8.269822 5.376450 5.224835 5.589616 6.057151 33 H 5.028003 5.671918 5.465522 2.679735 3.332821 34 H 4.752035 2.554217 4.517358 2.435547 1.977695 35 H 8.057366 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408502 9.185854 7.625046 5.178570 5.086251 38 H 4.370051 10.876785 8.763089 7.110867 7.027082 39 H 6.720560 12.875813 10.421625 9.388150 9.293741 40 H 7.134581 11.670608 8.200222 9.014036 8.993449 41 H 4.953979 9.391378 5.925823 6.578386 6.593965 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521340 14.280696 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671428 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033019 16 C 4.138301 3.715542 3.436151 5.578207 12.897516 17 C 4.757054 4.279708 4.388905 6.619118 13.693689 18 C 5.456948 4.463544 4.867933 6.859409 13.674191 19 C 5.526810 4.016914 4.465652 6.151650 12.901871 20 C 4.936438 3.326760 3.467504 5.038746 12.098832 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455289 7.935655 6.809326 2.298158 7.752017 24 C 8.845345 7.970601 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273381 10.441005 9.440589 3.704971 4.818495 27 C 12.587589 11.656239 10.704679 4.844014 3.498975 28 C 12.977464 11.827706 10.998583 5.044046 2.586975 29 C 12.119045 10.814827 10.088301 4.204654 3.500518 30 C 10.751228 9.498057 8.739869 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319628 33 H 2.146510 3.226647 2.126159 6.603863 14.047837 34 H 3.986476 4.119161 3.586334 5.784297 13.122810 35 H 6.247909 5.345058 5.864300 7.791814 14.362514 36 H 6.181413 4.673202 4.143822 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685710 38 H 11.132364 10.508018 9.416592 4.059976 5.615696 39 H 13.392319 12.562953 11.561316 5.803264 3.480441 40 H 12.605003 11.152439 10.535509 4.841792 3.482103 41 H 10.143382 8.746084 8.096198 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614608 11.875692 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592242 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816354 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279617 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035965 6.991591 6.140968 7.019848 26 C 11.444780 10.011473 8.102991 7.267983 8.220782 27 C 12.703122 11.331796 9.338387 8.525723 9.415223 28 C 12.949283 11.760143 9.600234 8.809931 9.569661 29 C 11.978224 10.948850 8.688752 7.912517 8.566131 30 C 10.639343 9.578974 7.349564 6.542394 7.238589 31 C 14.318978 13.167666 10.972410 10.203261 10.922438 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281673 3.495586 3.790406 2.785532 2.174619 35 H 5.599719 6.360163 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903960 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651597 6.784245 38 H 11.430545 9.852896 8.139615 7.309685 8.353089 39 H 13.576573 12.120246 10.213665 9.408487 10.341508 40 H 12.356099 11.481280 9.143645 8.407656 8.940229 41 H 9.922871 9.026759 6.719904 5.935848 6.508855 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973371 4.270905 2.989840 22 C 4.494091 5.664221 6.081245 5.487404 4.281287 23 C 6.429536 7.627063 8.221844 7.786362 6.640498 24 C 6.543472 7.632158 7.996576 7.391341 6.289056 25 C 7.848116 8.849346 9.095736 8.427542 7.403945 26 C 8.959163 9.998061 10.338825 9.741049 8.707607 27 C 10.183651 11.160539 11.411607 10.768243 9.791992 28 C 10.425172 11.300916 11.382501 10.643289 9.750256 29 C 9.494056 10.304613 10.271430 9.460022 8.610633 30 C 8.171565 9.038187 9.071771 8.280079 7.361720 31 C 11.783895 12.612345 12.633536 11.873578 11.033581 32 H 4.727992 4.846750 5.039875 5.007648 4.812173 33 H 4.037111 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285802 8.490906 9.164009 8.798385 7.666067 38 H 8.994967 10.102156 10.580241 10.072915 8.995720 39 H 11.058388 12.059913 12.371552 11.771302 10.783242 40 H 9.913314 10.626440 10.454250 9.577042 8.820386 41 H 7.513255 8.310546 8.230674 7.364839 6.487233 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939827 11.272997 33 H 4.633324 5.291255 6.670198 7.267154 8.716174 34 H 3.878535 4.599702 6.240144 6.583234 7.950680 35 H 6.010102 7.079276 9.170704 8.914648 9.955222 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704206 2.736313 2.159458 39 H 8.132167 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465575 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232937 5.433387 6.755122 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425285 13.664633 13.857842 12.840621 11.518282 33 H 9.578639 10.929132 11.474805 10.773130 9.402138 34 H 8.946391 10.225478 10.606849 9.789129 8.447532 35 H 11.194584 12.223419 12.142972 11.015373 9.868593 36 H 6.234873 7.305223 7.293867 6.206410 4.909555 37 H 2.874554 4.204853 5.250213 5.291668 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260653 9.410579 9.524247 8.513316 7.227985 43 H 7.753532 9.007557 9.373743 8.572761 7.247294 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991982 5.008645 3.572866 0.000000 35 H 13.351941 5.625600 7.021260 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511809 5.828155 37 H 6.580269 10.666582 7.292624 6.987963 10.097969 38 H 4.566925 12.444685 9.315165 8.853411 11.462981 39 H 2.665387 14.558784 11.651952 11.032057 13.184510 40 H 2.667073 13.164990 11.392960 10.308037 11.141450 41 H 4.583015 10.754251 8.960357 7.902972 9.013937 42 H 10.847427 4.578904 3.826683 4.525829 6.122991 43 H 10.749836 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201809 0.000000 39 H 8.302169 4.645019 2.446184 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103903 4.788131 4.288538 4.944315 2.472272 42 H 2.671265 7.020533 8.426198 10.337875 8.855477 43 H 3.372046 6.051963 7.701626 9.822245 9.108623 41 42 43 41 H 0.000000 42 H 6.496042 0.000000 43 H 6.740284 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825587898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473670295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000061 0.000034 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1217 918. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001071 -0.000000262 -0.000000547 2 9 -0.000001816 0.000002715 0.000000671 3 9 0.000000879 0.000000005 0.000000346 4 8 -0.000001564 0.000000090 -0.000000579 5 1 -0.000001708 0.000000650 -0.000000333 6 7 -0.000002493 -0.000000361 -0.000001134 7 7 -0.000000933 -0.000000544 -0.000000660 8 7 -0.000001282 -0.000000677 -0.000000841 9 7 0.000000629 -0.000000294 0.000000133 10 7 0.000003695 -0.000000762 0.000001057 11 6 -0.000001670 -0.000000384 -0.000000816 12 6 -0.000002126 -0.000000584 -0.000001202 13 6 -0.000000674 -0.000000870 -0.000000739 14 6 -0.000000689 -0.000000051 -0.000000338 15 6 -0.000000569 0.000000706 0.000000160 16 6 -0.000001254 0.000001397 0.000000238 17 6 -0.000001127 0.000002021 0.000000592 18 6 -0.000000319 0.000002050 0.000000918 19 6 0.000000381 0.000001484 0.000000837 20 6 0.000000238 0.000000650 0.000000487 21 6 0.000000006 -0.000000118 -0.000000059 22 6 -0.000000101 -0.000000220 -0.000000136 23 6 -0.000000488 -0.000000350 -0.000000382 24 6 0.000000447 -0.000000368 -0.000000033 25 6 0.000001107 -0.000000467 0.000000200 26 6 0.000000902 -0.000000576 0.000000049 27 6 0.000001566 -0.000000713 0.000000259 28 6 0.000002451 -0.000000607 0.000000656 29 6 0.000002687 -0.000000468 0.000000775 30 6 0.000002006 -0.000000403 0.000000588 31 6 0.000003136 -0.000000677 0.000000941 32 1 -0.000001663 -0.000000211 -0.000000758 33 1 -0.000002565 -0.000000638 -0.000001342 34 1 -0.000001921 0.000001415 -0.000000047 35 1 -0.000000221 0.000002645 0.000001261 36 1 0.000000693 -0.000000201 0.000000175 37 1 -0.000000828 -0.000000414 -0.000000559 38 1 0.000000214 -0.000000631 -0.000000222 39 1 0.000001405 -0.000000773 0.000000168 40 1 0.000003352 -0.000000430 0.000001106 41 1 0.000002164 -0.000000300 0.000000706 42 1 -0.000000000 -0.000001090 -0.000000551 43 1 -0.000000877 -0.000001382 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000016 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 54 DE= 7.28D-12 DEPred=-8.64D-12 R=-8.42D-01 Trust test=-8.42D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00095 0.00329 0.00510 0.00610 0.00978 Eigenvalues --- 0.01170 0.01337 0.01518 0.01626 0.01842 Eigenvalues --- 0.01878 0.01898 0.01976 0.02089 0.02120 Eigenvalues --- 0.02125 0.02154 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02305 0.02412 0.02481 0.02500 0.02504 Eigenvalues --- 0.02683 0.03592 0.04707 0.05327 0.05520 Eigenvalues --- 0.05733 0.06404 0.06512 0.07267 0.07425 Eigenvalues --- 0.07955 0.08349 0.09153 0.11938 0.12776 Eigenvalues --- 0.14328 0.15786 0.15900 0.15958 0.15985 Eigenvalues --- 0.16004 0.16006 0.16016 0.16063 0.16108 Eigenvalues --- 0.16139 0.16643 0.19795 0.21685 0.22106 Eigenvalues --- 0.22907 0.23006 0.23118 0.23676 0.23828 Eigenvalues --- 0.23906 0.24313 0.24641 0.24923 0.25019 Eigenvalues --- 0.25131 0.25692 0.25855 0.26058 0.26435 Eigenvalues --- 0.28548 0.29029 0.32912 0.33953 0.34763 Eigenvalues --- 0.34922 0.35435 0.35533 0.35780 0.35840 Eigenvalues --- 0.35877 0.35921 0.35956 0.36149 0.36325 Eigenvalues --- 0.36424 0.36480 0.36787 0.38355 0.40802 Eigenvalues --- 0.41206 0.41521 0.42376 0.42686 0.42970 Eigenvalues --- 0.43876 0.45360 0.45780 0.46254 0.46638 Eigenvalues --- 0.47002 0.47137 0.47513 0.47824 0.49962 Eigenvalues --- 0.50205 0.52134 0.52259 0.52564 0.53460 Eigenvalues --- 0.53797 0.54917 0.55883 0.57036 0.57791 Eigenvalues --- 0.60597 0.67240 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.42174285D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.52978966D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00006 -0.00006 -3.08790 D80 0.05482 -0.00000 0.00000 -0.00006 -0.00006 0.05476 D81 0.06416 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.299136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233584 5.343779 7.762173 2 9 0 -0.194415 7.364139 1.412230 3 9 0 2.991342 10.101035 4.849271 4 8 0 2.755399 5.899210 5.089573 5 1 0 1.812201 5.708047 5.018234 6 7 0 4.877953 6.224335 1.533468 7 7 0 4.822019 8.232284 2.564649 8 7 0 4.703353 7.230571 3.463960 9 7 0 1.900431 7.716657 8.766762 10 7 0 -0.131179 9.169927 15.925972 11 6 0 4.927755 7.576520 1.427346 12 6 0 4.727059 6.045541 2.830283 13 6 0 4.437394 7.514123 4.849481 14 6 0 2.941741 7.292270 5.172582 15 6 0 2.057497 8.057051 4.146137 16 6 0 1.276719 7.346031 3.235946 17 6 0 0.554442 8.056561 2.294870 18 6 0 0.537341 9.448212 2.270988 19 6 0 1.343636 10.155230 3.146614 20 6 0 2.095428 9.442813 4.036933 21 6 0 2.587097 7.820919 6.500032 22 6 0 2.230956 7.104865 7.620929 23 6 0 1.795348 5.502574 9.373658 24 6 0 1.660196 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083375 6.438391 12.146891 27 6 0 0.720656 6.909105 13.394987 28 6 0 0.549304 8.281627 13.593526 29 6 0 0.744383 9.176115 12.536727 30 6 0 1.106525 8.695390 11.293539 31 6 0 0.173842 8.771806 14.881146 32 1 0 5.052059 8.090982 0.489000 33 1 0 4.635078 5.108513 3.351009 34 1 0 1.258580 6.267402 3.203877 35 1 0 -0.148979 9.934283 1.583847 36 1 0 2.595202 8.894972 6.619389 37 1 0 1.646574 4.628498 9.985835 38 1 0 1.216286 5.374981 12.012055 39 1 0 0.571024 6.221918 14.214359 40 1 0 0.611075 10.236054 12.695263 41 1 0 1.258974 9.376331 10.469677 42 1 0 4.715619 8.544817 5.032921 43 1 0 5.023339 6.850340 5.481700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092166 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799903 4.446618 4.551622 0.965017 0.000000 6 N 6.823843 5.200266 5.438994 4.154134 4.670009 7 N 6.485192 5.219803 3.473198 4.011158 4.631507 8 N 5.304185 5.311832 3.617959 2.865251 3.618371 9 N 2.598218 7.655181 4.714030 4.189964 4.253676 10 N 9.320898 14.625785 11.546012 11.681501 11.607760 11 C 7.236969 5.126593 4.672520 4.576506 5.108067 12 C 5.570765 5.288712 4.851397 3.002207 3.660250 13 C 4.248640 5.769822 2.963643 2.344076 3.190929 14 C 3.317241 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777718 2.479169 17 C 6.330095 1.348810 4.079622 4.160377 3.809748 18 C 7.062345 2.369872 3.618818 5.045753 4.812635 19 C 6.726474 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816458 2.843827 2.389704 2.694516 22 C 1.766743 6.670652 4.151784 2.852439 2.983367 23 C 1.677543 8.414804 6.560970 4.408220 4.360301 24 C 2.557209 8.556295 6.030203 4.879667 4.868672 25 C 3.983338 9.783428 7.036878 6.335879 6.299928 26 C 4.663358 10.850009 8.385139 7.272696 7.202940 27 C 6.038857 12.026258 9.400728 8.610457 8.532526 28 C 6.743325 12.238418 9.259362 9.102746 9.041784 29 C 6.300863 11.310130 8.062337 8.381073 8.348381 30 C 4.997409 10.055096 6.859808 7.001899 6.985818 31 C 8.165396 13.547282 10.504460 10.525737 10.456953 32 H 8.269822 5.376443 5.224828 5.589613 6.057146 33 H 5.028011 5.671923 5.465522 2.679739 3.332824 34 H 4.752029 2.554217 4.517359 2.435546 1.977692 35 H 8.057360 2.576267 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408501 9.185841 7.625047 5.178569 5.086248 38 H 4.370053 10.876724 8.763098 7.110868 7.027061 39 H 6.720561 12.875756 10.421629 9.388149 9.293724 40 H 7.134582 11.670627 8.200213 9.014036 8.993460 41 H 4.953980 9.391411 5.925813 6.578387 6.593982 42 H 4.884256 6.213842 2.329951 3.293160 4.059226 43 H 3.905511 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521343 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784116 14.312978 13 C 3.585191 2.425727 1.439029 4.671433 12.095544 14 C 4.258234 3.349684 2.454887 3.765974 11.340363 15 C 4.259092 3.189732 2.854643 4.635808 12.033010 16 C 4.138299 3.715540 3.436152 5.578199 12.897501 17 C 4.757051 4.279704 4.388905 6.619109 13.693670 18 C 5.456943 4.463539 4.867932 6.859401 13.674171 19 C 5.526805 4.016909 4.465651 6.151644 12.901856 20 C 4.936434 3.326755 3.467503 5.038742 12.098822 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935658 6.809332 2.298158 7.752019 24 C 8.845348 7.970603 6.993622 1.333216 6.837680 25 C 10.265279 9.271429 8.354737 2.431134 5.370337 26 C 11.273393 10.441019 9.440608 3.704972 4.818494 27 C 12.587600 11.656252 10.704696 4.844015 3.498975 28 C 12.977468 11.827708 10.998588 5.044045 2.586975 29 C 12.119039 10.814817 10.088294 4.204652 3.500519 30 C 10.751222 9.498046 8.739861 2.823616 4.818354 31 C 14.379805 13.175460 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226647 2.126159 6.603869 14.047847 34 H 3.986475 4.119159 3.586335 5.784289 13.122797 35 H 6.247903 5.345053 5.864299 7.791805 14.362490 36 H 6.181411 4.673199 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658298 3.329761 7.685715 38 H 11.132385 10.508043 9.416622 4.059979 5.615695 39 H 13.392336 12.562973 11.561341 5.803265 3.480441 40 H 12.604992 11.152421 10.535493 4.841789 3.482104 41 H 10.143368 8.746062 8.096178 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939045 43 H 4.000195 3.234113 2.078038 4.614617 11.875705 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982602 3.592242 2.540350 1.555754 0.000000 16 C 4.080959 3.709539 3.552691 2.554554 1.394135 17 C 4.484296 4.662788 4.679486 3.816354 2.384609 18 C 4.846721 5.426298 5.059619 4.341483 2.786105 19 C 4.738306 5.332651 4.409824 3.854222 2.431254 20 C 4.279611 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771680 5.504814 3.566060 2.556314 3.607067 23 C 8.789602 7.190654 5.612033 4.708107 5.824179 24 C 8.969955 7.610527 5.671272 4.773334 5.745738 25 C 10.326186 9.035972 6.991598 6.140968 7.019842 26 C 11.444791 10.011490 8.103013 7.267986 8.220769 27 C 12.703132 11.331812 9.338408 8.525725 9.415209 28 C 12.949284 11.760149 9.600241 8.809931 9.569653 29 C 11.978215 10.948846 8.688745 7.912514 8.566129 30 C 10.639334 9.578970 7.349555 6.542391 7.238590 31 C 14.318978 13.167672 10.972417 10.203260 10.922429 32 H 1.077318 3.125869 4.441213 5.198780 4.726859 33 H 3.142801 1.075935 2.841031 3.309730 3.996252 34 H 4.281671 3.495589 3.790407 2.785532 2.174619 35 H 5.599712 6.360162 6.128325 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918290 6.519021 5.651596 6.784240 38 H 11.430566 9.852924 8.139651 7.309691 8.353072 39 H 13.576589 12.120269 10.213694 9.408490 10.341490 40 H 12.356084 11.481269 9.143627 8.407651 8.940232 41 H 9.922853 9.026744 6.719879 5.935843 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494086 5.664214 6.081240 5.487400 4.281285 23 C 6.429527 7.627053 8.221835 7.786356 6.640495 24 C 6.543463 7.632147 7.996565 7.391334 6.289052 25 C 7.848105 8.849332 9.095722 8.427532 7.403939 26 C 8.959137 9.998027 10.338793 9.741027 8.707596 27 C 10.183626 11.160505 11.411574 10.768221 9.791979 28 C 10.425159 11.300898 11.382484 10.643276 9.750248 29 C 9.494057 10.304616 10.271431 9.460021 8.610630 30 C 8.171569 9.038193 9.071777 8.280081 7.361719 31 C 11.783882 12.612326 12.633517 11.873564 11.033572 32 H 4.727986 4.846742 5.039864 5.007638 4.812165 33 H 4.037115 5.143734 6.065549 6.028659 5.070155 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285793 8.490895 9.164000 8.798379 7.666063 38 H 8.994931 10.102108 10.580197 10.072887 8.995706 39 H 11.058354 12.059867 12.371508 11.771273 10.783227 40 H 9.913324 10.626456 10.454264 9.577049 8.820387 41 H 7.513275 8.310573 8.230700 7.364856 6.487239 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455527 5.537602 4.960285 3.745630 2.413882 30 C 5.092592 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678730 4.211372 32 H 6.502421 7.732752 9.810360 9.939827 11.272997 33 H 4.633328 5.291261 6.670207 7.267163 8.716183 34 H 3.878533 4.599697 6.240135 6.583224 7.950669 35 H 6.010100 7.079270 9.170693 8.914636 9.955207 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184184 4.827426 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936744 6.178772 5.902660 4.610815 3.394535 41 H 4.465567 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051878 5.870074 7.065291 43 H 2.813237 3.526824 5.232948 5.433398 6.755135 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664640 13.857840 12.840611 11.518272 33 H 9.578659 10.929151 11.474815 10.773129 9.402136 34 H 8.946364 10.225452 10.606837 9.789131 8.447537 35 H 11.194546 12.223380 12.142952 11.015376 9.868600 36 H 6.234877 7.305226 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260678 9.410602 9.524254 8.513305 7.227972 43 H 7.753566 9.007589 9.373756 8.572753 7.247283 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894433 4.154526 0.000000 34 H 11.991969 5.008641 3.572872 0.000000 35 H 13.351919 5.625588 7.021262 4.248734 0.000000 36 H 8.610156 6.653135 5.401914 4.511807 5.828155 37 H 6.580275 10.666582 7.292632 6.987953 10.097958 38 H 4.566924 12.444702 9.315196 8.853372 11.462928 39 H 2.665387 14.558796 11.651978 11.032022 13.184457 40 H 2.667073 13.164973 11.392953 10.308049 11.141469 41 H 4.583015 10.754232 8.960345 7.902992 9.013968 42 H 10.847433 4.578905 3.826682 4.525830 6.122993 43 H 10.749849 5.144615 2.779308 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585787 2.201807 0.000000 39 H 8.302174 4.645020 2.446183 0.000000 40 H 6.530812 6.313314 4.946017 4.292149 0.000000 41 H 4.103892 4.788137 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426239 10.337908 8.855453 43 H 3.372047 6.051971 7.701680 9.822289 9.108602 41 42 43 41 H 0.000000 42 H 6.496009 0.000000 43 H 6.740251 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828440084 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476522426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2014 747. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3286 1768. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001101 -0.000000165 -0.000000579 2 9 -0.000001801 0.000002703 0.000000638 3 9 0.000000804 -0.000000111 0.000000269 4 8 -0.000001496 0.000000042 -0.000000576 5 1 -0.000001750 0.000000671 -0.000000314 6 7 -0.000002299 -0.000000317 -0.000001256 7 7 -0.000001004 -0.000000573 -0.000000628 8 7 -0.000001180 -0.000000799 -0.000000987 9 7 0.000000665 -0.000000219 0.000000043 10 7 0.000003727 -0.000000765 0.000001048 11 6 -0.000001722 -0.000000357 -0.000000876 12 6 -0.000002331 -0.000000485 -0.000000951 13 6 -0.000000697 -0.000000868 -0.000000600 14 6 -0.000000792 -0.000000052 -0.000000221 15 6 -0.000000509 0.000000687 0.000000161 16 6 -0.000001284 0.000001416 0.000000148 17 6 -0.000001125 0.000002167 0.000000643 18 6 -0.000000295 0.000001986 0.000000938 19 6 0.000000347 0.000001281 0.000000844 20 6 0.000000368 0.000000871 0.000000545 21 6 0.000000068 -0.000000204 -0.000000248 22 6 -0.000000035 -0.000000280 -0.000000080 23 6 -0.000000489 -0.000000396 -0.000000431 24 6 0.000000355 -0.000000390 0.000000102 25 6 0.000001144 -0.000000398 0.000000174 26 6 0.000000909 -0.000000590 0.000000065 27 6 0.000001585 -0.000000595 0.000000290 28 6 0.000002491 -0.000000666 0.000000580 29 6 0.000002635 -0.000000498 0.000000862 30 6 0.000002003 -0.000000443 0.000000560 31 6 0.000003083 -0.000000668 0.000000941 32 1 -0.000001645 -0.000000218 -0.000000783 33 1 -0.000002598 -0.000000654 -0.000001337 34 1 -0.000001948 0.000001410 -0.000000043 35 1 -0.000000238 0.000002661 0.000001258 36 1 0.000000682 -0.000000150 0.000000205 37 1 -0.000000837 -0.000000440 -0.000000514 38 1 0.000000251 -0.000000666 -0.000000254 39 1 0.000001419 -0.000000780 0.000000172 40 1 0.000003341 -0.000000437 0.000001098 41 1 0.000002142 -0.000000288 0.000000689 42 1 0.000000010 -0.000001051 -0.000000555 43 1 -0.000000850 -0.000001374 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003727 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000036 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 55 DE= 3.64D-12 DEPred=-7.30D-12 R=-4.98D-01 Trust test=-4.98D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00094 0.00346 0.00519 0.00614 0.00970 Eigenvalues --- 0.01172 0.01340 0.01517 0.01627 0.01842 Eigenvalues --- 0.01877 0.01888 0.01985 0.02082 0.02119 Eigenvalues --- 0.02125 0.02150 0.02183 0.02189 0.02223 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02291 Eigenvalues --- 0.02295 0.02407 0.02481 0.02495 0.02504 Eigenvalues --- 0.02684 0.03591 0.04701 0.05340 0.05516 Eigenvalues --- 0.05732 0.06420 0.06548 0.07279 0.07410 Eigenvalues --- 0.07955 0.08346 0.09144 0.11920 0.12768 Eigenvalues --- 0.14233 0.15787 0.15902 0.15960 0.15982 Eigenvalues --- 0.16004 0.16006 0.16016 0.16062 0.16105 Eigenvalues --- 0.16139 0.16653 0.19838 0.21613 0.22093 Eigenvalues --- 0.22897 0.23005 0.23118 0.23693 0.23831 Eigenvalues --- 0.23907 0.24310 0.24652 0.24915 0.25012 Eigenvalues --- 0.25145 0.25679 0.25857 0.26064 0.26440 Eigenvalues --- 0.28549 0.29039 0.32907 0.33897 0.34751 Eigenvalues --- 0.34925 0.35442 0.35533 0.35778 0.35841 Eigenvalues --- 0.35877 0.35921 0.35955 0.36151 0.36327 Eigenvalues --- 0.36426 0.36481 0.36796 0.38394 0.40801 Eigenvalues --- 0.41202 0.41522 0.42375 0.42678 0.42970 Eigenvalues --- 0.43868 0.45348 0.45804 0.46258 0.46628 Eigenvalues --- 0.46999 0.47142 0.47530 0.47802 0.49957 Eigenvalues --- 0.50218 0.52094 0.52268 0.52563 0.53429 Eigenvalues --- 0.53818 0.54909 0.55919 0.57046 0.57819 Eigenvalues --- 0.60609 0.67228 1.28904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.59605900D-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= 9.38927954D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D79 -3.08790 0.00000 0.00000 0.00007 0.00007 -3.08783 D80 0.05476 0.00000 0.00000 0.00007 0.00007 0.05483 D81 0.06410 0.00000 0.00000 0.00007 0.00007 0.06417 D82 -3.07643 0.00000 0.00000 0.00007 0.00007 -3.07636 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.115683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233556 5.343779 7.762167 2 9 0 -0.194401 7.364171 1.412207 3 9 0 2.991355 10.101033 4.849276 4 8 0 2.755375 5.899211 5.089569 5 1 0 1.812175 5.708056 5.018226 6 7 0 4.877955 6.224319 1.533477 7 7 0 4.822034 8.232267 2.564659 8 7 0 4.703349 7.230555 3.463968 9 7 0 1.900422 7.716658 8.766761 10 7 0 -0.131156 9.169921 15.925983 11 6 0 4.927773 7.576503 1.427356 12 6 0 4.727047 6.045525 2.830291 13 6 0 4.437385 7.514109 4.849488 14 6 0 2.941729 7.292269 5.172580 15 6 0 2.057497 8.057059 4.146131 16 6 0 1.276720 7.346047 3.235933 17 6 0 0.554455 8.056585 2.294855 18 6 0 0.537365 9.448236 2.270975 19 6 0 1.343660 10.155246 3.146608 20 6 0 2.095441 9.442821 4.036930 21 6 0 2.587084 7.820918 6.500031 22 6 0 2.230939 7.104865 7.620926 23 6 0 1.795325 5.502575 9.373654 24 6 0 1.660185 6.847937 9.749143 25 6 0 1.278785 7.323853 11.084019 26 6 0 1.083450 6.438396 12.146910 27 6 0 0.720738 6.909109 13.395009 28 6 0 0.549314 8.281624 13.593532 29 6 0 0.744314 9.176106 12.536714 30 6 0 1.106450 8.695383 11.293524 31 6 0 0.173859 8.771801 14.881154 32 1 0 5.052090 8.090964 0.489012 33 1 0 4.635051 5.108498 3.351015 34 1 0 1.258572 6.267418 3.203862 35 1 0 -0.148946 9.934314 1.583830 36 1 0 2.595196 8.894971 6.619389 37 1 0 1.646542 4.628500 9.985830 38 1 0 1.216423 5.374992 12.012087 39 1 0 0.571168 6.221925 14.214396 40 1 0 0.610949 10.236040 12.695237 41 1 0 1.258839 9.376321 10.469647 42 1 0 4.715617 8.544801 5.032929 43 1 0 5.023322 6.850322 5.481710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446621 4.551622 0.965017 0.000000 6 N 6.823839 5.200266 5.438998 4.154135 4.670012 7 N 6.485189 5.219804 3.473204 4.011160 4.631510 8 N 5.304179 5.311830 3.617962 2.865250 3.618371 9 N 2.598219 7.655193 4.714029 4.189964 4.253679 10 N 9.320896 14.625813 11.546016 11.681501 11.607765 11 C 7.236967 5.126596 4.672526 4.576508 5.108071 12 C 5.570758 5.288709 4.851399 3.002205 3.660249 13 C 4.248634 5.769820 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354641 2.456302 2.517648 16 C 5.040973 2.343182 3.623920 2.777719 2.479172 17 C 6.330103 1.348810 4.079622 4.160378 3.809751 18 C 7.062352 2.369872 3.618818 5.045753 4.812637 19 C 6.726479 3.628205 2.370003 4.886908 4.847675 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389703 2.694516 22 C 1.766743 6.670660 4.151783 2.852438 2.983369 23 C 1.677543 8.414820 6.560969 4.408220 4.360305 24 C 2.557208 8.556312 6.030202 4.879667 4.868676 25 C 3.983337 9.783448 7.036878 6.335878 6.299933 26 C 4.663357 10.850060 8.385134 7.272696 7.202956 27 C 6.038856 12.026309 9.400726 8.610457 8.532541 28 C 6.743323 12.238443 9.259364 9.102745 9.041788 29 C 6.300862 11.310126 8.062344 8.381072 8.348375 30 C 4.997408 10.055086 6.859814 7.001898 6.985809 31 C 8.165394 13.547309 10.504462 10.525737 10.456958 32 H 8.269821 5.376447 5.224836 5.589616 6.057151 33 H 5.028002 5.671918 5.465522 2.679735 3.332821 34 H 4.752036 2.554217 4.517358 2.435547 1.977695 35 H 8.057368 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178262 3.367578 3.651475 37 H 2.408503 9.185857 7.625046 5.178570 5.086253 38 H 4.370051 10.876797 8.763088 7.110867 7.027086 39 H 6.720560 12.875824 10.421624 9.388150 9.293745 40 H 7.134581 11.670604 8.200224 9.014036 8.993447 41 H 4.953979 9.391372 5.925824 6.578385 6.593962 42 H 4.884251 6.213839 2.329951 3.293160 4.059226 43 H 3.905503 6.636982 3.885356 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506864 7.582463 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784111 14.312970 13 C 3.585191 2.425727 1.439029 4.671427 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635814 12.033020 16 C 4.138300 3.715541 3.436150 5.578208 12.897519 17 C 4.757053 4.279707 4.388904 6.619120 13.693693 18 C 5.456947 4.463543 4.867933 6.859411 13.674195 19 C 5.526809 4.016914 4.465652 6.151651 12.901875 20 C 4.936438 3.326760 3.467505 5.038747 12.098834 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838275 1.340324 8.877945 23 C 8.455288 7.935654 6.809325 2.298158 7.752017 24 C 8.845344 7.970600 6.993616 1.333216 6.837680 25 C 10.265274 9.271426 8.354730 2.431135 5.370336 26 C 11.273378 10.441002 9.440586 3.704971 4.818495 27 C 12.587587 11.656237 10.704676 4.844014 3.498975 28 C 12.977464 11.827705 10.998582 5.044046 2.586975 29 C 12.119045 10.814828 10.088302 4.204654 3.500518 30 C 10.751229 9.498059 8.739871 2.823619 4.818354 31 C 14.379801 13.175458 12.379170 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319628 33 H 2.146510 3.226647 2.126159 6.603862 14.047836 34 H 3.986475 4.119160 3.586333 5.784298 13.122813 35 H 6.247907 5.345057 5.864299 7.791816 14.362519 36 H 6.181413 4.673202 4.143823 2.546044 9.701613 37 H 9.188631 8.839948 7.658292 3.329761 7.685709 38 H 11.132360 10.508014 9.416586 4.059975 5.615696 39 H 13.392316 12.562950 11.561312 5.803264 3.480441 40 H 12.605005 11.152442 10.535512 4.841792 3.482103 41 H 10.143385 8.746088 8.096202 2.462911 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614607 11.875690 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709536 3.552690 2.554554 1.394135 17 C 4.484300 4.662787 4.679485 3.816354 2.384609 18 C 4.846727 5.426298 5.059618 4.341483 2.786105 19 C 4.738313 5.332651 4.409823 3.854222 2.431254 20 C 4.279617 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424267 22 C 6.771681 5.504811 3.566055 2.556314 3.607071 23 C 8.789599 7.190646 5.612025 4.708107 5.824185 24 C 8.969953 7.610520 5.671264 4.773333 5.745744 25 C 10.326184 9.035965 6.991590 6.140968 7.019849 26 C 11.444778 10.011470 8.102987 7.267983 8.220785 27 C 12.703120 11.331794 9.338384 8.525723 9.415225 28 C 12.949283 11.760142 9.600233 8.809932 9.569662 29 C 11.978225 10.948851 8.688754 7.912518 8.566131 30 C 10.639345 9.578975 7.349566 6.542394 7.238589 31 C 14.318977 13.167665 10.972409 10.203261 10.922439 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281672 3.495585 3.790406 2.785532 2.174619 35 H 5.599717 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666125 37 H 9.628326 7.918283 6.519014 5.651597 6.784246 38 H 11.430542 9.852891 8.139609 7.309684 8.353093 39 H 13.576570 12.120243 10.213660 9.408486 10.341511 40 H 12.356102 11.481282 9.143648 8.407657 8.940228 41 H 9.922875 9.026761 6.719909 5.935849 6.508853 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494092 5.664222 6.081246 5.487405 4.281288 23 C 6.429538 7.627066 8.221847 7.786364 6.640499 24 C 6.543474 7.632161 7.996579 7.391343 6.289057 25 C 7.848118 8.849349 9.095739 8.427544 7.403946 26 C 8.959168 9.998068 10.338832 9.741053 8.707610 27 C 10.183656 11.160546 11.411614 10.768248 9.791994 28 C 10.425175 11.300919 11.382505 10.643292 9.750258 29 C 9.494056 10.304613 10.271430 9.460022 8.610633 30 C 8.171564 9.038186 9.071771 8.280079 7.361720 31 C 11.783898 12.612348 12.633540 11.873581 11.033583 32 H 4.727991 4.846749 5.039873 5.007647 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854803 4.842465 3.900621 2.686817 37 H 7.285804 8.490908 9.164012 8.798387 7.666068 38 H 8.994974 10.102165 10.580250 10.072921 8.995723 39 H 11.058395 12.059922 12.371561 11.771308 10.783245 40 H 9.913312 10.626438 10.454248 9.577041 8.820386 41 H 7.513251 8.310541 8.230669 7.364837 6.487232 42 H 4.061061 5.005065 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250743 2.783362 29 C 6.455531 5.537604 4.960283 3.745630 2.413882 30 C 5.092597 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939826 11.272997 33 H 4.633324 5.291255 6.670197 7.267153 8.716173 34 H 3.878535 4.599703 6.240146 6.583236 7.950682 35 H 6.010102 7.079277 9.170707 8.914652 9.955226 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184176 4.827421 2.704206 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936751 6.178775 5.902657 4.610815 3.394535 41 H 4.465576 3.770902 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051871 5.870067 7.065283 43 H 2.813234 3.526817 5.232935 5.433385 6.755120 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424151 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425283 13.664631 13.857842 12.840622 11.518284 33 H 9.578636 10.929129 11.474804 10.773130 9.402139 34 H 8.946396 10.225483 10.606852 9.789129 8.447531 35 H 11.194593 12.223427 12.142977 11.015374 9.868593 36 H 6.234872 7.305222 7.293867 6.206411 4.909556 37 H 2.874554 4.204853 5.250213 5.291667 4.305961 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260648 9.410576 9.524246 8.513318 7.227988 43 H 7.753526 9.007551 9.373741 8.572762 7.247297 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894423 4.154526 0.000000 34 H 11.991984 5.008644 3.572865 0.000000 35 H 13.351947 5.625597 7.021259 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511809 5.828156 37 H 6.580269 10.666582 7.292623 6.987965 10.097972 38 H 4.566925 12.444681 9.315160 8.853419 11.462993 39 H 2.665387 14.558782 11.651948 11.032064 13.184521 40 H 2.667073 13.164992 11.392962 10.308035 11.141448 41 H 4.583015 10.754254 8.960359 7.902968 9.013931 42 H 10.847426 4.578904 3.826683 4.525828 6.122990 43 H 10.749834 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585777 2.201810 0.000000 39 H 8.302168 4.645019 2.446184 0.000000 40 H 6.530822 6.313307 4.946017 4.292149 0.000000 41 H 4.103905 4.788130 4.288538 4.944315 2.472273 42 H 2.671266 7.020532 8.426191 10.337869 8.855482 43 H 3.372046 6.051961 7.701616 9.822238 9.108628 41 42 43 41 H 0.000000 42 H 6.496049 0.000000 43 H 6.740290 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355789 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825286420 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473368809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000066 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3370 2669. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001076 -0.000000250 -0.000000540 2 9 -0.000001815 0.000002709 0.000000662 3 9 0.000000901 0.000000008 0.000000370 4 8 -0.000001557 0.000000085 -0.000000591 5 1 -0.000001717 0.000000648 -0.000000326 6 7 -0.000002461 -0.000000356 -0.000001158 7 7 -0.000000947 -0.000000547 -0.000000648 8 7 -0.000001269 -0.000000687 -0.000000875 9 7 0.000000635 -0.000000292 0.000000122 10 7 0.000003696 -0.000000763 0.000001051 11 6 -0.000001679 -0.000000387 -0.000000815 12 6 -0.000002157 -0.000000563 -0.000001165 13 6 -0.000000679 -0.000000870 -0.000000722 14 6 -0.000000697 -0.000000041 -0.000000335 15 6 -0.000000536 0.000000661 0.000000196 16 6 -0.000001253 0.000001393 0.000000224 17 6 -0.000001132 0.000002046 0.000000597 18 6 -0.000000322 0.000002029 0.000000918 19 6 0.000000367 0.000001510 0.000000823 20 6 0.000000227 0.000000646 0.000000470 21 6 0.000000007 -0.000000121 -0.000000081 22 6 -0.000000103 -0.000000230 -0.000000112 23 6 -0.000000472 -0.000000366 -0.000000412 24 6 0.000000451 -0.000000353 -0.000000022 25 6 0.000001101 -0.000000454 0.000000192 26 6 0.000000902 -0.000000586 0.000000054 27 6 0.000001558 -0.000000689 0.000000265 28 6 0.000002456 -0.000000618 0.000000651 29 6 0.000002690 -0.000000475 0.000000794 30 6 0.000002009 -0.000000407 0.000000577 31 6 0.000003134 -0.000000678 0.000000942 32 1 -0.000001662 -0.000000212 -0.000000760 33 1 -0.000002570 -0.000000643 -0.000001341 34 1 -0.000001925 0.000001416 -0.000000041 35 1 -0.000000226 0.000002645 0.000001261 36 1 0.000000689 -0.000000195 0.000000179 37 1 -0.000000833 -0.000000415 -0.000000559 38 1 0.000000211 -0.000000632 -0.000000225 39 1 0.000001402 -0.000000776 0.000000166 40 1 0.000003354 -0.000000429 0.000001105 41 1 0.000002167 -0.000000299 0.000000706 42 1 0.000000003 -0.000001084 -0.000000552 43 1 -0.000000873 -0.000001381 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001150 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 0.000000020 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 56 DE= 2.68D-11 DEPred=-1.12D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00099 0.00327 0.00510 0.00613 0.00976 Eigenvalues --- 0.01171 0.01336 0.01518 0.01626 0.01842 Eigenvalues --- 0.01876 0.01898 0.01976 0.02091 0.02120 Eigenvalues --- 0.02125 0.02154 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02234 0.02254 0.02258 0.02290 Eigenvalues --- 0.02310 0.02419 0.02481 0.02502 0.02504 Eigenvalues --- 0.02686 0.03594 0.04708 0.05321 0.05521 Eigenvalues --- 0.05721 0.06411 0.06511 0.07266 0.07423 Eigenvalues --- 0.07954 0.08349 0.09151 0.11945 0.12778 Eigenvalues --- 0.14331 0.15784 0.15897 0.15956 0.15986 Eigenvalues --- 0.16004 0.16006 0.16017 0.16064 0.16110 Eigenvalues --- 0.16140 0.16654 0.19800 0.21675 0.22106 Eigenvalues --- 0.22908 0.23004 0.23121 0.23674 0.23828 Eigenvalues --- 0.23903 0.24309 0.24648 0.24925 0.25017 Eigenvalues --- 0.25137 0.25699 0.25856 0.26081 0.26459 Eigenvalues --- 0.28562 0.29061 0.32917 0.33957 0.34766 Eigenvalues --- 0.34922 0.35429 0.35535 0.35779 0.35839 Eigenvalues --- 0.35877 0.35922 0.35955 0.36152 0.36326 Eigenvalues --- 0.36428 0.36483 0.36788 0.38350 0.40810 Eigenvalues --- 0.41218 0.41511 0.42390 0.42677 0.42971 Eigenvalues --- 0.43876 0.45332 0.45777 0.46255 0.46612 Eigenvalues --- 0.46991 0.47144 0.47520 0.47776 0.49976 Eigenvalues --- 0.50220 0.52135 0.52255 0.52563 0.53454 Eigenvalues --- 0.53798 0.54923 0.55894 0.57081 0.57781 Eigenvalues --- 0.60609 0.67173 1.28908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-9.32481402D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.86579648D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 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D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00001 0.00001 0.08639 D72 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00001 -0.00001 -0.00115 D79 -3.08783 -0.00000 0.00000 -0.00007 -0.00007 -3.08790 D80 0.05483 -0.00000 0.00000 -0.00007 -0.00007 0.05476 D81 0.06417 -0.00000 0.00000 -0.00007 -0.00007 0.06410 D82 -3.07636 -0.00000 0.00000 -0.00007 -0.00007 -3.07643 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.161046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233586 5.343779 7.762173 2 9 0 -0.194415 7.364138 1.412232 3 9 0 2.991342 10.101035 4.849271 4 8 0 2.755401 5.899210 5.089574 5 1 0 1.812202 5.708047 5.018234 6 7 0 4.877952 6.224336 1.533467 7 7 0 4.822017 8.232285 2.564648 8 7 0 4.703353 7.230572 3.463959 9 7 0 1.900432 7.716657 8.766762 10 7 0 -0.131182 9.169928 15.925971 11 6 0 4.927753 7.576521 1.427345 12 6 0 4.727059 6.045542 2.830282 13 6 0 4.437395 7.514123 4.849481 14 6 0 2.941743 7.292270 5.172582 15 6 0 2.057497 8.057051 4.146137 16 6 0 1.276719 7.346030 3.235947 17 6 0 0.554442 8.056560 2.294872 18 6 0 0.537340 9.448211 2.270989 19 6 0 1.343635 10.155230 3.146614 20 6 0 2.095428 9.442812 4.036933 21 6 0 2.587098 7.820919 6.500033 22 6 0 2.230957 7.104865 7.620929 23 6 0 1.795349 5.502574 9.373659 24 6 0 1.660197 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083371 6.438391 12.146890 27 6 0 0.720652 6.909105 13.394986 28 6 0 0.549303 8.281627 13.593526 29 6 0 0.744386 9.176115 12.536727 30 6 0 1.106528 8.695390 11.293540 31 6 0 0.173840 8.771806 14.881145 32 1 0 5.052055 8.090983 0.488999 33 1 0 4.635080 5.108513 3.351008 34 1 0 1.258580 6.267401 3.203879 35 1 0 -0.148980 9.934281 1.583848 36 1 0 2.595204 8.894972 6.619389 37 1 0 1.646575 4.628498 9.985835 38 1 0 1.216280 5.374980 12.012054 39 1 0 0.571017 6.221917 14.214357 40 1 0 0.611079 10.236054 12.695264 41 1 0 1.258980 9.376331 10.469678 42 1 0 4.715620 8.544817 5.032920 43 1 0 5.023341 6.850341 5.481699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092165 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799903 4.446617 4.551622 0.965017 0.000000 6 N 6.823843 5.200265 5.438993 4.154133 4.670008 7 N 6.485192 5.219803 3.473198 4.011158 4.631506 8 N 5.304185 5.311832 3.617959 2.865251 3.618370 9 N 2.598218 7.655179 4.714030 4.189964 4.253676 10 N 9.320898 14.625782 11.546012 11.681501 11.607760 11 C 7.236969 5.126592 4.672519 4.576505 5.108066 12 C 5.570765 5.288712 4.851397 3.002207 3.660249 13 C 4.248640 5.769822 2.963643 2.344076 3.190929 14 C 3.317241 4.897028 2.827746 1.407916 1.951781 15 C 4.524220 3.609083 2.354641 2.456302 2.517647 16 C 5.040965 2.343182 3.623920 2.777718 2.479169 17 C 6.330094 1.348810 4.079622 4.160377 3.809748 18 C 7.062345 2.369872 3.618818 5.045752 4.812635 19 C 6.726474 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694517 22 C 1.766743 6.670651 4.151784 2.852439 2.983367 23 C 1.677543 8.414802 6.560970 4.408220 4.360301 24 C 2.557209 8.556294 6.030204 4.879667 4.868672 25 C 3.983338 9.783425 7.036878 6.335878 6.299928 26 C 4.663358 10.850006 8.385139 7.272696 7.202939 27 C 6.038857 12.026255 9.400728 8.610457 8.532526 28 C 6.743325 12.238416 9.259362 9.102746 9.041784 29 C 6.300863 11.310128 8.062337 8.381073 8.348381 30 C 4.997409 10.055095 6.859807 7.001899 6.985818 31 C 8.165396 13.547279 10.504459 10.525737 10.456953 32 H 8.269822 5.376440 5.224827 5.589613 6.057144 33 H 5.028012 5.671924 5.465522 2.679740 3.332825 34 H 4.752028 2.554217 4.517359 2.435546 1.977691 35 H 8.057359 2.576267 4.533478 6.083366 5.788117 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408501 9.185839 7.625047 5.178569 5.086248 38 H 4.370054 10.876720 8.763098 7.110868 7.027060 39 H 6.720561 12.875751 10.421630 9.388149 9.293723 40 H 7.134582 11.670627 8.200212 9.014036 8.993461 41 H 4.953980 9.391411 5.925812 6.578386 6.593983 42 H 4.884256 6.213842 2.329951 3.293160 4.059226 43 H 3.905512 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017671 0.000000 10 N 15.521344 14.280697 13.506871 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784116 14.312979 13 C 3.585190 2.425727 1.439029 4.671434 12.095546 14 C 4.258233 3.349684 2.454887 3.765974 11.340363 15 C 4.259091 3.189732 2.854643 4.635807 12.033009 16 C 4.138298 3.715539 3.436152 5.578198 12.897500 17 C 4.757049 4.279703 4.388905 6.619108 13.693668 18 C 5.456942 4.463538 4.867932 6.859400 13.674169 19 C 5.526804 4.016907 4.465650 6.151643 12.901855 20 C 4.936433 3.326754 3.467503 5.038742 12.098822 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838279 1.340324 8.877945 23 C 8.455294 7.935658 6.809333 2.298158 7.752019 24 C 8.845348 7.970603 6.993623 1.333216 6.837681 25 C 10.265279 9.271429 8.354738 2.431134 5.370337 26 C 11.273394 10.441020 9.440609 3.704972 4.818494 27 C 12.587601 11.656253 10.704697 4.844015 3.498975 28 C 12.977468 11.827708 10.998589 5.044045 2.586975 29 C 12.119039 10.814817 10.088294 4.204652 3.500519 30 C 10.751222 9.498046 8.739861 2.823616 4.818354 31 C 14.379805 13.175460 12.379177 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226648 2.126159 6.603870 14.047848 34 H 3.986475 4.119159 3.586335 5.784288 13.122795 35 H 6.247902 5.345052 5.864299 7.791804 14.362488 36 H 6.181411 4.673198 4.143822 2.546045 9.701611 37 H 9.188635 8.839951 7.658299 3.329761 7.685715 38 H 11.132387 10.508045 9.416624 4.059979 5.615695 39 H 13.392337 12.562974 11.561343 5.803265 3.480441 40 H 12.604991 11.152420 10.535493 4.841789 3.482104 41 H 10.143368 8.746061 8.096177 2.462905 5.634384 42 H 4.202042 2.490254 2.046712 4.748969 11.939046 43 H 4.000195 3.234113 2.078038 4.614618 11.875707 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248745 3.198133 1.546153 0.000000 15 C 3.982601 3.592242 2.540350 1.555754 0.000000 16 C 4.080958 3.709539 3.552691 2.554554 1.394135 17 C 4.484294 4.662788 4.679486 3.816354 2.384609 18 C 4.846719 5.426298 5.059619 4.341483 2.786105 19 C 4.738304 5.332650 4.409824 3.854222 2.431254 20 C 4.279609 4.463511 3.140841 2.575030 1.390575 21 C 5.592008 4.604179 2.498408 1.472198 2.424265 22 C 6.771680 5.504815 3.566060 2.556314 3.607066 23 C 8.789602 7.190654 5.612034 4.708107 5.824178 24 C 8.969955 7.610527 5.671273 4.773334 5.745737 25 C 10.326186 9.035973 6.991599 6.140969 7.019841 26 C 11.444792 10.011492 8.103015 7.267986 8.220768 27 C 12.703133 11.331814 9.338409 8.525725 9.415208 28 C 12.949284 11.760150 9.600242 8.809931 9.569652 29 C 11.978215 10.948847 8.688745 7.912514 8.566129 30 C 10.639334 9.578970 7.349555 6.542391 7.238590 31 C 14.318978 13.167673 10.972418 10.203260 10.922428 32 H 1.077318 3.125869 4.441213 5.198779 4.726858 33 H 3.142801 1.075935 2.841031 3.309731 3.996253 34 H 4.281670 3.495589 3.790407 2.785532 2.174619 35 H 5.599709 6.360161 6.128324 5.423265 3.867539 36 H 5.842638 5.198210 2.903960 2.186777 2.666123 37 H 9.628329 7.918290 6.519021 5.651596 6.784239 38 H 11.430567 9.852926 8.139654 7.309692 8.353071 39 H 13.576590 12.120271 10.213696 9.408491 10.341489 40 H 12.356083 11.481269 9.143627 8.407651 8.940232 41 H 9.922852 9.026744 6.719878 5.935843 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355042 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494085 5.664214 6.081239 5.487400 4.281284 23 C 6.429526 7.627051 8.221834 7.786355 6.640494 24 C 6.543462 7.632145 7.996564 7.391333 6.289051 25 C 7.848103 8.849330 9.095721 8.427532 7.403939 26 C 8.959135 9.998025 10.338790 9.741026 8.707595 27 C 10.183624 11.160503 11.411572 10.768220 9.791978 28 C 10.425158 11.300896 11.382482 10.643275 9.750247 29 C 9.494056 10.304615 10.271430 9.460020 8.610630 30 C 8.171569 9.038193 9.071777 8.280081 7.361719 31 C 11.783880 12.612324 12.633515 11.873563 11.033571 32 H 4.727984 4.846739 5.039861 5.007635 4.812164 33 H 4.037116 5.143735 6.065549 6.028659 5.070155 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947822 4.854801 4.842464 3.900620 2.686817 37 H 7.285791 8.490894 9.163999 8.798379 7.666063 38 H 8.994928 10.102105 10.580194 10.072885 8.995705 39 H 11.058351 12.059864 12.371505 11.771271 10.783226 40 H 9.913324 10.626455 10.454264 9.577049 8.820386 41 H 7.513275 8.310573 8.230700 7.364856 6.487239 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004963 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455527 5.537602 4.960285 3.745630 2.413882 30 C 5.092592 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678730 4.211372 32 H 6.502420 7.732751 9.810360 9.939826 11.272997 33 H 4.633328 5.291262 6.670208 7.267164 8.716184 34 H 3.878532 4.599696 6.240133 6.583223 7.950667 35 H 6.010100 7.079269 9.170692 8.914635 9.955205 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184184 4.827426 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936744 6.178772 5.902660 4.610815 3.394535 41 H 4.465567 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865851 6.051879 5.870075 7.065292 43 H 2.813237 3.526825 5.232949 5.433400 6.755136 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425294 13.664640 13.857840 12.840610 11.518272 33 H 9.578661 10.929153 11.474816 10.773130 9.402137 34 H 8.946362 10.225450 10.606835 9.789131 8.447536 35 H 11.194543 12.223377 12.142950 11.015375 9.868600 36 H 6.234877 7.305226 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260680 9.410604 9.524255 8.513305 7.227972 43 H 7.753569 9.007591 9.373758 8.572754 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211652 0.000000 33 H 12.894435 4.154526 0.000000 34 H 11.991967 5.008639 3.572872 0.000000 35 H 13.351917 5.625585 7.021262 4.248734 0.000000 36 H 8.610156 6.653134 5.401914 4.511807 5.828155 37 H 6.580275 10.666582 7.292634 6.987952 10.097957 38 H 4.566924 12.444703 9.315198 8.853370 11.462924 39 H 2.665387 14.558797 11.651980 11.032020 13.184453 40 H 2.667073 13.164972 11.392953 10.308048 11.141469 41 H 4.583015 10.754231 8.960345 7.902992 9.013969 42 H 10.847434 4.578905 3.826682 4.525830 6.122993 43 H 10.749850 5.144615 2.779308 4.438660 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585788 2.201807 0.000000 39 H 8.302174 4.645020 2.446182 0.000000 40 H 6.530812 6.313315 4.946017 4.292149 0.000000 41 H 4.103892 4.788137 4.288538 4.944314 2.472272 42 H 2.671265 7.020538 8.426242 10.337910 8.855453 43 H 3.372047 6.051973 7.701684 9.822293 9.108602 41 42 43 41 H 0.000000 42 H 6.496008 0.000000 43 H 6.740251 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828984845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0477067171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000069 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1720 544. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001109 -0.000000139 -0.000000584 2 9 -0.000001806 0.000002692 0.000000618 3 9 0.000000779 -0.000000147 0.000000241 4 8 -0.000001474 0.000000028 -0.000000575 5 1 -0.000001761 0.000000676 -0.000000302 6 7 -0.000002249 -0.000000300 -0.000001294 7 7 -0.000001022 -0.000000573 -0.000000623 8 7 -0.000001154 -0.000000831 -0.000001031 9 7 0.000000670 -0.000000206 0.000000033 10 7 0.000003737 -0.000000766 0.000001042 11 6 -0.000001737 -0.000000359 -0.000000886 12 6 -0.000002380 -0.000000461 -0.000000886 13 6 -0.000000706 -0.000000864 -0.000000551 14 6 -0.000000830 -0.000000050 -0.000000193 15 6 -0.000000491 0.000000691 0.000000166 16 6 -0.000001281 0.000001421 0.000000133 17 6 -0.000001124 0.000002195 0.000000658 18 6 -0.000000296 0.000001968 0.000000935 19 6 0.000000352 0.000001255 0.000000859 20 6 0.000000401 0.000000915 0.000000569 21 6 0.000000089 -0.000000219 -0.000000313 22 6 -0.000000021 -0.000000305 -0.000000062 23 6 -0.000000481 -0.000000404 -0.000000451 24 6 0.000000330 -0.000000391 0.000000147 25 6 0.000001154 -0.000000379 0.000000160 26 6 0.000000909 -0.000000591 0.000000060 27 6 0.000001587 -0.000000579 0.000000291 28 6 0.000002505 -0.000000682 0.000000554 29 6 0.000002628 -0.000000498 0.000000874 30 6 0.000002007 -0.000000463 0.000000549 31 6 0.000003060 -0.000000659 0.000000965 32 1 -0.000001641 -0.000000221 -0.000000790 33 1 -0.000002608 -0.000000658 -0.000001336 34 1 -0.000001958 0.000001409 -0.000000046 35 1 -0.000000250 0.000002669 0.000001253 36 1 0.000000677 -0.000000139 0.000000213 37 1 -0.000000838 -0.000000444 -0.000000508 38 1 0.000000256 -0.000000671 -0.000000258 39 1 0.000001420 -0.000000784 0.000000176 40 1 0.000003340 -0.000000435 0.000001098 41 1 0.000002140 -0.000000285 0.000000689 42 1 0.000000013 -0.000001042 -0.000000556 43 1 -0.000000838 -0.000001373 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000047 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 57 DE= -3.09D-11 DEPred=-1.16D-11 R= 2.66D+00 Trust test= 2.66D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00095 0.00349 0.00521 0.00615 0.00966 Eigenvalues --- 0.01172 0.01339 0.01516 0.01627 0.01842 Eigenvalues --- 0.01875 0.01887 0.01988 0.02083 0.02119 Eigenvalues --- 0.02126 0.02149 0.02183 0.02189 0.02223 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02292 Eigenvalues --- 0.02299 0.02412 0.02481 0.02495 0.02505 Eigenvalues --- 0.02687 0.03592 0.04701 0.05340 0.05516 Eigenvalues --- 0.05728 0.06426 0.06554 0.07280 0.07406 Eigenvalues --- 0.07955 0.08346 0.09142 0.11920 0.12767 Eigenvalues --- 0.14210 0.15784 0.15900 0.15959 0.15982 Eigenvalues --- 0.16004 0.16006 0.16017 0.16063 0.16106 Eigenvalues --- 0.16141 0.16662 0.19843 0.21584 0.22089 Eigenvalues --- 0.22893 0.23004 0.23120 0.23694 0.23830 Eigenvalues --- 0.23907 0.24308 0.24659 0.24916 0.25009 Eigenvalues --- 0.25151 0.25682 0.25857 0.26084 0.26462 Eigenvalues --- 0.28560 0.29070 0.32912 0.33891 0.34749 Eigenvalues --- 0.34926 0.35442 0.35533 0.35778 0.35840 Eigenvalues --- 0.35877 0.35922 0.35955 0.36154 0.36328 Eigenvalues --- 0.36429 0.36486 0.36800 0.38387 0.40808 Eigenvalues --- 0.41203 0.41532 0.42385 0.42676 0.42970 Eigenvalues --- 0.43858 0.45323 0.45801 0.46260 0.46601 Eigenvalues --- 0.46990 0.47145 0.47536 0.47759 0.49977 Eigenvalues --- 0.50242 0.52089 0.52277 0.52565 0.53421 Eigenvalues --- 0.53833 0.54898 0.55943 0.57087 0.57833 Eigenvalues --- 0.60624 0.67182 1.28909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.48452718D-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: 0.48499 0.51501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 -0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 -0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 -0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 -0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 -0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 -0.00000 0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 -0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 -0.00000 0.00000 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0.07878 D59 3.13608 -0.00000 -0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 -0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 -0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 -0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 -0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 0.00000 3.05703 D69 3.04899 -0.00000 -0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 -0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 -0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 -0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06509 0.00000 -0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 -0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 -0.00000 0.00000 0.00202 D76 3.13377 0.00000 -0.00000 0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08790 0.00000 0.00004 -0.00000 0.00004 -3.08786 D80 0.05476 0.00000 0.00004 -0.00000 0.00004 0.05479 D81 0.06410 0.00000 0.00004 -0.00000 0.00004 0.06413 D82 -3.07643 0.00000 0.00004 -0.00000 0.00004 -3.07639 D83 -3.13843 -0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 -0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 -0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 -0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 -0.00000 0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 -0.00000 0.00000 -0.00000 -0.00385 D95 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.126739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233570 5.343779 7.762170 2 9 0 -0.194408 7.364156 1.412218 3 9 0 2.991348 10.101034 4.849273 4 8 0 2.755386 5.899210 5.089571 5 1 0 1.812187 5.708051 5.018231 6 7 0 4.877956 6.224327 1.533473 7 7 0 4.822028 8.232275 2.564655 8 7 0 4.703351 7.230563 3.463965 9 7 0 1.900426 7.716658 8.766761 10 7 0 -0.131166 9.169925 15.925978 11 6 0 4.927767 7.576511 1.427352 12 6 0 4.727053 6.045533 2.830288 13 6 0 4.437389 7.514116 4.849485 14 6 0 2.941734 7.292269 5.172581 15 6 0 2.057496 8.057055 4.146133 16 6 0 1.276719 7.346039 3.235939 17 6 0 0.554448 8.056573 2.294862 18 6 0 0.537352 9.448224 2.270981 19 6 0 1.343647 10.155238 3.146611 20 6 0 2.095434 9.442817 4.036931 21 6 0 2.587089 7.820919 6.500031 22 6 0 2.230947 7.104865 7.620927 23 6 0 1.795337 5.502574 9.373656 24 6 0 1.660191 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083412 6.438393 12.146900 27 6 0 0.720698 6.909107 13.394998 28 6 0 0.549309 8.281625 13.593529 29 6 0 0.744349 9.176110 12.536720 30 6 0 1.106488 8.695386 11.293531 31 6 0 0.173851 8.771804 14.881150 32 1 0 5.052079 8.090973 0.489007 33 1 0 4.635063 5.108505 3.351012 34 1 0 1.258575 6.267410 3.203869 35 1 0 -0.148964 9.934299 1.583838 36 1 0 2.595197 8.894971 6.619388 37 1 0 1.646559 4.628499 9.985832 38 1 0 1.216355 5.374986 12.012071 39 1 0 0.571096 6.221921 14.214377 40 1 0 0.611012 10.236047 12.695250 41 1 0 1.258906 9.376326 10.469662 42 1 0 4.715617 8.544809 5.032925 43 1 0 5.023329 6.850331 5.481706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092172 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154135 4.670013 7 N 6.485190 5.219806 3.473201 4.011160 4.631510 8 N 5.304181 5.311832 3.617960 2.865251 3.618372 9 N 2.598219 7.655188 4.714029 4.189964 4.253677 10 N 9.320897 14.625800 11.546014 11.681501 11.607762 11 C 7.236968 5.126598 4.672523 4.576508 5.108071 12 C 5.570761 5.288711 4.851397 3.002206 3.660250 13 C 4.248636 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354640 2.456302 2.517648 16 C 5.040970 2.343182 3.623920 2.777719 2.479172 17 C 6.330100 1.348810 4.079622 4.160378 3.809750 18 C 7.062349 2.369872 3.618818 5.045753 4.812637 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540631 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694516 22 C 1.766743 6.670657 4.151783 2.852438 2.983367 23 C 1.677543 8.414813 6.560969 4.408220 4.360302 24 C 2.557208 8.556305 6.030203 4.879667 4.868673 25 C 3.983338 9.783439 7.036878 6.335878 6.299930 26 C 4.663357 10.850036 8.385137 7.272696 7.202947 27 C 6.038856 12.026285 9.400727 8.610457 8.532533 28 C 6.743324 12.238432 9.259363 9.102746 9.041785 29 C 6.300863 11.310129 8.062340 8.381072 8.348377 30 C 4.997409 10.055092 6.859811 7.001899 6.985813 31 C 8.165395 13.547296 10.504461 10.525737 10.456955 32 H 8.269822 5.376450 5.224832 5.589616 6.057151 33 H 5.028005 5.671920 5.465521 2.679736 3.332822 34 H 4.752033 2.554217 4.517359 2.435547 1.977695 35 H 8.057364 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185851 7.625046 5.178569 5.086249 38 H 4.370052 10.876761 8.763093 7.110867 7.027072 39 H 6.720560 12.875791 10.421627 9.388150 9.293733 40 H 7.134582 11.670616 8.200219 9.014036 8.993453 41 H 4.953979 9.391392 5.925818 6.578386 6.593971 42 H 4.884252 6.213841 2.329950 3.293160 4.059226 43 H 3.905505 6.636982 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521341 14.280696 13.506866 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784113 14.312973 13 C 3.585191 2.425727 1.439029 4.671429 12.095539 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189735 2.854643 4.635811 12.033015 16 C 4.138301 3.715542 3.436151 5.578204 12.897511 17 C 4.757054 4.279708 4.388905 6.619114 13.693682 18 C 5.456948 4.463543 4.867933 6.859406 13.674183 19 C 5.526809 4.016913 4.465652 6.151647 12.901865 20 C 4.936437 3.326758 3.467504 5.038744 12.098828 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455291 7.935656 6.809328 2.298158 7.752018 24 C 8.845346 7.970601 6.993618 1.333216 6.837680 25 C 10.265276 9.271427 8.354733 2.431134 5.370337 26 C 11.273386 10.441010 9.440596 3.704971 4.818495 27 C 12.587593 11.656244 10.704685 4.844015 3.498975 28 C 12.977466 11.827706 10.998585 5.044045 2.586975 29 C 12.119042 10.814822 10.088297 4.204653 3.500519 30 C 10.751225 9.498052 8.739865 2.823617 4.818354 31 C 14.379803 13.175459 12.379173 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603865 14.047840 34 H 3.986477 4.119161 3.586334 5.784294 13.122805 35 H 6.247908 5.345058 5.864300 7.791810 14.362505 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658294 3.329761 7.685712 38 H 11.132372 10.508028 9.416604 4.059977 5.615696 39 H 13.392326 12.562961 11.561326 5.803264 3.480441 40 H 12.604998 11.152431 10.535502 4.841791 3.482104 41 H 10.143377 8.746075 8.096190 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748965 11.939040 43 H 4.000195 3.234112 2.078038 4.614611 11.875696 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982605 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709538 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816354 2.384609 18 C 4.846727 5.426299 5.059619 4.341483 2.786105 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279615 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566057 2.556314 3.607069 23 C 8.789601 7.190649 5.612028 4.708107 5.824182 24 C 8.969954 7.610523 5.671267 4.773333 5.745741 25 C 10.326185 9.035968 6.991593 6.140968 7.019846 26 C 11.444784 10.011479 8.102999 7.267984 8.220777 27 C 12.703126 11.331802 9.338395 8.525724 9.415218 28 C 12.949283 11.760145 9.600236 8.809931 9.569658 29 C 11.978220 10.948848 8.688748 7.912516 8.566131 30 C 10.639339 9.578972 7.349560 6.542393 7.238590 31 C 14.318978 13.167668 10.972412 10.203260 10.922435 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996250 34 H 4.281674 3.495587 3.790407 2.785532 2.174619 35 H 5.599718 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519016 5.651596 6.784243 38 H 11.430554 9.852907 8.139629 7.309687 8.353083 39 H 13.576579 12.120255 10.213676 9.408488 10.341501 40 H 12.356093 11.481275 9.143637 8.407654 8.940231 41 H 9.922864 9.026752 6.719893 5.935846 6.508858 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973370 4.270904 2.989839 22 C 4.494090 5.664219 6.081243 5.487402 4.281286 23 C 6.429534 7.627060 8.221841 7.786360 6.640497 24 C 6.543469 7.632154 7.996572 7.391338 6.289055 25 C 7.848112 8.849341 9.095731 8.427538 7.403943 26 C 8.959153 9.998048 10.338812 9.741040 8.707603 27 C 10.183642 11.160526 11.411594 10.768235 9.791987 28 C 10.425168 11.300909 11.382494 10.643284 9.750253 29 C 9.494057 10.304615 10.271431 9.460021 8.610632 30 C 8.171567 9.038190 9.071774 8.280080 7.361720 31 C 11.783891 12.612338 12.633529 11.873573 11.033578 32 H 4.727991 4.846749 5.039873 5.007646 4.812171 33 H 4.037112 5.143732 6.065547 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686816 37 H 7.285799 8.490903 9.164007 8.798383 7.666066 38 H 8.994953 10.102137 10.580224 10.072904 8.995714 39 H 11.058375 12.059895 12.371535 11.771290 10.783236 40 H 9.913319 10.626447 10.454256 9.577045 8.820386 41 H 7.513264 8.310557 8.230685 7.364846 6.487236 42 H 4.061063 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716508 3.012221 2.499927 1.397113 27 C 7.201069 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732754 9.810360 9.939827 11.272997 33 H 4.633325 5.291257 6.670201 7.267157 8.716177 34 H 3.878534 4.599701 6.240141 6.583231 7.950676 35 H 6.010101 7.079274 9.170701 8.914644 9.955216 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184180 4.827424 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902658 4.610815 3.394535 41 H 4.465572 3.770900 4.061396 2.659498 2.142540 42 H 2.684595 3.865848 6.051873 5.870070 7.065286 43 H 2.813235 3.526820 5.232940 5.433390 6.755126 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444858 1.428010 2.446484 3.707649 32 H 12.425289 13.664636 13.857841 12.840617 11.518279 33 H 9.578647 10.929139 11.474808 10.773129 9.402136 34 H 8.946381 10.225469 10.606845 9.789131 8.447535 35 H 11.194569 12.223404 12.142964 11.015375 9.868597 36 H 6.234874 7.305224 7.293867 6.206408 4.909552 37 H 2.874555 4.204855 5.250216 5.291671 4.305964 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260662 9.410588 9.524249 8.513310 7.227979 43 H 7.753545 9.007569 9.373747 8.572756 7.247289 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894427 4.154526 0.000000 34 H 11.991977 5.008645 3.572867 0.000000 35 H 13.351933 5.625598 7.021260 4.248734 0.000000 36 H 8.610157 6.653138 5.401912 4.511808 5.828154 37 H 6.580272 10.666582 7.292626 6.987960 10.097966 38 H 4.566925 12.444692 9.315176 8.853396 11.462960 39 H 2.665387 14.558789 11.651962 11.032044 13.184489 40 H 2.667073 13.164983 11.392956 10.308042 11.141458 41 H 4.583015 10.754244 8.960351 7.902981 9.013950 42 H 10.847428 4.578904 3.826683 4.525830 6.122992 43 H 10.749840 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585782 2.201808 0.000000 39 H 8.302171 4.645020 2.446183 0.000000 40 H 6.530817 6.313311 4.946017 4.292149 0.000000 41 H 4.103898 4.788134 4.288538 4.944314 2.472272 42 H 2.671265 7.020533 8.426214 10.337888 8.855467 43 H 3.372047 6.051964 7.701647 9.822262 9.108613 41 42 43 41 H 0.000000 42 H 6.496028 0.000000 43 H 6.740270 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826380806 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474463196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2332 1508. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001085 -0.000000243 -0.000000543 2 9 -0.000001810 0.000002710 0.000000668 3 9 0.000000902 0.000000017 0.000000365 4 8 -0.000001566 0.000000075 -0.000000578 5 1 -0.000001706 0.000000653 -0.000000339 6 7 -0.000002461 -0.000000350 -0.000001151 7 7 -0.000000941 -0.000000574 -0.000000653 8 7 -0.000001266 -0.000000698 -0.000000853 9 7 0.000000644 -0.000000274 0.000000101 10 7 0.000003694 -0.000000757 0.000001073 11 6 -0.000001680 -0.000000362 -0.000000849 12 6 -0.000002164 -0.000000563 -0.000001149 13 6 -0.000000669 -0.000000877 -0.000000724 14 6 -0.000000707 -0.000000031 -0.000000311 15 6 -0.000000559 0.000000679 0.000000152 16 6 -0.000001258 0.000001401 0.000000223 17 6 -0.000001128 0.000002054 0.000000600 18 6 -0.000000304 0.000002068 0.000000937 19 6 0.000000369 0.000001413 0.000000833 20 6 0.000000209 0.000000683 0.000000441 21 6 0.000000013 -0.000000155 -0.000000077 22 6 -0.000000076 -0.000000213 -0.000000127 23 6 -0.000000493 -0.000000372 -0.000000390 24 6 0.000000426 -0.000000370 -0.000000033 25 6 0.000001113 -0.000000453 0.000000212 26 6 0.000000903 -0.000000600 0.000000071 27 6 0.000001563 -0.000000650 0.000000283 28 6 0.000002450 -0.000000613 0.000000672 29 6 0.000002669 -0.000000490 0.000000823 30 6 0.000002003 -0.000000389 0.000000585 31 6 0.000003149 -0.000000703 0.000000858 32 1 -0.000001659 -0.000000211 -0.000000763 33 1 -0.000002568 -0.000000640 -0.000001339 34 1 -0.000001922 0.000001423 -0.000000037 35 1 -0.000000218 0.000002639 0.000001265 36 1 0.000000693 -0.000000194 0.000000178 37 1 -0.000000833 -0.000000418 -0.000000540 38 1 0.000000229 -0.000000640 -0.000000238 39 1 0.000001407 -0.000000772 0.000000157 40 1 0.000003353 -0.000000439 0.000001098 41 1 0.000002160 -0.000000301 0.000000698 42 1 0.000000000 -0.000001087 -0.000000552 43 1 -0.000000879 -0.000001374 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001150 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 0.000000008 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 58 DE= 1.55D-11 DEPred=-1.13D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00092 0.00328 0.00511 0.00613 0.00979 Eigenvalues --- 0.01170 0.01338 0.01520 0.01627 0.01842 Eigenvalues --- 0.01879 0.01901 0.01976 0.02091 0.02120 Eigenvalues --- 0.02125 0.02155 0.02183 0.02188 0.02224 Eigenvalues --- 0.02226 0.02234 0.02254 0.02258 0.02291 Eigenvalues --- 0.02314 0.02420 0.02482 0.02500 0.02505 Eigenvalues --- 0.02690 0.03595 0.04710 0.05331 0.05524 Eigenvalues --- 0.05757 0.06414 0.06516 0.07285 0.07433 Eigenvalues --- 0.07953 0.08349 0.09150 0.11945 0.12778 Eigenvalues --- 0.14349 0.15786 0.15903 0.15958 0.15987 Eigenvalues --- 0.16004 0.16006 0.16017 0.16067 0.16111 Eigenvalues --- 0.16142 0.16666 0.19803 0.21660 0.22106 Eigenvalues --- 0.22910 0.23002 0.23127 0.23682 0.23822 Eigenvalues --- 0.23923 0.24316 0.24663 0.24924 0.25013 Eigenvalues --- 0.25149 0.25699 0.25858 0.26099 0.26480 Eigenvalues --- 0.28575 0.29100 0.32923 0.33963 0.34767 Eigenvalues --- 0.34924 0.35436 0.35537 0.35778 0.35840 Eigenvalues --- 0.35877 0.35923 0.35955 0.36156 0.36328 Eigenvalues --- 0.36432 0.36491 0.36810 0.38399 0.40816 Eigenvalues --- 0.41225 0.41515 0.42486 0.42669 0.42971 Eigenvalues --- 0.43895 0.45317 0.45824 0.46259 0.46589 Eigenvalues --- 0.46987 0.47153 0.47533 0.47743 0.49992 Eigenvalues --- 0.50245 0.52210 0.52255 0.52565 0.53443 Eigenvalues --- 0.53805 0.54939 0.55919 0.57113 0.57795 Eigenvalues --- 0.60632 0.67209 1.28914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.42382238D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.20788395D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 -0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00000 -0.00000 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08786 -0.00000 0.00000 -0.00003 -0.00003 -3.08789 D80 0.05479 -0.00000 0.00000 -0.00003 -0.00003 0.05477 D81 0.06413 -0.00000 0.00000 -0.00003 -0.00003 0.06411 D82 -3.07639 -0.00000 0.00000 -0.00003 -0.00003 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000018 0.000004 NO Predicted change in Energy=-1.699509D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233582 5.343779 7.762172 2 9 0 -0.194414 7.364142 1.412228 3 9 0 2.991343 10.101034 4.849271 4 8 0 2.755397 5.899210 5.089573 5 1 0 1.812198 5.708048 5.018234 6 7 0 4.877955 6.224334 1.533469 7 7 0 4.822021 8.232282 2.564650 8 7 0 4.703352 7.230570 3.463961 9 7 0 1.900430 7.716657 8.766761 10 7 0 -0.131177 9.169927 15.925973 11 6 0 4.927759 7.576519 1.427347 12 6 0 4.727058 6.045540 2.830284 13 6 0 4.437393 7.514121 4.849482 14 6 0 2.941740 7.292270 5.172581 15 6 0 2.057497 8.057052 4.146136 16 6 0 1.276719 7.346032 3.235944 17 6 0 0.554443 8.056563 2.294869 18 6 0 0.537342 9.448214 2.270987 19 6 0 1.343637 10.155231 3.146614 20 6 0 2.095429 9.442813 4.036932 21 6 0 2.587095 7.820919 6.500032 22 6 0 2.230954 7.104865 7.620929 23 6 0 1.795345 5.502574 9.373658 24 6 0 1.660195 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083381 6.438391 12.146892 27 6 0 0.720664 6.909106 13.394989 28 6 0 0.549305 8.281627 13.593527 29 6 0 0.744378 9.176114 12.536726 30 6 0 1.106519 8.695389 11.293538 31 6 0 0.173844 8.771806 14.881147 32 1 0 5.052064 8.090980 0.489002 33 1 0 4.635075 5.108512 3.351009 34 1 0 1.258579 6.267403 3.203875 35 1 0 -0.148978 9.934285 1.583846 36 1 0 2.595201 8.894972 6.619389 37 1 0 1.646571 4.628498 9.985834 38 1 0 1.216298 5.374982 12.012057 39 1 0 0.571036 6.221918 14.214362 40 1 0 0.611064 10.236053 12.695261 41 1 0 1.258962 9.376330 10.469674 42 1 0 4.715618 8.544815 5.032922 43 1 0 5.023338 6.850339 5.481701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092166 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823843 5.200268 5.438994 4.154135 4.670011 7 N 6.485191 5.219805 3.473198 4.011159 4.631508 8 N 5.304184 5.311833 3.617959 2.865251 3.618371 9 N 2.598218 7.655182 4.714030 4.189964 4.253676 10 N 9.320897 14.625787 11.546013 11.681501 11.607760 11 C 7.236969 5.126596 4.672520 4.576507 5.108069 12 C 5.570764 5.288712 4.851396 3.002206 3.660250 13 C 4.248639 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479170 17 C 6.330095 1.348810 4.079622 4.160378 3.809749 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670652 4.151783 2.852439 2.983367 23 C 1.677543 8.414805 6.560969 4.408220 4.360301 24 C 2.557209 8.556297 6.030203 4.879667 4.868672 25 C 3.983338 9.783429 7.036878 6.335878 6.299928 26 C 4.663358 10.850014 8.385138 7.272696 7.202940 27 C 6.038857 12.026263 9.400728 8.610457 8.532527 28 C 6.743325 12.238421 9.259363 9.102746 9.041784 29 C 6.300863 11.310129 8.062338 8.381073 8.348380 30 C 4.997409 10.055095 6.859808 7.001899 6.985817 31 C 8.165395 13.547284 10.504460 10.525737 10.456953 32 H 8.269823 5.376446 5.224829 5.589614 6.057148 33 H 5.028010 5.671922 5.465521 2.679738 3.332824 34 H 4.752029 2.554217 4.517359 2.435547 1.977693 35 H 8.057360 2.576267 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185842 7.625047 5.178569 5.086248 38 H 4.370053 10.876730 8.763097 7.110867 7.027062 39 H 6.720561 12.875761 10.421629 9.388149 9.293725 40 H 7.134582 11.670626 8.200214 9.014037 8.993459 41 H 4.953980 9.391408 5.925814 6.578387 6.593980 42 H 4.884255 6.213842 2.329951 3.293160 4.059226 43 H 3.905510 6.636983 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784115 14.312977 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854643 4.635808 12.033011 16 C 4.138300 3.715541 3.436152 5.578200 12.897503 17 C 4.757053 4.279706 4.388906 6.619109 13.693672 18 C 5.456946 4.463541 4.867933 6.859401 13.674172 19 C 5.526807 4.016911 4.465652 6.151644 12.901857 20 C 4.936435 3.326756 3.467503 5.038742 12.098823 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935658 6.809331 2.298158 7.752019 24 C 8.845348 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273392 10.441017 9.440606 3.704972 4.818494 27 C 12.587599 11.656250 10.704694 4.844015 3.498975 28 C 12.977467 11.827707 10.998588 5.044045 2.586975 29 C 12.119040 10.814818 10.088294 4.204652 3.500519 30 C 10.751223 9.498047 8.739861 2.823616 4.818354 31 C 14.379805 13.175459 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603868 14.047845 34 H 3.986477 4.119161 3.586335 5.784290 13.122798 35 H 6.247906 5.345056 5.864300 7.791805 14.362491 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658297 3.329761 7.685715 38 H 11.132383 10.508040 9.416619 4.059979 5.615695 39 H 13.392334 12.562970 11.561338 5.803265 3.480441 40 H 12.604993 11.152423 10.535495 4.841790 3.482104 41 H 10.143370 8.746064 8.096180 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748967 11.939043 43 H 4.000195 3.234112 2.078038 4.614616 11.875703 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982603 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709539 3.552692 2.554554 1.394135 17 C 4.484298 4.662789 4.679486 3.816354 2.384609 18 C 4.846724 5.426299 5.059619 4.341483 2.786105 19 C 4.738308 5.332651 4.409824 3.854222 2.431254 20 C 4.279612 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789602 7.190653 5.612032 4.708107 5.824179 24 C 8.969955 7.610526 5.671271 4.773333 5.745738 25 C 10.326186 9.035971 6.991597 6.140968 7.019842 26 C 11.444790 10.011488 8.103011 7.267986 8.220770 27 C 12.703131 11.331810 9.338405 8.525725 9.415211 28 C 12.949284 11.760148 9.600240 8.809931 9.569654 29 C 11.978216 10.948847 8.688745 7.912515 8.566130 30 C 10.639335 9.578970 7.349555 6.542391 7.238590 31 C 14.318978 13.167671 10.972416 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198781 4.726861 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495589 3.790408 2.785532 2.174619 35 H 5.599715 6.360163 6.128325 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666124 37 H 9.628329 7.918289 6.519020 5.651596 6.784240 38 H 11.430564 9.852920 8.139647 7.309690 8.353073 39 H 13.576587 12.120266 10.213691 9.408490 10.341492 40 H 12.356085 11.481270 9.143629 8.407652 8.940232 41 H 9.922856 9.026745 6.719881 5.935844 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494086 5.664215 6.081240 5.487400 4.281285 23 C 6.429528 7.627054 8.221835 7.786356 6.640495 24 C 6.543464 7.632148 7.996566 7.391334 6.289052 25 C 7.848106 8.849333 9.095723 8.427533 7.403940 26 C 8.959139 9.998030 10.338795 9.741029 8.707597 27 C 10.183629 11.160509 11.411577 10.768223 9.791980 28 C 10.425161 11.300900 11.382485 10.643277 9.750249 29 C 9.494057 10.304615 10.271430 9.460020 8.610631 30 C 8.171569 9.038192 9.071776 8.280080 7.361719 31 C 11.783883 12.612328 12.633518 11.873565 11.033573 32 H 4.727988 4.846746 5.039869 5.007641 4.812167 33 H 4.037114 5.143734 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285793 8.490896 9.164000 8.798379 7.666064 38 H 8.994934 10.102112 10.580200 10.072889 8.995707 39 H 11.058358 12.059872 12.371512 11.771275 10.783228 40 H 9.913324 10.626454 10.454262 9.577048 8.820387 41 H 7.513273 8.310570 8.230697 7.364854 6.487239 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633327 5.291260 6.670206 7.267161 8.716182 34 H 3.878533 4.599698 6.240136 6.583225 7.950670 35 H 6.010099 7.079270 9.170693 8.914636 9.955207 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827425 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051877 5.870073 7.065290 43 H 2.813237 3.526823 5.232947 5.433397 6.755133 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664639 13.857841 12.840612 11.518274 33 H 9.578657 10.929148 11.474813 10.773129 9.402136 34 H 8.946367 10.225455 10.606838 9.789132 8.447537 35 H 11.194549 12.223383 12.142953 11.015374 9.868599 36 H 6.234876 7.305225 7.293866 6.206405 4.909550 37 H 2.874555 4.204856 5.250218 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260675 9.410600 9.524253 8.513305 7.227973 43 H 7.753562 9.007585 9.373754 8.572753 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894432 4.154526 0.000000 34 H 11.991970 5.008643 3.572871 0.000000 35 H 13.351920 5.625593 7.021262 4.248734 0.000000 36 H 8.610156 6.653136 5.401913 4.511808 5.828154 37 H 6.580274 10.666583 7.292631 6.987955 10.097959 38 H 4.566924 12.444700 9.315192 8.853376 11.462932 39 H 2.665387 14.558795 11.651975 11.032026 13.184461 40 H 2.667073 13.164975 11.392953 10.308048 11.141466 41 H 4.583015 10.754235 8.960346 7.902991 9.013964 42 H 10.847432 4.578905 3.826683 4.525830 6.122993 43 H 10.749847 5.144615 2.779309 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103893 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426234 10.337904 8.855456 43 H 3.372047 6.051970 7.701674 9.822284 9.108604 41 42 43 41 H 0.000000 42 H 6.496012 0.000000 43 H 6.740254 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827942560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476024924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2960 851. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001089 -0.000000205 -0.000000579 2 9 -0.000001811 0.000002704 0.000000650 3 9 0.000000819 -0.000000074 0.000000287 4 8 -0.000001537 0.000000061 -0.000000578 5 1 -0.000001719 0.000000668 -0.000000326 6 7 -0.000002385 -0.000000339 -0.000001195 7 7 -0.000000968 -0.000000558 -0.000000650 8 7 -0.000001224 -0.000000751 -0.000000921 9 7 0.000000649 -0.000000258 0.000000094 10 7 0.000003709 -0.000000758 0.000001071 11 6 -0.000001699 -0.000000357 -0.000000857 12 6 -0.000002243 -0.000000543 -0.000001058 13 6 -0.000000680 -0.000000864 -0.000000652 14 6 -0.000000756 -0.000000077 -0.000000258 15 6 -0.000000546 0.000000751 0.000000137 16 6 -0.000001279 0.000001401 0.000000180 17 6 -0.000001123 0.000002097 0.000000624 18 6 -0.000000298 0.000002046 0.000000933 19 6 0.000000393 0.000001294 0.000000881 20 6 0.000000307 0.000000816 0.000000507 21 6 0.000000041 -0.000000183 -0.000000152 22 6 -0.000000050 -0.000000239 -0.000000122 23 6 -0.000000496 -0.000000373 -0.000000387 24 6 0.000000390 -0.000000375 0.000000038 25 6 0.000001129 -0.000000433 0.000000187 26 6 0.000000909 -0.000000590 0.000000060 27 6 0.000001583 -0.000000644 0.000000279 28 6 0.000002470 -0.000000630 0.000000622 29 6 0.000002649 -0.000000488 0.000000827 30 6 0.000001999 -0.000000426 0.000000575 31 6 0.000003113 -0.000000683 0.000000906 32 1 -0.000001651 -0.000000215 -0.000000770 33 1 -0.000002583 -0.000000642 -0.000001341 34 1 -0.000001933 0.000001409 -0.000000040 35 1 -0.000000233 0.000002654 0.000001253 36 1 0.000000690 -0.000000171 0.000000189 37 1 -0.000000836 -0.000000425 -0.000000531 38 1 0.000000244 -0.000000647 -0.000000241 39 1 0.000001416 -0.000000777 0.000000169 40 1 0.000003344 -0.000000438 0.000001098 41 1 0.000002148 -0.000000294 0.000000693 42 1 0.000000001 -0.000001069 -0.000000555 43 1 -0.000000865 -0.000001374 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003709 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000020 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 59 DE= -6.46D-11 DEPred=-1.70D-12 R= 3.80D+01 Trust test= 3.80D+01 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00341 0.00520 0.00615 0.00970 Eigenvalues --- 0.01172 0.01339 0.01519 0.01627 0.01842 Eigenvalues --- 0.01878 0.01893 0.01985 0.02087 0.02119 Eigenvalues --- 0.02125 0.02152 0.02183 0.02189 0.02224 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02292 Eigenvalues --- 0.02306 0.02417 0.02482 0.02495 0.02505 Eigenvalues --- 0.02691 0.03594 0.04704 0.05339 0.05519 Eigenvalues --- 0.05745 0.06423 0.06539 0.07288 0.07413 Eigenvalues --- 0.07954 0.08346 0.09146 0.11920 0.12771 Eigenvalues --- 0.14258 0.15782 0.15903 0.15959 0.15983 Eigenvalues --- 0.16004 0.16006 0.16017 0.16065 0.16108 Eigenvalues --- 0.16142 0.16672 0.19849 0.21595 0.22092 Eigenvalues --- 0.22896 0.23004 0.23121 0.23693 0.23833 Eigenvalues --- 0.23917 0.24311 0.24668 0.24919 0.25009 Eigenvalues --- 0.25154 0.25692 0.25858 0.26101 0.26486 Eigenvalues --- 0.28570 0.29112 0.32925 0.33906 0.34759 Eigenvalues --- 0.34929 0.35444 0.35535 0.35778 0.35841 Eigenvalues --- 0.35877 0.35923 0.35955 0.36157 0.36329 Eigenvalues --- 0.36433 0.36492 0.36810 0.38394 0.40827 Eigenvalues --- 0.41213 0.41527 0.42423 0.42677 0.42970 Eigenvalues --- 0.43871 0.45306 0.45815 0.46260 0.46576 Eigenvalues --- 0.46987 0.47154 0.47538 0.47731 0.49999 Eigenvalues --- 0.50260 0.52138 0.52273 0.52566 0.53412 Eigenvalues --- 0.53833 0.54908 0.55957 0.57129 0.57838 Eigenvalues --- 0.60647 0.67194 1.28915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-5.74192565D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.02772741D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 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2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08789 0.00000 0.00000 0.00005 0.00005 -3.08784 D80 0.05477 0.00000 0.00000 0.00005 0.00005 0.05481 D81 0.06411 0.00000 0.00000 0.00005 0.00005 0.06416 D82 -3.07642 0.00000 0.00000 0.00005 0.00005 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.173415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233561 5.343779 7.762168 2 9 0 -0.194404 7.364165 1.412211 3 9 0 2.991352 10.101033 4.849274 4 8 0 2.755380 5.899211 5.089570 5 1 0 1.812179 5.708054 5.018228 6 7 0 4.877956 6.224322 1.533476 7 7 0 4.822032 8.232271 2.564657 8 7 0 4.703350 7.230559 3.463967 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131160 9.169923 15.925981 11 6 0 4.927771 7.576506 1.427355 12 6 0 4.727049 6.045529 2.830290 13 6 0 4.437386 7.514112 4.849487 14 6 0 2.941731 7.292269 5.172580 15 6 0 2.057497 8.057058 4.146132 16 6 0 1.276720 7.346044 3.235935 17 6 0 0.554452 8.056580 2.294857 18 6 0 0.537359 9.448231 2.270978 19 6 0 1.343654 10.155243 3.146609 20 6 0 2.095438 9.442819 4.036930 21 6 0 2.587086 7.820919 6.500031 22 6 0 2.230942 7.104865 7.620927 23 6 0 1.795330 5.502575 9.373655 24 6 0 1.660188 6.847937 9.749143 25 6 0 1.278786 7.323853 11.084019 26 6 0 1.083434 6.438395 12.146906 27 6 0 0.720722 6.909108 13.395005 28 6 0 0.549312 8.281624 13.593531 29 6 0 0.744329 9.176108 12.536717 30 6 0 1.106466 8.695385 11.293527 31 6 0 0.173856 8.771802 14.881153 32 1 0 5.052086 8.090967 0.489010 33 1 0 4.635056 5.108501 3.351014 34 1 0 1.258573 6.267415 3.203865 35 1 0 -0.148954 9.934308 1.583834 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646548 4.628500 9.985831 38 1 0 1.216395 5.374989 12.012080 39 1 0 0.571139 6.221924 14.214388 40 1 0 0.610975 10.236043 12.695243 41 1 0 1.258867 9.376323 10.469653 42 1 0 4.715617 8.544804 5.032927 43 1 0 5.023325 6.850326 5.481709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200268 5.438997 4.154135 4.670013 7 N 6.485190 5.219805 3.473203 4.011160 4.631510 8 N 5.304180 5.311831 3.617961 2.865251 3.618372 9 N 2.598219 7.655191 4.714029 4.189964 4.253678 10 N 9.320896 14.625808 11.546015 11.681501 11.607763 11 C 7.236967 5.126597 4.672525 4.576508 5.108071 12 C 5.570759 5.288710 4.851398 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812637 19 C 6.726478 3.628205 2.370003 4.886908 4.847675 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670659 4.151783 2.852438 2.983368 23 C 1.677543 8.414817 6.560969 4.408220 4.360304 24 C 2.557208 8.556309 6.030203 4.879667 4.868674 25 C 3.983337 9.783444 7.036878 6.335878 6.299931 26 C 4.663357 10.850050 8.385135 7.272696 7.202952 27 C 6.038856 12.026299 9.400726 8.610457 8.532538 28 C 6.743324 12.238439 9.259364 9.102745 9.041787 29 C 6.300862 11.310127 8.062342 8.381072 8.348376 30 C 4.997409 10.055089 6.859813 7.001899 6.985811 31 C 8.165394 13.547304 10.504462 10.525737 10.456957 32 H 8.269822 5.376449 5.224834 5.589616 6.057152 33 H 5.028003 5.671918 5.465522 2.679735 3.332821 34 H 4.752035 2.554217 4.517358 2.435547 1.977695 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408502 9.185855 7.625046 5.178570 5.086251 38 H 4.370052 10.876782 8.763090 7.110867 7.027080 39 H 6.720560 12.875811 10.421625 9.388150 9.293740 40 H 7.134581 11.670609 8.200222 9.014036 8.993449 41 H 4.953979 9.391381 5.925822 6.578385 6.593966 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521340 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033018 16 C 4.138301 3.715542 3.436151 5.578207 12.897516 17 C 4.757054 4.279708 4.388905 6.619118 13.693689 18 C 5.456948 4.463544 4.867933 6.859409 13.674190 19 C 5.526810 4.016914 4.465652 6.151649 12.901871 20 C 4.936437 3.326759 3.467504 5.038746 12.098832 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455289 7.935655 6.809326 2.298158 7.752017 24 C 8.845345 7.970601 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273381 10.441005 9.440590 3.704971 4.818495 27 C 12.587589 11.656240 10.704680 4.844014 3.498975 28 C 12.977464 11.827706 10.998583 5.044046 2.586975 29 C 12.119044 10.814826 10.088300 4.204654 3.500518 30 C 10.751227 9.498056 8.739868 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603863 14.047838 34 H 3.986476 4.119161 3.586334 5.784297 13.122810 35 H 6.247908 5.345058 5.864300 7.791814 14.362513 36 H 6.181413 4.673202 4.143822 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685710 38 H 11.132365 10.508019 9.416593 4.059976 5.615696 39 H 13.392320 12.562954 11.561318 5.803264 3.480441 40 H 12.605002 11.152438 10.535507 4.841792 3.482103 41 H 10.143381 8.746083 8.096197 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875692 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816355 2.384609 18 C 4.846727 5.426299 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444780 10.011474 8.102992 7.267983 8.220782 27 C 12.703123 11.331797 9.338388 8.525723 9.415222 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978223 10.948850 8.688751 7.912517 8.566131 30 C 10.639342 9.578974 7.349563 6.542394 7.238590 31 C 14.318977 13.167666 10.972410 10.203260 10.922438 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495586 3.790406 2.785532 2.174619 35 H 5.599719 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651596 6.784245 38 H 11.430547 9.852897 8.139617 7.309685 8.353089 39 H 13.576574 12.120247 10.213667 9.408487 10.341507 40 H 12.356098 11.481279 9.143643 8.407656 8.940230 41 H 9.922870 9.026757 6.719902 5.935848 6.508855 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973371 4.270905 2.989840 22 C 4.494091 5.664221 6.081245 5.487404 4.281287 23 C 6.429536 7.627064 8.221844 7.786362 6.640499 24 C 6.543472 7.632158 7.996576 7.391341 6.289056 25 C 7.848116 8.849345 9.095735 8.427542 7.403945 26 C 8.959162 9.998060 10.338824 9.741048 8.707607 27 C 10.183650 11.160538 11.411606 10.768242 9.791991 28 C 10.425172 11.300915 11.382501 10.643289 9.750256 29 C 9.494056 10.304614 10.271430 9.460022 8.610633 30 C 8.171566 9.038188 9.071772 8.280079 7.361720 31 C 11.783895 12.612344 12.633535 11.873578 11.033581 32 H 4.727991 4.846750 5.039874 5.007647 4.812173 33 H 4.037111 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285802 8.490906 9.164010 8.798385 7.666067 38 H 8.994966 10.102154 10.580239 10.072914 8.995719 39 H 11.058387 12.059911 12.371550 11.771300 10.783242 40 H 9.913315 10.626442 10.454251 9.577043 8.820386 41 H 7.513257 8.310548 8.230676 7.364841 6.487233 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939827 11.272997 33 H 4.633324 5.291256 6.670198 7.267154 8.716174 34 H 3.878535 4.599702 6.240144 6.583234 7.950679 35 H 6.010102 7.079276 9.170704 8.914648 9.955222 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184178 4.827422 2.704206 2.736313 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232937 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425286 13.664633 13.857842 12.840620 11.518282 33 H 9.578640 10.929133 11.474805 10.773129 9.402137 34 H 8.946390 10.225477 10.606849 9.789130 8.447533 35 H 11.194583 12.223417 12.142972 11.015374 9.868594 36 H 6.234873 7.305223 7.293867 6.206410 4.909554 37 H 2.874554 4.204854 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260654 9.410580 9.524247 8.513315 7.227984 43 H 7.753533 9.007558 9.373743 8.572760 7.247293 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991982 5.008645 3.572866 0.000000 35 H 13.351941 5.625599 7.021260 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511809 5.828155 37 H 6.580270 10.666582 7.292625 6.987963 10.097970 38 H 4.566925 12.444686 9.315166 8.853409 11.462979 39 H 2.665387 14.558785 11.651954 11.032056 13.184508 40 H 2.667073 13.164989 11.392959 10.308038 11.141452 41 H 4.583015 10.754250 8.960356 7.902974 9.013939 42 H 10.847427 4.578904 3.826683 4.525829 6.122991 43 H 10.749836 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201809 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530820 6.313309 4.946017 4.292149 0.000000 41 H 4.103902 4.788132 4.288538 4.944315 2.472272 42 H 2.671265 7.020532 8.426200 10.337877 8.855476 43 H 3.372046 6.051962 7.701629 9.822247 9.108621 41 42 43 41 H 0.000000 42 H 6.496040 0.000000 43 H 6.740282 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825655666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473738060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000047 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1760. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 3338 2673. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2002 739. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001076 -0.000000259 -0.000000538 2 9 -0.000001814 0.000002712 0.000000670 3 9 0.000000903 0.000000021 0.000000372 4 8 -0.000001570 0.000000092 -0.000000584 5 1 -0.000001704 0.000000649 -0.000000336 6 7 -0.000002488 -0.000000362 -0.000001138 7 7 -0.000000931 -0.000000552 -0.000000657 8 7 -0.000001287 -0.000000681 -0.000000847 9 7 0.000000635 -0.000000300 0.000000124 10 7 0.000003692 -0.000000760 0.000001063 11 6 -0.000001672 -0.000000376 -0.000000822 12 6 -0.000002129 -0.000000578 -0.000001190 13 6 -0.000000675 -0.000000873 -0.000000735 14 6 -0.000000685 -0.000000052 -0.000000338 15 6 -0.000000556 0.000000685 0.000000172 16 6 -0.000001257 0.000001393 0.000000229 17 6 -0.000001130 0.000002032 0.000000593 18 6 -0.000000318 0.000002050 0.000000924 19 6 0.000000379 0.000001485 0.000000834 20 6 0.000000209 0.000000646 0.000000451 21 6 0.000000001 -0.000000131 -0.000000045 22 6 -0.000000095 -0.000000204 -0.000000134 23 6 -0.000000487 -0.000000361 -0.000000392 24 6 0.000000448 -0.000000354 -0.000000045 25 6 0.000001105 -0.000000466 0.000000206 26 6 0.000000905 -0.000000586 0.000000055 27 6 0.000001563 -0.000000687 0.000000270 28 6 0.000002448 -0.000000607 0.000000665 29 6 0.000002682 -0.000000478 0.000000794 30 6 0.000002004 -0.000000397 0.000000586 31 6 0.000003147 -0.000000690 0.000000907 32 1 -0.000001663 -0.000000211 -0.000000758 33 1 -0.000002566 -0.000000639 -0.000001341 34 1 -0.000001919 0.000001419 -0.000000039 35 1 -0.000000220 0.000002641 0.000001261 36 1 0.000000693 -0.000000200 0.000000173 37 1 -0.000000830 -0.000000413 -0.000000555 38 1 0.000000217 -0.000000632 -0.000000226 39 1 0.000001405 -0.000000773 0.000000163 40 1 0.000003352 -0.000000433 0.000001102 41 1 0.000002163 -0.000000302 0.000000704 42 1 0.000000000 -0.000001089 -0.000000552 43 1 -0.000000879 -0.000001378 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001150 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 0.000000015 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 60 DE= 1.86D-11 DEPred=-5.17D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00095 0.00330 0.00512 0.00612 0.00976 Eigenvalues --- 0.01171 0.01337 0.01519 0.01627 0.01842 Eigenvalues --- 0.01878 0.01898 0.01979 0.02091 0.02120 Eigenvalues --- 0.02125 0.02154 0.02183 0.02188 0.02224 Eigenvalues --- 0.02226 0.02234 0.02254 0.02258 0.02292 Eigenvalues --- 0.02313 0.02423 0.02481 0.02501 0.02505 Eigenvalues --- 0.02693 0.03597 0.04711 0.05328 0.05521 Eigenvalues --- 0.05736 0.06414 0.06518 0.07277 0.07425 Eigenvalues --- 0.07954 0.08349 0.09150 0.11935 0.12778 Eigenvalues --- 0.14314 0.15781 0.15898 0.15956 0.15986 Eigenvalues --- 0.16004 0.16006 0.16018 0.16066 0.16112 Eigenvalues --- 0.16143 0.16671 0.19813 0.21627 0.22100 Eigenvalues --- 0.22903 0.23003 0.23126 0.23681 0.23828 Eigenvalues --- 0.23915 0.24314 0.24666 0.24925 0.25011 Eigenvalues --- 0.25147 0.25705 0.25858 0.26115 0.26502 Eigenvalues --- 0.28580 0.29131 0.32928 0.33964 0.34772 Eigenvalues --- 0.34927 0.35434 0.35537 0.35778 0.35840 Eigenvalues --- 0.35877 0.35923 0.35955 0.36158 0.36328 Eigenvalues --- 0.36435 0.36495 0.36807 0.38365 0.40833 Eigenvalues --- 0.41222 0.41507 0.42442 0.42681 0.42971 Eigenvalues --- 0.43882 0.45291 0.45797 0.46258 0.46560 Eigenvalues --- 0.46980 0.47157 0.47533 0.47714 0.50018 Eigenvalues --- 0.50268 0.52171 0.52263 0.52567 0.53424 Eigenvalues --- 0.53819 0.54928 0.55944 0.57162 0.57814 Eigenvalues --- 0.60652 0.67180 1.28914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.41223642D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.50156144D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 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0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00005 -0.00005 -3.08789 D80 0.05481 -0.00000 0.00000 -0.00005 -0.00005 0.05477 D81 0.06416 -0.00000 0.00000 -0.00005 -0.00005 0.06410 D82 -3.07637 -0.00000 0.00000 -0.00005 -0.00005 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000032 0.000004 NO Predicted change in Energy=-5.421990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233583 5.343779 7.762173 2 9 0 -0.194414 7.364142 1.412228 3 9 0 2.991343 10.101034 4.849271 4 8 0 2.755398 5.899210 5.089573 5 1 0 1.812199 5.708048 5.018234 6 7 0 4.877954 6.224334 1.533468 7 7 0 4.822020 8.232283 2.564650 8 7 0 4.703352 7.230570 3.463961 9 7 0 1.900431 7.716657 8.766762 10 7 0 -0.131178 9.169927 15.925973 11 6 0 4.927757 7.576519 1.427347 12 6 0 4.727058 6.045540 2.830284 13 6 0 4.437393 7.514122 4.849482 14 6 0 2.941740 7.292270 5.172582 15 6 0 2.057497 8.057052 4.146136 16 6 0 1.276719 7.346032 3.235945 17 6 0 0.554443 8.056563 2.294870 18 6 0 0.537342 9.448214 2.270987 19 6 0 1.343637 10.155231 3.146614 20 6 0 2.095429 9.442813 4.036932 21 6 0 2.587096 7.820919 6.500032 22 6 0 2.230955 7.104865 7.620929 23 6 0 1.795346 5.502574 9.373658 24 6 0 1.660196 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083380 6.438391 12.146892 27 6 0 0.720662 6.909106 13.394989 28 6 0 0.549305 8.281627 13.593526 29 6 0 0.744378 9.176114 12.536726 30 6 0 1.106520 8.695389 11.293538 31 6 0 0.173843 8.771806 14.881147 32 1 0 5.052062 8.090980 0.489001 33 1 0 4.635076 5.108512 3.351009 34 1 0 1.258579 6.267403 3.203876 35 1 0 -0.148977 9.934285 1.583846 36 1 0 2.595202 8.894972 6.619389 37 1 0 1.646572 4.628498 9.985834 38 1 0 1.216295 5.374982 12.012057 39 1 0 0.571034 6.221918 14.214361 40 1 0 0.611066 10.236053 12.695261 41 1 0 1.258965 9.376330 10.469675 42 1 0 4.715619 8.544815 5.032921 43 1 0 5.023338 6.850339 5.481701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092166 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446618 4.551622 0.965017 0.000000 6 N 6.823843 5.200267 5.438994 4.154134 4.670010 7 N 6.485191 5.219804 3.473199 4.011159 4.631508 8 N 5.304184 5.311832 3.617959 2.865251 3.618371 9 N 2.598218 7.655181 4.714030 4.189964 4.253676 10 N 9.320897 14.625786 11.546013 11.681501 11.607760 11 C 7.236969 5.126594 4.672520 4.576506 5.108068 12 C 5.570764 5.288712 4.851397 3.002206 3.660250 13 C 4.248639 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777718 2.479170 17 C 6.330095 1.348810 4.079622 4.160377 3.809749 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670652 4.151783 2.852438 2.983367 23 C 1.677543 8.414805 6.560969 4.408220 4.360301 24 C 2.557209 8.556296 6.030203 4.879667 4.868672 25 C 3.983338 9.783429 7.036878 6.335878 6.299929 26 C 4.663358 10.850013 8.385138 7.272696 7.202940 27 C 6.038857 12.026262 9.400728 8.610457 8.532527 28 C 6.743325 12.238420 9.259362 9.102746 9.041784 29 C 6.300863 11.310129 8.062337 8.381073 8.348380 30 C 4.997409 10.055095 6.859808 7.001899 6.985817 31 C 8.165395 13.547283 10.504460 10.525737 10.456953 32 H 8.269822 5.376444 5.224828 5.589614 6.057147 33 H 5.028010 5.671923 5.465522 2.679739 3.332824 34 H 4.752029 2.554217 4.517359 2.435546 1.977692 35 H 8.057360 2.576267 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185842 7.625047 5.178569 5.086248 38 H 4.370053 10.876729 8.763097 7.110867 7.027062 39 H 6.720561 12.875760 10.421629 9.388149 9.293725 40 H 7.134582 11.670625 8.200214 9.014036 8.993459 41 H 4.953980 9.391408 5.925813 6.578386 6.593980 42 H 4.884255 6.213842 2.329951 3.293160 4.059226 43 H 3.905510 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521343 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784115 14.312977 13 C 3.585191 2.425727 1.439029 4.671432 12.095544 14 C 4.258234 3.349684 2.454887 3.765974 11.340363 15 C 4.259092 3.189733 2.854643 4.635808 12.033010 16 C 4.138300 3.715540 3.436152 5.578200 12.897502 17 C 4.757052 4.279705 4.388905 6.619109 13.693671 18 C 5.456944 4.463540 4.867933 6.859401 13.674172 19 C 5.526806 4.016910 4.465651 6.151644 12.901857 20 C 4.936434 3.326755 3.467503 5.038742 12.098823 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935658 6.809331 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273392 10.441018 9.440606 3.704972 4.818494 27 C 12.587599 11.656251 10.704694 4.844015 3.498975 28 C 12.977467 11.827707 10.998588 5.044045 2.586975 29 C 12.119040 10.814818 10.088294 4.204652 3.500519 30 C 10.751222 9.498047 8.739861 2.823616 4.818354 31 C 14.379805 13.175460 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146509 3.226647 2.126159 6.603869 14.047846 34 H 3.986476 4.119160 3.586335 5.784290 13.122797 35 H 6.247904 5.345054 5.864300 7.791805 14.362491 36 H 6.181411 4.673199 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658297 3.329761 7.685715 38 H 11.132383 10.508041 9.416620 4.059979 5.615695 39 H 13.392334 12.562971 11.561339 5.803265 3.480441 40 H 12.604993 11.152422 10.535494 4.841789 3.482104 41 H 10.143370 8.746064 8.096180 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000195 3.234113 2.078038 4.614616 11.875704 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982602 3.592242 2.540350 1.555753 0.000000 16 C 4.080960 3.709539 3.552691 2.554554 1.394135 17 C 4.484297 4.662789 4.679486 3.816354 2.384609 18 C 4.846722 5.426299 5.059619 4.341483 2.786105 19 C 4.738307 5.332651 4.409824 3.854222 2.431254 20 C 4.279611 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771680 5.504814 3.566059 2.556314 3.607067 23 C 8.789602 7.190653 5.612032 4.708107 5.824179 24 C 8.969955 7.610526 5.671271 4.773333 5.745738 25 C 10.326186 9.035971 6.991597 6.140968 7.019842 26 C 11.444790 10.011489 8.103012 7.267986 8.220770 27 C 12.703131 11.331811 9.338406 8.525725 9.415210 28 C 12.949284 11.760149 9.600240 8.809931 9.569653 29 C 11.978216 10.948847 8.688745 7.912515 8.566130 30 C 10.639335 9.578970 7.349556 6.542391 7.238590 31 C 14.318978 13.167672 10.972417 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198781 4.726860 33 H 3.142801 1.075935 2.841031 3.309730 3.996252 34 H 4.281671 3.495589 3.790407 2.785532 2.174619 35 H 5.599713 6.360162 6.128325 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918289 6.519020 5.651596 6.784240 38 H 11.430564 9.852921 8.139648 7.309691 8.353073 39 H 13.576587 12.120267 10.213692 9.408490 10.341492 40 H 12.356085 11.481270 9.143628 8.407652 8.940232 41 H 9.922855 9.026745 6.719881 5.935843 6.508862 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494086 5.664215 6.081240 5.487400 4.281285 23 C 6.429528 7.627054 8.221835 7.786356 6.640495 24 C 6.543463 7.632147 7.996566 7.391334 6.289052 25 C 7.848105 8.849332 9.095723 8.427533 7.403940 26 C 8.959139 9.998030 10.338795 9.741029 8.707597 27 C 10.183628 11.160508 11.411577 10.768223 9.791980 28 C 10.425160 11.300900 11.382485 10.643277 9.750248 29 C 9.494057 10.304615 10.271431 9.460020 8.610630 30 C 8.171569 9.038192 9.071776 8.280081 7.361719 31 C 11.783883 12.612327 12.633518 11.873565 11.033573 32 H 4.727987 4.846743 5.039866 5.007639 4.812166 33 H 4.037115 5.143734 6.065548 6.028659 5.070154 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285793 8.490896 9.164001 8.798380 7.666064 38 H 8.994934 10.102112 10.580200 10.072889 8.995707 39 H 11.058357 12.059871 12.371512 11.771275 10.783228 40 H 9.913323 10.626454 10.454263 9.577049 8.820387 41 H 7.513273 8.310570 8.230697 7.364854 6.487239 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678730 4.211372 32 H 6.502421 7.732752 9.810360 9.939827 11.272997 33 H 4.633327 5.291261 6.670206 7.267162 8.716182 34 H 3.878533 4.599697 6.240136 6.583225 7.950669 35 H 6.010100 7.079270 9.170694 8.914637 9.955207 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827426 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051877 5.870074 7.065291 43 H 2.813237 3.526824 5.232947 5.433397 6.755134 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664639 13.857841 12.840612 11.518273 33 H 9.578658 10.929149 11.474814 10.773129 9.402136 34 H 8.946366 10.225454 10.606838 9.789131 8.447536 35 H 11.194549 12.223382 12.142953 11.015375 9.868599 36 H 6.234877 7.305225 7.293866 6.206405 4.909550 37 H 2.874555 4.204856 5.250218 5.291674 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260676 9.410600 9.524253 8.513306 7.227973 43 H 7.753564 9.007586 9.373755 8.572754 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894433 4.154526 0.000000 34 H 11.991970 5.008642 3.572871 0.000000 35 H 13.351920 5.625590 7.021262 4.248734 0.000000 36 H 8.610156 6.653136 5.401914 4.511807 5.828154 37 H 6.580274 10.666582 7.292632 6.987954 10.097959 38 H 4.566924 12.444700 9.315193 8.853375 11.462932 39 H 2.665387 14.558795 11.651976 11.032025 13.184461 40 H 2.667073 13.164975 11.392953 10.308048 11.141466 41 H 4.583015 10.754234 8.960346 7.902991 9.013965 42 H 10.847433 4.578905 3.826683 4.525830 6.122993 43 H 10.749847 5.144615 2.779309 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585787 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103893 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426236 10.337905 8.855455 43 H 3.372047 6.051970 7.701676 9.822286 9.108604 41 42 43 41 H 0.000000 42 H 6.496011 0.000000 43 H 6.740254 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828223209 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476305559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000048 -0.000026 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2140 409. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2124 386. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001098 -0.000000180 -0.000000576 2 9 -0.000001809 0.000002699 0.000000637 3 9 0.000000808 -0.000000098 0.000000271 4 8 -0.000001513 0.000000047 -0.000000575 5 1 -0.000001734 0.000000670 -0.000000318 6 7 -0.000002328 -0.000000321 -0.000001234 7 7 -0.000000992 -0.000000571 -0.000000640 8 7 -0.000001193 -0.000000782 -0.000000958 9 7 0.000000659 -0.000000233 0.000000068 10 7 0.000003720 -0.000000762 0.000001059 11 6 -0.000001714 -0.000000355 -0.000000875 12 6 -0.000002303 -0.000000507 -0.000000989 13 6 -0.000000689 -0.000000867 -0.000000615 14 6 -0.000000782 -0.000000061 -0.000000238 15 6 -0.000000526 0.000000719 0.000000145 16 6 -0.000001277 0.000001411 0.000000165 17 6 -0.000001124 0.000002139 0.000000637 18 6 -0.000000294 0.000002019 0.000000937 19 6 0.000000371 0.000001277 0.000000865 20 6 0.000000339 0.000000853 0.000000528 21 6 0.000000060 -0.000000194 -0.000000215 22 6 -0.000000039 -0.000000269 -0.000000096 23 6 -0.000000492 -0.000000385 -0.000000415 24 6 0.000000366 -0.000000386 0.000000080 25 6 0.000001139 -0.000000411 0.000000179 26 6 0.000000911 -0.000000591 0.000000060 27 6 0.000001584 -0.000000618 0.000000287 28 6 0.000002484 -0.000000652 0.000000596 29 6 0.000002641 -0.000000490 0.000000846 30 6 0.000002002 -0.000000438 0.000000565 31 6 0.000003092 -0.000000674 0.000000928 32 1 -0.000001647 -0.000000217 -0.000000779 33 1 -0.000002592 -0.000000649 -0.000001338 34 1 -0.000001943 0.000001411 -0.000000042 35 1 -0.000000238 0.000002658 0.000001255 36 1 0.000000684 -0.000000158 0.000000199 37 1 -0.000000836 -0.000000434 -0.000000520 38 1 0.000000249 -0.000000658 -0.000000249 39 1 0.000001417 -0.000000779 0.000000171 40 1 0.000003342 -0.000000437 0.000001098 41 1 0.000002144 -0.000000291 0.000000692 42 1 0.000000006 -0.000001059 -0.000000555 43 1 -0.000000855 -0.000001373 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003720 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000030 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 61 DE= 3.96D-11 DEPred=-5.42D-12 R=-7.30D+00 Trust test=-7.30D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00094 0.00344 0.00519 0.00614 0.00967 Eigenvalues --- 0.01172 0.01338 0.01518 0.01627 0.01842 Eigenvalues --- 0.01876 0.01890 0.01988 0.02085 0.02119 Eigenvalues --- 0.02126 0.02150 0.02183 0.02189 0.02223 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02293 Eigenvalues --- 0.02305 0.02418 0.02482 0.02496 0.02506 Eigenvalues --- 0.02693 0.03595 0.04707 0.05340 0.05518 Eigenvalues --- 0.05738 0.06426 0.06547 0.07287 0.07414 Eigenvalues --- 0.07954 0.08346 0.09143 0.11921 0.12771 Eigenvalues --- 0.14237 0.15782 0.15899 0.15958 0.15983 Eigenvalues --- 0.16004 0.16006 0.16017 0.16065 0.16108 Eigenvalues --- 0.16143 0.16677 0.19846 0.21566 0.22090 Eigenvalues --- 0.22892 0.23004 0.23127 0.23694 0.23831 Eigenvalues --- 0.23916 0.24311 0.24673 0.24920 0.25005 Eigenvalues --- 0.25158 0.25692 0.25859 0.26117 0.26507 Eigenvalues --- 0.28580 0.29141 0.32923 0.33918 0.34760 Eigenvalues --- 0.34931 0.35442 0.35536 0.35777 0.35841 Eigenvalues --- 0.35877 0.35923 0.35955 0.36159 0.36330 Eigenvalues --- 0.36435 0.36498 0.36818 0.38381 0.40833 Eigenvalues --- 0.41208 0.41524 0.42430 0.42685 0.42971 Eigenvalues --- 0.43861 0.45279 0.45813 0.46262 0.46547 Eigenvalues --- 0.46982 0.47158 0.47545 0.47704 0.50018 Eigenvalues --- 0.50279 0.52134 0.52276 0.52569 0.53401 Eigenvalues --- 0.53837 0.54903 0.55981 0.57172 0.57855 Eigenvalues --- 0.60666 0.67190 1.28912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.12058358D-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= 9.36016788D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08789 0.00000 0.00000 0.00006 0.00006 -3.08783 D80 0.05477 0.00000 0.00000 0.00006 0.00006 0.05482 D81 0.06410 0.00000 0.00000 0.00006 0.00006 0.06417 D82 -3.07642 0.00000 0.00000 0.00006 0.00006 -3.07636 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000038 0.000004 NO Predicted change in Energy=-8.269588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233557 5.343779 7.762168 2 9 0 -0.194402 7.364169 1.412208 3 9 0 2.991354 10.101033 4.849275 4 8 0 2.755376 5.899211 5.089570 5 1 0 1.812176 5.708055 5.018227 6 7 0 4.877955 6.224320 1.533477 7 7 0 4.822033 8.232268 2.564658 8 7 0 4.703350 7.230556 3.463968 9 7 0 1.900422 7.716658 8.766761 10 7 0 -0.131157 9.169922 15.925982 11 6 0 4.927772 7.576504 1.427356 12 6 0 4.727048 6.045526 2.830291 13 6 0 4.437385 7.514110 4.849488 14 6 0 2.941729 7.292269 5.172580 15 6 0 2.057497 8.057059 4.146131 16 6 0 1.276720 7.346046 3.235934 17 6 0 0.554454 8.056584 2.294855 18 6 0 0.537363 9.448235 2.270976 19 6 0 1.343658 10.155245 3.146608 20 6 0 2.095440 9.442820 4.036930 21 6 0 2.587084 7.820918 6.500031 22 6 0 2.230940 7.104865 7.620926 23 6 0 1.795327 5.502575 9.373655 24 6 0 1.660186 6.847937 9.749143 25 6 0 1.278786 7.323853 11.084019 26 6 0 1.083445 6.438395 12.146909 27 6 0 0.720733 6.909108 13.395008 28 6 0 0.549313 8.281624 13.593531 29 6 0 0.744319 9.176107 12.536715 30 6 0 1.106455 8.695384 11.293525 31 6 0 0.173858 8.771801 14.881154 32 1 0 5.052089 8.090965 0.489012 33 1 0 4.635052 5.108499 3.351015 34 1 0 1.258572 6.267417 3.203863 35 1 0 -0.148949 9.934312 1.583831 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646544 4.628500 9.985830 38 1 0 1.216414 5.374991 12.012085 39 1 0 0.571159 6.221925 14.214393 40 1 0 0.610957 10.236041 12.695239 41 1 0 1.258848 9.376321 10.469649 42 1 0 4.715617 8.544802 5.032929 43 1 0 5.023322 6.850323 5.481710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200267 5.438998 4.154135 4.670012 7 N 6.485189 5.219805 3.473204 4.011160 4.631510 8 N 5.304180 5.311830 3.617961 2.865250 3.618372 9 N 2.598219 7.655193 4.714029 4.189964 4.253679 10 N 9.320896 14.625812 11.546015 11.681501 11.607764 11 C 7.236967 5.126596 4.672526 4.576508 5.108071 12 C 5.570759 5.288709 4.851399 3.002205 3.660249 13 C 4.248634 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330103 1.348810 4.079622 4.160378 3.809751 18 C 7.062352 2.369872 3.618818 5.045753 4.812637 19 C 6.726478 3.628205 2.370003 4.886908 4.847675 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670660 4.151783 2.852438 2.983369 23 C 1.677543 8.414819 6.560969 4.408220 4.360305 24 C 2.557208 8.556312 6.030203 4.879667 4.868675 25 C 3.983337 9.783447 7.036878 6.335878 6.299932 26 C 4.663357 10.850057 8.385135 7.272696 7.202954 27 C 6.038856 12.026306 9.400726 8.610457 8.532540 28 C 6.743323 12.238442 9.259364 9.102745 9.041788 29 C 6.300862 11.310126 8.062343 8.381072 8.348375 30 C 4.997409 10.055087 6.859814 7.001899 6.985810 31 C 8.165394 13.547308 10.504462 10.525737 10.456958 32 H 8.269822 5.376448 5.224835 5.589616 6.057151 33 H 5.028002 5.671918 5.465522 2.679735 3.332821 34 H 4.752036 2.554217 4.517358 2.435547 1.977695 35 H 8.057368 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408503 9.185857 7.625046 5.178570 5.086252 38 H 4.370051 10.876792 8.763089 7.110867 7.027084 39 H 6.720560 12.875820 10.421625 9.388150 9.293743 40 H 7.134581 11.670606 8.200223 9.014036 8.993448 41 H 4.953979 9.391375 5.925823 6.578385 6.593963 42 H 4.884251 6.213839 2.329951 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506864 7.582463 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784111 14.312971 13 C 3.585191 2.425727 1.439029 4.671427 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033020 16 C 4.138300 3.715541 3.436150 5.578208 12.897518 17 C 4.757053 4.279707 4.388904 6.619119 13.693692 18 C 5.456947 4.463543 4.867933 6.859410 13.674194 19 C 5.526810 4.016914 4.465652 6.151651 12.901873 20 C 4.936438 3.326760 3.467505 5.038746 12.098833 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838275 1.340324 8.877945 23 C 8.455289 7.935654 6.809325 2.298158 7.752017 24 C 8.845344 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273379 10.441003 9.440587 3.704971 4.818495 27 C 12.587587 11.656238 10.704677 4.844014 3.498975 28 C 12.977464 11.827705 10.998582 5.044046 2.586975 29 C 12.119045 10.814828 10.088301 4.204654 3.500518 30 C 10.751228 9.498058 8.739870 2.823619 4.818354 31 C 14.379801 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603863 14.047836 34 H 3.986475 4.119160 3.586333 5.784298 13.122812 35 H 6.247907 5.345057 5.864300 7.791816 14.362518 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188631 8.839948 7.658293 3.329761 7.685710 38 H 11.132362 10.508015 9.416589 4.059975 5.615696 39 H 13.392317 12.562951 11.561314 5.803264 3.480441 40 H 12.605004 11.152441 10.535510 4.841792 3.482103 41 H 10.143384 8.746086 8.096201 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614608 11.875690 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709536 3.552690 2.554554 1.394135 17 C 4.484300 4.662787 4.679485 3.816354 2.384609 18 C 4.846727 5.426298 5.059618 4.341483 2.786105 19 C 4.738313 5.332651 4.409823 3.854222 2.431254 20 C 4.279617 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424267 22 C 6.771681 5.504811 3.566055 2.556314 3.607071 23 C 8.789599 7.190646 5.612025 4.708107 5.824185 24 C 8.969953 7.610520 5.671264 4.773333 5.745744 25 C 10.326184 9.035965 6.991590 6.140968 7.019849 26 C 11.444778 10.011471 8.102989 7.267983 8.220784 27 C 12.703121 11.331795 9.338385 8.525723 9.415224 28 C 12.949283 11.760142 9.600233 8.809932 9.569662 29 C 11.978224 10.948851 8.688753 7.912517 8.566131 30 C 10.639344 9.578975 7.349565 6.542394 7.238589 31 C 14.318977 13.167665 10.972410 10.203261 10.922439 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281672 3.495585 3.790406 2.785532 2.174619 35 H 5.599718 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628326 7.918283 6.519015 5.651597 6.784246 38 H 11.430543 9.852893 8.139611 7.309684 8.353091 39 H 13.576571 12.120244 10.213662 9.408487 10.341510 40 H 12.356100 11.481281 9.143647 8.407656 8.940229 41 H 9.922873 9.026760 6.719906 5.935849 6.508854 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494092 5.664222 6.081246 5.487404 4.281287 23 C 6.429538 7.627065 8.221846 7.786363 6.640499 24 C 6.543474 7.632160 7.996578 7.391342 6.289057 25 C 7.848117 8.849348 9.095738 8.427543 7.403946 26 C 8.959166 9.998066 10.338829 9.741052 8.707609 27 C 10.183654 11.160543 11.411611 10.768246 9.791993 28 C 10.425174 11.300918 11.382504 10.643291 9.750257 29 C 9.494056 10.304614 10.271430 9.460022 8.610633 30 C 8.171565 9.038187 9.071771 8.280079 7.361720 31 C 11.783897 12.612347 12.633538 11.873580 11.033582 32 H 4.727991 4.846749 5.039874 5.007647 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854803 4.842465 3.900620 2.686817 37 H 7.285803 8.490908 9.164012 8.798387 7.666068 38 H 8.994972 10.102162 10.580247 10.072919 8.995722 39 H 11.058392 12.059919 12.371558 11.771305 10.783244 40 H 9.913313 10.626439 10.454249 9.577042 8.820386 41 H 7.513253 8.310543 8.230671 7.364838 6.487232 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250743 2.783363 29 C 6.455531 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939826 11.272997 33 H 4.633324 5.291255 6.670197 7.267153 8.716173 34 H 3.878535 4.599703 6.240146 6.583235 7.950681 35 H 6.010102 7.079277 9.170706 8.914651 9.955225 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704206 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178775 5.902657 4.610815 3.394535 41 H 4.465575 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051871 5.870067 7.065283 43 H 2.813235 3.526817 5.232936 5.433385 6.755121 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425284 13.664632 13.857842 12.840622 11.518283 33 H 9.578637 10.929130 11.474804 10.773130 9.402138 34 H 8.946394 10.225481 10.606851 9.789129 8.447531 35 H 11.194590 12.223424 12.142975 11.015374 9.868593 36 H 6.234872 7.305223 7.293867 6.206411 4.909555 37 H 2.874554 4.204853 5.250213 5.291668 4.305961 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260650 9.410577 9.524247 8.513317 7.227986 43 H 7.753528 9.007553 9.373742 8.572762 7.247295 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894423 4.154526 0.000000 34 H 11.991984 5.008644 3.572865 0.000000 35 H 13.351945 5.625598 7.021259 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511809 5.828156 37 H 6.580269 10.666582 7.292624 6.987965 10.097972 38 H 4.566925 12.444683 9.315162 8.853416 11.462988 39 H 2.665387 14.558782 11.651950 11.032062 13.184517 40 H 2.667073 13.164991 11.392961 10.308036 11.141449 41 H 4.583015 10.754252 8.960358 7.902970 9.013934 42 H 10.847426 4.578904 3.826683 4.525828 6.122991 43 H 10.749834 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585778 2.201810 0.000000 39 H 8.302169 4.645019 2.446184 0.000000 40 H 6.530822 6.313307 4.946017 4.292149 0.000000 41 H 4.103904 4.788131 4.288538 4.944315 2.472273 42 H 2.671266 7.020532 8.426194 10.337872 8.855480 43 H 3.372046 6.051961 7.701620 9.822241 9.108626 41 42 43 41 H 0.000000 42 H 6.496046 0.000000 43 H 6.740288 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355789 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825392282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473474672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1893 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2876 225. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001077 -0.000000254 -0.000000536 2 9 -0.000001813 0.000002710 0.000000666 3 9 0.000000908 0.000000018 0.000000378 4 8 -0.000001564 0.000000088 -0.000000589 5 1 -0.000001712 0.000000648 -0.000000330 6 7 -0.000002471 -0.000000359 -0.000001151 7 7 -0.000000941 -0.000000550 -0.000000650 8 7 -0.000001277 -0.000000685 -0.000000866 9 7 0.000000636 -0.000000296 0.000000119 10 7 0.000003694 -0.000000762 0.000001056 11 6 -0.000001676 -0.000000382 -0.000000818 12 6 -0.000002146 -0.000000566 -0.000001174 13 6 -0.000000678 -0.000000871 -0.000000727 14 6 -0.000000692 -0.000000042 -0.000000334 15 6 -0.000000541 0.000000662 0.000000189 16 6 -0.000001255 0.000001395 0.000000225 17 6 -0.000001132 0.000002041 0.000000595 18 6 -0.000000323 0.000002033 0.000000920 19 6 0.000000369 0.000001509 0.000000825 20 6 0.000000216 0.000000639 0.000000457 21 6 0.000000003 -0.000000129 -0.000000066 22 6 -0.000000099 -0.000000215 -0.000000119 23 6 -0.000000477 -0.000000366 -0.000000408 24 6 0.000000450 -0.000000351 -0.000000034 25 6 0.000001102 -0.000000458 0.000000199 26 6 0.000000903 -0.000000588 0.000000056 27 6 0.000001559 -0.000000682 0.000000270 28 6 0.000002452 -0.000000614 0.000000659 29 6 0.000002686 -0.000000478 0.000000798 30 6 0.000002007 -0.000000402 0.000000580 31 6 0.000003142 -0.000000685 0.000000922 32 1 -0.000001663 -0.000000212 -0.000000760 33 1 -0.000002568 -0.000000642 -0.000001341 34 1 -0.000001922 0.000001417 -0.000000039 35 1 -0.000000223 0.000002642 0.000001261 36 1 0.000000690 -0.000000196 0.000000176 37 1 -0.000000832 -0.000000414 -0.000000557 38 1 0.000000214 -0.000000633 -0.000000226 39 1 0.000001403 -0.000000774 0.000000164 40 1 0.000003354 -0.000000431 0.000001103 41 1 0.000002166 -0.000000300 0.000000704 42 1 0.000000003 -0.000001085 -0.000000552 43 1 -0.000000875 -0.000001379 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000018 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 62 DE= 2.68D-11 DEPred=-8.27D-12 R=-3.24D+00 Trust test=-3.24D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00098 0.00328 0.00511 0.00613 0.00973 Eigenvalues --- 0.01171 0.01335 0.01518 0.01627 0.01842 Eigenvalues --- 0.01877 0.01898 0.01980 0.02092 0.02120 Eigenvalues --- 0.02125 0.02154 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02234 0.02254 0.02258 0.02292 Eigenvalues --- 0.02319 0.02430 0.02481 0.02502 0.02507 Eigenvalues --- 0.02696 0.03598 0.04712 0.05324 0.05522 Eigenvalues --- 0.05727 0.06418 0.06516 0.07274 0.07425 Eigenvalues --- 0.07952 0.08349 0.09150 0.11938 0.12779 Eigenvalues --- 0.14318 0.15780 0.15894 0.15956 0.15987 Eigenvalues --- 0.16004 0.16006 0.16018 0.16066 0.16113 Eigenvalues --- 0.16144 0.16678 0.19816 0.21619 0.22100 Eigenvalues --- 0.22902 0.23003 0.23128 0.23678 0.23828 Eigenvalues --- 0.23912 0.24311 0.24670 0.24927 0.25009 Eigenvalues --- 0.25151 0.25710 0.25859 0.26130 0.26524 Eigenvalues --- 0.28590 0.29162 0.32931 0.33966 0.34775 Eigenvalues --- 0.34927 0.35430 0.35538 0.35777 0.35841 Eigenvalues --- 0.35878 0.35924 0.35955 0.36159 0.36329 Eigenvalues --- 0.36437 0.36500 0.36811 0.38346 0.40840 Eigenvalues --- 0.41227 0.41499 0.42444 0.42687 0.42972 Eigenvalues --- 0.43879 0.45262 0.45788 0.46258 0.46531 Eigenvalues --- 0.46977 0.47163 0.47536 0.47691 0.50038 Eigenvalues --- 0.50280 0.52168 0.52262 0.52569 0.53415 Eigenvalues --- 0.53819 0.54925 0.55959 0.57208 0.57811 Eigenvalues --- 0.60666 0.67137 1.28913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.57720489D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.75924942D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 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2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 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0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00001 -0.00001 -0.00115 D79 -3.08783 -0.00000 0.00000 -0.00006 -0.00006 -3.08790 D80 0.05482 -0.00000 0.00000 -0.00006 -0.00006 0.05476 D81 0.06417 -0.00000 0.00000 -0.00007 -0.00007 0.06410 D82 -3.07636 -0.00000 0.00000 -0.00006 -0.00006 -3.07643 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.313970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233585 5.343779 7.762173 2 9 0 -0.194415 7.364139 1.412231 3 9 0 2.991343 10.101035 4.849271 4 8 0 2.755400 5.899210 5.089574 5 1 0 1.812201 5.708047 5.018234 6 7 0 4.877952 6.224335 1.533467 7 7 0 4.822018 8.232284 2.564648 8 7 0 4.703353 7.230571 3.463960 9 7 0 1.900432 7.716657 8.766762 10 7 0 -0.131180 9.169928 15.925972 11 6 0 4.927754 7.576520 1.427346 12 6 0 4.727059 6.045541 2.830283 13 6 0 4.437394 7.514123 4.849481 14 6 0 2.941742 7.292270 5.172582 15 6 0 2.057497 8.057051 4.146137 16 6 0 1.276719 7.346030 3.235946 17 6 0 0.554442 8.056561 2.294871 18 6 0 0.537341 9.448212 2.270989 19 6 0 1.343636 10.155230 3.146614 20 6 0 2.095429 9.442813 4.036933 21 6 0 2.587097 7.820919 6.500033 22 6 0 2.230956 7.104865 7.620929 23 6 0 1.795348 5.502574 9.373658 24 6 0 1.660197 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083374 6.438391 12.146891 27 6 0 0.720656 6.909105 13.394987 28 6 0 0.549304 8.281627 13.593526 29 6 0 0.744383 9.176115 12.536727 30 6 0 1.106525 8.695390 11.293539 31 6 0 0.173841 8.771806 14.881146 32 1 0 5.052057 8.090982 0.489000 33 1 0 4.635078 5.108513 3.351008 34 1 0 1.258580 6.267401 3.203878 35 1 0 -0.148979 9.934282 1.583847 36 1 0 2.595203 8.894972 6.619389 37 1 0 1.646574 4.628498 9.985835 38 1 0 1.216285 5.374981 12.012055 39 1 0 0.571023 6.221918 14.214359 40 1 0 0.611074 10.236054 12.695263 41 1 0 1.258974 9.376331 10.469677 42 1 0 4.715619 8.544816 5.032920 43 1 0 5.023340 6.850340 5.481699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092165 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799903 4.446618 4.551622 0.965017 0.000000 6 N 6.823843 5.200266 5.438993 4.154134 4.670009 7 N 6.485192 5.219803 3.473198 4.011158 4.631507 8 N 5.304185 5.311832 3.617959 2.865251 3.618371 9 N 2.598218 7.655180 4.714030 4.189964 4.253676 10 N 9.320898 14.625784 11.546012 11.681501 11.607760 11 C 7.236969 5.126593 4.672519 4.576506 5.108066 12 C 5.570765 5.288712 4.851397 3.002207 3.660249 13 C 4.248640 5.769822 2.963643 2.344076 3.190929 14 C 3.317241 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040965 2.343182 3.623920 2.777718 2.479169 17 C 6.330095 1.348810 4.079622 4.160377 3.809748 18 C 7.062345 2.369872 3.618818 5.045753 4.812635 19 C 6.726474 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816458 2.843827 2.389704 2.694516 22 C 1.766743 6.670651 4.151784 2.852438 2.983367 23 C 1.677543 8.414803 6.560970 4.408220 4.360301 24 C 2.557209 8.556294 6.030203 4.879667 4.868672 25 C 3.983338 9.783426 7.036878 6.335878 6.299928 26 C 4.663358 10.850008 8.385139 7.272696 7.202939 27 C 6.038857 12.026257 9.400728 8.610457 8.532526 28 C 6.743325 12.238417 9.259362 9.102746 9.041784 29 C 6.300863 11.310128 8.062337 8.381073 8.348381 30 C 4.997409 10.055094 6.859808 7.001899 6.985818 31 C 8.165396 13.547281 10.504460 10.525737 10.456953 32 H 8.269822 5.376442 5.224827 5.589613 6.057145 33 H 5.028011 5.671923 5.465522 2.679739 3.332824 34 H 4.752028 2.554217 4.517359 2.435546 1.977691 35 H 8.057360 2.576267 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408501 9.185840 7.625047 5.178569 5.086248 38 H 4.370053 10.876723 8.763098 7.110868 7.027061 39 H 6.720561 12.875754 10.421629 9.388149 9.293724 40 H 7.134582 11.670626 8.200213 9.014036 8.993460 41 H 4.953980 9.391410 5.925813 6.578386 6.593982 42 H 4.884256 6.213842 2.329951 3.293160 4.059226 43 H 3.905511 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521344 14.280697 13.506871 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784116 14.312978 13 C 3.585190 2.425727 1.439029 4.671433 12.095545 14 C 4.258233 3.349684 2.454887 3.765974 11.340363 15 C 4.259091 3.189732 2.854643 4.635808 12.033009 16 C 4.138299 3.715539 3.436152 5.578199 12.897501 17 C 4.757050 4.279704 4.388905 6.619108 13.693669 18 C 5.456943 4.463539 4.867932 6.859400 13.674170 19 C 5.526805 4.016908 4.465651 6.151644 12.901856 20 C 4.936433 3.326754 3.467503 5.038742 12.098822 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838279 1.340324 8.877945 23 C 8.455293 7.935658 6.809332 2.298158 7.752019 24 C 8.845348 7.970603 6.993622 1.333216 6.837680 25 C 10.265279 9.271429 8.354737 2.431134 5.370337 26 C 11.273393 10.441019 9.440608 3.704972 4.818494 27 C 12.587600 11.656252 10.704696 4.844015 3.498975 28 C 12.977468 11.827708 10.998589 5.044045 2.586975 29 C 12.119039 10.814817 10.088294 4.204652 3.500519 30 C 10.751222 9.498047 8.739861 2.823616 4.818354 31 C 14.379805 13.175460 12.379177 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226648 2.126159 6.603870 14.047847 34 H 3.986475 4.119159 3.586335 5.784289 13.122796 35 H 6.247903 5.345053 5.864299 7.791804 14.362489 36 H 6.181411 4.673198 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658298 3.329761 7.685715 38 H 11.132385 10.508044 9.416623 4.059979 5.615695 39 H 13.392336 12.562973 11.561341 5.803265 3.480441 40 H 12.604991 11.152421 10.535493 4.841789 3.482104 41 H 10.143368 8.746062 8.096178 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748969 11.939045 43 H 4.000195 3.234113 2.078038 4.614618 11.875706 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248745 3.198133 1.546153 0.000000 15 C 3.982601 3.592242 2.540350 1.555754 0.000000 16 C 4.080958 3.709539 3.552691 2.554554 1.394135 17 C 4.484295 4.662788 4.679486 3.816354 2.384609 18 C 4.846720 5.426298 5.059619 4.341483 2.786105 19 C 4.738305 5.332650 4.409824 3.854222 2.431254 20 C 4.279610 4.463511 3.140841 2.575030 1.390575 21 C 5.592008 4.604179 2.498408 1.472198 2.424265 22 C 6.771680 5.504815 3.566060 2.556314 3.607066 23 C 8.789602 7.190654 5.612033 4.708107 5.824179 24 C 8.969955 7.610527 5.671272 4.773333 5.745737 25 C 10.326186 9.035972 6.991598 6.140968 7.019841 26 C 11.444791 10.011491 8.103014 7.267986 8.220769 27 C 12.703132 11.331813 9.338408 8.525725 9.415209 28 C 12.949284 11.760150 9.600241 8.809931 9.569652 29 C 11.978215 10.948847 8.688745 7.912514 8.566129 30 C 10.639334 9.578970 7.349555 6.542391 7.238590 31 C 14.318978 13.167673 10.972418 10.203260 10.922429 32 H 1.077318 3.125869 4.441213 5.198780 4.726859 33 H 3.142801 1.075935 2.841031 3.309730 3.996253 34 H 4.281670 3.495589 3.790407 2.785532 2.174619 35 H 5.599711 6.360162 6.128324 5.423265 3.867540 36 H 5.842638 5.198210 2.903960 2.186777 2.666123 37 H 9.628328 7.918290 6.519021 5.651596 6.784239 38 H 11.430566 9.852924 8.139652 7.309691 8.353072 39 H 13.576589 12.120269 10.213695 9.408490 10.341490 40 H 12.356083 11.481269 9.143627 8.407651 8.940232 41 H 9.922853 9.026744 6.719879 5.935843 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494085 5.664214 6.081239 5.487400 4.281284 23 C 6.429527 7.627052 8.221834 7.786356 6.640495 24 C 6.543462 7.632146 7.996565 7.391333 6.289052 25 C 7.848104 8.849331 9.095721 8.427532 7.403939 26 C 8.959136 9.998026 10.338792 9.741027 8.707596 27 C 10.183625 11.160504 11.411574 10.768221 9.791979 28 C 10.425158 11.300897 11.382483 10.643276 9.750248 29 C 9.494056 10.304615 10.271430 9.460020 8.610630 30 C 8.171569 9.038192 9.071776 8.280081 7.361719 31 C 11.783881 12.612325 12.633516 11.873564 11.033572 32 H 4.727985 4.846741 5.039863 5.007637 4.812164 33 H 4.037115 5.143735 6.065549 6.028659 5.070155 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947822 4.854801 4.842464 3.900620 2.686817 37 H 7.285792 8.490894 9.164000 8.798379 7.666063 38 H 8.994930 10.102107 10.580196 10.072886 8.995706 39 H 11.058353 12.059866 12.371508 11.771272 10.783227 40 H 9.913323 10.626455 10.454263 9.577049 8.820386 41 H 7.513274 8.310572 8.230699 7.364856 6.487239 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455527 5.537602 4.960285 3.745630 2.413882 30 C 5.092592 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678730 4.211372 32 H 6.502421 7.732752 9.810360 9.939826 11.272997 33 H 4.633328 5.291262 6.670207 7.267163 8.716184 34 H 3.878532 4.599696 6.240134 6.583223 7.950668 35 H 6.010100 7.079269 9.170693 8.914635 9.955206 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184184 4.827426 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936744 6.178772 5.902660 4.610815 3.394535 41 H 4.465567 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051878 5.870075 7.065292 43 H 2.813237 3.526825 5.232948 5.433399 6.755135 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664640 13.857840 12.840611 11.518272 33 H 9.578660 10.929151 11.474815 10.773129 9.402136 34 H 8.946363 10.225451 10.606836 9.789131 8.447536 35 H 11.194545 12.223379 12.142951 11.015375 9.868600 36 H 6.234877 7.305226 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260678 9.410603 9.524255 8.513305 7.227972 43 H 7.753567 9.007589 9.373757 8.572754 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894434 4.154526 0.000000 34 H 11.991968 5.008640 3.572872 0.000000 35 H 13.351918 5.625587 7.021262 4.248734 0.000000 36 H 8.610156 6.653135 5.401914 4.511807 5.828155 37 H 6.580275 10.666582 7.292633 6.987953 10.097958 38 H 4.566924 12.444702 9.315196 8.853372 11.462927 39 H 2.665387 14.558796 11.651979 11.032021 13.184456 40 H 2.667073 13.164973 11.392953 10.308048 11.141468 41 H 4.583015 10.754232 8.960346 7.902992 9.013967 42 H 10.847434 4.578905 3.826682 4.525830 6.122993 43 H 10.749849 5.144615 2.779308 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585787 2.201807 0.000000 39 H 8.302174 4.645020 2.446183 0.000000 40 H 6.530812 6.313314 4.946017 4.292149 0.000000 41 H 4.103892 4.788137 4.288538 4.944314 2.472272 42 H 2.671265 7.020538 8.426240 10.337908 8.855454 43 H 3.372047 6.051972 7.701681 9.822290 9.108602 41 42 43 41 H 0.000000 42 H 6.496009 0.000000 43 H 6.740252 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828751074 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476833408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000062 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3191 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2143 1810. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001106 -0.000000154 -0.000000582 2 9 -0.000001808 0.000002693 0.000000624 3 9 0.000000787 -0.000000131 0.000000248 4 8 -0.000001489 0.000000035 -0.000000575 5 1 -0.000001749 0.000000674 -0.000000308 6 7 -0.000002276 -0.000000306 -0.000001273 7 7 -0.000001012 -0.000000574 -0.000000630 8 7 -0.000001168 -0.000000814 -0.000001004 9 7 0.000000666 -0.000000215 0.000000049 10 7 0.000003731 -0.000000764 0.000001049 11 6 -0.000001728 -0.000000358 -0.000000885 12 6 -0.000002354 -0.000000478 -0.000000921 13 6 -0.000000697 -0.000000865 -0.000000573 14 6 -0.000000814 -0.000000056 -0.000000210 15 6 -0.000000506 0.000000706 0.000000154 16 6 -0.000001279 0.000001416 0.000000145 17 6 -0.000001123 0.000002175 0.000000651 18 6 -0.000000294 0.000001992 0.000000936 19 6 0.000000361 0.000001253 0.000000864 20 6 0.000000377 0.000000898 0.000000555 21 6 0.000000080 -0.000000209 -0.000000277 22 6 -0.000000027 -0.000000295 -0.000000074 23 6 -0.000000485 -0.000000396 -0.000000436 24 6 0.000000342 -0.000000390 0.000000123 25 6 0.000001148 -0.000000391 0.000000166 26 6 0.000000910 -0.000000592 0.000000059 27 6 0.000001587 -0.000000599 0.000000288 28 6 0.000002498 -0.000000670 0.000000568 29 6 0.000002634 -0.000000492 0.000000860 30 6 0.000002005 -0.000000455 0.000000554 31 6 0.000003069 -0.000000662 0.000000956 32 1 -0.000001643 -0.000000219 -0.000000785 33 1 -0.000002602 -0.000000653 -0.000001337 34 1 -0.000001952 0.000001410 -0.000000045 35 1 -0.000000245 0.000002664 0.000001254 36 1 0.000000680 -0.000000146 0.000000208 37 1 -0.000000838 -0.000000440 -0.000000513 38 1 0.000000253 -0.000000665 -0.000000254 39 1 0.000001419 -0.000000782 0.000000175 40 1 0.000003341 -0.000000436 0.000001098 41 1 0.000002141 -0.000000287 0.000000691 42 1 0.000000010 -0.000001049 -0.000000556 43 1 -0.000000845 -0.000001373 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003731 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000041 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 63 DE= -5.91D-11 DEPred=-9.31D-12 R= 6.35D+00 Trust test= 6.35D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00095 0.00347 0.00520 0.00615 0.00965 Eigenvalues --- 0.01173 0.01338 0.01517 0.01627 0.01842 Eigenvalues --- 0.01874 0.01889 0.01990 0.02085 0.02119 Eigenvalues --- 0.02126 0.02149 0.02183 0.02189 0.02223 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02293 Eigenvalues --- 0.02309 0.02423 0.02482 0.02497 0.02506 Eigenvalues --- 0.02696 0.03596 0.04706 0.05340 0.05517 Eigenvalues --- 0.05733 0.06430 0.06554 0.07287 0.07410 Eigenvalues --- 0.07953 0.08346 0.09141 0.11918 0.12770 Eigenvalues --- 0.14211 0.15781 0.15897 0.15958 0.15983 Eigenvalues --- 0.16004 0.16006 0.16018 0.16065 0.16108 Eigenvalues --- 0.16144 0.16684 0.19854 0.21538 0.22087 Eigenvalues --- 0.22889 0.23004 0.23129 0.23695 0.23831 Eigenvalues --- 0.23915 0.24310 0.24679 0.24920 0.25003 Eigenvalues --- 0.25164 0.25693 0.25859 0.26129 0.26528 Eigenvalues --- 0.28588 0.29171 0.32925 0.33908 0.34759 Eigenvalues --- 0.34931 0.35441 0.35537 0.35776 0.35842 Eigenvalues --- 0.35878 0.35923 0.35955 0.36161 0.36331 Eigenvalues --- 0.36437 0.36503 0.36823 0.38375 0.40839 Eigenvalues --- 0.41209 0.41526 0.42433 0.42690 0.42971 Eigenvalues --- 0.43854 0.45251 0.45810 0.46263 0.46519 Eigenvalues --- 0.46980 0.47163 0.47549 0.47684 0.50040 Eigenvalues --- 0.50294 0.52123 0.52283 0.52570 0.53389 Eigenvalues --- 0.53850 0.54894 0.56002 0.57214 0.57862 Eigenvalues --- 0.60681 0.67156 1.28911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.93210543D-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= 9.47275023D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08116 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10490 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D79 -3.08790 0.00000 0.00000 0.00007 0.00007 -3.08782 D80 0.05476 0.00000 0.00000 0.00007 0.00007 0.05483 D81 0.06410 0.00000 0.00000 0.00007 0.00007 0.06417 D82 -3.07643 0.00000 0.00000 0.00007 0.00007 -3.07636 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.232087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233555 5.343779 7.762167 2 9 0 -0.194401 7.364172 1.412206 3 9 0 2.991355 10.101033 4.849276 4 8 0 2.755374 5.899211 5.089569 5 1 0 1.812174 5.708056 5.018226 6 7 0 4.877955 6.224318 1.533477 7 7 0 4.822034 8.232267 2.564659 8 7 0 4.703349 7.230555 3.463969 9 7 0 1.900421 7.716658 8.766761 10 7 0 -0.131155 9.169921 15.925983 11 6 0 4.927773 7.576502 1.427357 12 6 0 4.727047 6.045525 2.830292 13 6 0 4.437385 7.514108 4.849489 14 6 0 2.941728 7.292269 5.172580 15 6 0 2.057497 8.057060 4.146131 16 6 0 1.276720 7.346048 3.235933 17 6 0 0.554455 8.056586 2.294854 18 6 0 0.537366 9.448237 2.270974 19 6 0 1.343661 10.155246 3.146608 20 6 0 2.095442 9.442821 4.036930 21 6 0 2.587084 7.820918 6.500031 22 6 0 2.230939 7.104865 7.620926 23 6 0 1.795325 5.502575 9.373654 24 6 0 1.660185 6.847937 9.749143 25 6 0 1.278785 7.323853 11.084020 26 6 0 1.083452 6.438396 12.146911 27 6 0 0.720741 6.909109 13.395010 28 6 0 0.549314 8.281624 13.593532 29 6 0 0.744312 9.176106 12.536713 30 6 0 1.106448 8.695383 11.293523 31 6 0 0.173860 8.771801 14.881155 32 1 0 5.052090 8.090963 0.489012 33 1 0 4.635050 5.108497 3.351015 34 1 0 1.258571 6.267419 3.203862 35 1 0 -0.148945 9.934315 1.583829 36 1 0 2.595196 8.894971 6.619389 37 1 0 1.646541 4.628500 9.985830 38 1 0 1.216428 5.374992 12.012088 39 1 0 0.571173 6.221925 14.214397 40 1 0 0.610945 10.236040 12.695237 41 1 0 1.258834 9.376320 10.469646 42 1 0 4.715617 8.544800 5.032929 43 1 0 5.023321 6.850321 5.481711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092176 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446621 4.551622 0.965017 0.000000 6 N 6.823839 5.200266 5.438998 4.154134 4.670012 7 N 6.485189 5.219804 3.473205 4.011160 4.631510 8 N 5.304179 5.311830 3.617962 2.865250 3.618371 9 N 2.598219 7.655194 4.714029 4.189964 4.253679 10 N 9.320896 14.625814 11.546016 11.681501 11.607765 11 C 7.236967 5.126595 4.672526 4.576508 5.108071 12 C 5.570758 5.288709 4.851399 3.002205 3.660249 13 C 4.248634 5.769820 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524225 3.609083 2.354641 2.456302 2.517648 16 C 5.040973 2.343182 3.623920 2.777719 2.479172 17 C 6.330103 1.348810 4.079622 4.160378 3.809751 18 C 7.062353 2.369872 3.618818 5.045753 4.812637 19 C 6.726479 3.628205 2.370003 4.886908 4.847675 20 C 5.540633 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816462 2.843827 2.389703 2.694516 22 C 1.766743 6.670661 4.151783 2.852438 2.983369 23 C 1.677543 8.414821 6.560969 4.408220 4.360306 24 C 2.557208 8.556313 6.030202 4.879667 4.868676 25 C 3.983337 9.783449 7.036878 6.335878 6.299933 26 C 4.663357 10.850062 8.385134 7.272696 7.202956 27 C 6.038856 12.026311 9.400725 8.610457 8.532542 28 C 6.743323 12.238445 9.259364 9.102745 9.041789 29 C 6.300862 11.310126 8.062344 8.381072 8.348374 30 C 4.997408 10.055086 6.859814 7.001898 6.985809 31 C 8.165394 13.547310 10.504462 10.525737 10.456958 32 H 8.269821 5.376447 5.224836 5.589616 6.057151 33 H 5.028002 5.671917 5.465522 2.679735 3.332820 34 H 4.752037 2.554217 4.517358 2.435547 1.977695 35 H 8.057369 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102454 2.178262 3.367578 3.651475 37 H 2.408503 9.185858 7.625046 5.178570 5.086253 38 H 4.370051 10.876800 8.763088 7.110867 7.027087 39 H 6.720560 12.875827 10.421624 9.388150 9.293746 40 H 7.134581 11.670603 8.200224 9.014036 8.993447 41 H 4.953979 9.391371 5.925825 6.578385 6.593962 42 H 4.884251 6.213839 2.329951 3.293160 4.059226 43 H 3.905502 6.636982 3.885356 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506864 7.582463 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784111 14.312970 13 C 3.585191 2.425727 1.439029 4.671427 12.095536 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635814 12.033021 16 C 4.138300 3.715541 3.436150 5.578209 12.897519 17 C 4.757052 4.279706 4.388904 6.619120 13.693694 18 C 5.456947 4.463543 4.867932 6.859411 13.674196 19 C 5.526809 4.016914 4.465652 6.151651 12.901875 20 C 4.936438 3.326760 3.467505 5.038747 12.098834 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838275 1.340324 8.877945 23 C 8.455288 7.935654 6.809325 2.298158 7.752017 24 C 8.845344 7.970600 6.993615 1.333216 6.837680 25 C 10.265274 9.271426 8.354730 2.431135 5.370336 26 C 11.273378 10.441002 9.440585 3.704971 4.818495 27 C 12.587586 11.656237 10.704675 4.844014 3.498975 28 C 12.977463 11.827705 10.998582 5.044046 2.586975 29 C 12.119045 10.814829 10.088302 4.204655 3.500518 30 C 10.751229 9.498059 8.739871 2.823619 4.818354 31 C 14.379801 13.175458 12.379170 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319628 33 H 2.146510 3.226647 2.126159 6.603862 14.047836 34 H 3.986474 4.119159 3.586332 5.784299 13.122813 35 H 6.247906 5.345056 5.864299 7.791817 14.362521 36 H 6.181413 4.673202 4.143823 2.546044 9.701613 37 H 9.188631 8.839947 7.658292 3.329761 7.685709 38 H 11.132359 10.508013 9.416585 4.059975 5.615696 39 H 13.392315 12.562949 11.561311 5.803264 3.480441 40 H 12.605005 11.152443 10.535512 4.841792 3.482103 41 H 10.143385 8.746089 8.096203 2.462911 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614607 11.875689 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080961 3.709536 3.552690 2.554554 1.394135 17 C 4.484299 4.662786 4.679485 3.816354 2.384609 18 C 4.846726 5.426298 5.059618 4.341483 2.786105 19 C 4.738312 5.332651 4.409823 3.854222 2.431254 20 C 4.279617 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424267 22 C 6.771681 5.504810 3.566055 2.556314 3.607071 23 C 8.789599 7.190646 5.612025 4.708107 5.824185 24 C 8.969953 7.610519 5.671264 4.773333 5.745744 25 C 10.326184 9.035964 6.991589 6.140968 7.019850 26 C 11.444777 10.011469 8.102986 7.267983 8.220786 27 C 12.703120 11.331793 9.338383 8.525722 9.415226 28 C 12.949282 11.760142 9.600233 8.809932 9.569662 29 C 11.978225 10.948851 8.688754 7.912518 8.566131 30 C 10.639345 9.578976 7.349567 6.542394 7.238589 31 C 14.318977 13.167665 10.972409 10.203261 10.922440 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281671 3.495584 3.790406 2.785532 2.174619 35 H 5.599717 6.360161 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666125 37 H 9.628326 7.918283 6.519014 5.651597 6.784246 38 H 11.430541 9.852890 8.139608 7.309684 8.353094 39 H 13.576569 12.120242 10.213659 9.408486 10.341512 40 H 12.356102 11.481283 9.143649 8.407657 8.940228 41 H 9.922875 9.026762 6.719910 5.935849 6.508852 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549210 4.676604 4.973371 4.270905 2.989840 22 C 4.494093 5.664222 6.081247 5.487405 4.281288 23 C 6.429539 7.627067 8.221847 7.786364 6.640500 24 C 6.543475 7.632162 7.996579 7.391343 6.289057 25 C 7.848118 8.849349 9.095739 8.427545 7.403947 26 C 8.959169 9.998070 10.338833 9.741054 8.707610 27 C 10.183657 11.160547 11.411615 10.768249 9.791995 28 C 10.425175 11.300920 11.382506 10.643293 9.750258 29 C 9.494056 10.304613 10.271430 9.460022 8.610633 30 C 8.171564 9.038186 9.071771 8.280079 7.361720 31 C 11.783899 12.612349 12.633541 11.873582 11.033583 32 H 4.727990 4.846748 5.039873 5.007647 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854803 4.842465 3.900621 2.686817 37 H 7.285804 8.490909 9.164013 8.798388 7.666069 38 H 8.994976 10.102168 10.580253 10.072922 8.995724 39 H 11.058396 12.059924 12.371563 11.771309 10.783246 40 H 9.913311 10.626437 10.454247 9.577041 8.820386 41 H 7.513251 8.310540 8.230669 7.364836 6.487231 42 H 4.061061 5.005065 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397113 27 C 7.201067 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250743 2.783362 29 C 6.455531 5.537604 4.960283 3.745630 2.413882 30 C 5.092597 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939826 11.272997 33 H 4.633324 5.291255 6.670196 7.267153 8.716173 34 H 3.878535 4.599704 6.240147 6.583236 7.950682 35 H 6.010103 7.079278 9.170708 8.914652 9.955227 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933630 38 H 6.184176 4.827421 2.704206 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936751 6.178775 5.902657 4.610815 3.394535 41 H 4.465576 3.770902 4.061394 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870066 7.065283 43 H 2.813234 3.526817 5.232935 5.433384 6.755120 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424151 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425283 13.664631 13.857842 12.840623 11.518284 33 H 9.578635 10.929128 11.474804 10.773130 9.402139 34 H 8.946397 10.225484 10.606852 9.789129 8.447531 35 H 11.194595 12.223429 12.142978 11.015374 9.868593 36 H 6.234872 7.305222 7.293867 6.206411 4.909556 37 H 2.874554 4.204853 5.250212 5.291667 4.305961 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260647 9.410575 9.524246 8.513319 7.227988 43 H 7.753524 9.007550 9.373741 8.572763 7.247297 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894422 4.154526 0.000000 34 H 11.991985 5.008643 3.572865 0.000000 35 H 13.351948 5.625597 7.021259 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511809 5.828156 37 H 6.580269 10.666581 7.292623 6.987966 10.097973 38 H 4.566925 12.444681 9.315158 8.853420 11.462995 39 H 2.665387 14.558781 11.651947 11.032066 13.184523 40 H 2.667073 13.164993 11.392962 10.308034 11.141447 41 H 4.583015 10.754254 8.960360 7.902967 9.013931 42 H 10.847425 4.578904 3.826683 4.525828 6.122990 43 H 10.749833 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585777 2.201810 0.000000 39 H 8.302168 4.645019 2.446184 0.000000 40 H 6.530823 6.313307 4.946017 4.292149 0.000000 41 H 4.103906 4.788130 4.288538 4.944315 2.472273 42 H 2.671266 7.020531 8.426189 10.337868 8.855483 43 H 3.372046 6.051960 7.701614 9.822236 9.108628 41 42 43 41 H 0.000000 42 H 6.496050 0.000000 43 H 6.740292 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355789 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825232706 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473315092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000069 0.000038 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2536 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2876 225. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001068 -0.000000245 -0.000000573 2 9 -0.000001817 0.000002709 0.000000660 3 9 0.000000869 -0.000000025 0.000000342 4 8 -0.000001556 0.000000084 -0.000000593 5 1 -0.000001715 0.000000653 -0.000000323 6 7 -0.000002454 -0.000000367 -0.000001162 7 7 -0.000000949 -0.000000536 -0.000000650 8 7 -0.000001267 -0.000000698 -0.000000890 9 7 0.000000641 -0.000000273 0.000000103 10 7 0.000003690 -0.000000754 0.000001077 11 6 -0.000001681 -0.000000378 -0.000000807 12 6 -0.000002163 -0.000000563 -0.000001155 13 6 -0.000000683 -0.000000865 -0.000000708 14 6 -0.000000695 -0.000000069 -0.000000328 15 6 -0.000000545 0.000000721 0.000000183 16 6 -0.000001264 0.000001388 0.000000214 17 6 -0.000001125 0.000002053 0.000000604 18 6 -0.000000305 0.000002060 0.000000935 19 6 0.000000387 0.000001397 0.000000851 20 6 0.000000241 0.000000713 0.000000471 21 6 0.000000012 -0.000000117 -0.000000093 22 6 -0.000000100 -0.000000229 -0.000000119 23 6 -0.000000479 -0.000000376 -0.000000394 24 6 0.000000444 -0.000000357 0.000000005 25 6 0.000001103 -0.000000451 0.000000189 26 6 0.000000901 -0.000000588 0.000000077 27 6 0.000001556 -0.000000625 0.000000279 28 6 0.000002448 -0.000000602 0.000000674 29 6 0.000002673 -0.000000514 0.000000845 30 6 0.000001997 -0.000000392 0.000000595 31 6 0.000003165 -0.000000722 0.000000830 32 1 -0.000001661 -0.000000213 -0.000000762 33 1 -0.000002572 -0.000000641 -0.000001343 34 1 -0.000001926 0.000001409 -0.000000042 35 1 -0.000000233 0.000002645 0.000001256 36 1 0.000000689 -0.000000189 0.000000179 37 1 -0.000000835 -0.000000430 -0.000000549 38 1 0.000000218 -0.000000641 -0.000000229 39 1 0.000001409 -0.000000776 0.000000157 40 1 0.000003354 -0.000000440 0.000001095 41 1 0.000002165 -0.000000297 0.000000696 42 1 0.000000003 -0.000001080 -0.000000553 43 1 -0.000000872 -0.000001381 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000015 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 64 DE= 4.91D-11 DEPred=-1.23D-11 R=-3.99D+00 Trust test=-3.99D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00098 0.00333 0.00514 0.00614 0.00969 Eigenvalues --- 0.01171 0.01337 0.01516 0.01626 0.01842 Eigenvalues --- 0.01874 0.01898 0.01983 0.02092 0.02119 Eigenvalues --- 0.02125 0.02151 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02234 0.02254 0.02258 0.02293 Eigenvalues --- 0.02316 0.02431 0.02481 0.02501 0.02507 Eigenvalues --- 0.02698 0.03598 0.04713 0.05328 0.05521 Eigenvalues --- 0.05723 0.06418 0.06515 0.07279 0.07424 Eigenvalues --- 0.07954 0.08349 0.09146 0.11953 0.12779 Eigenvalues --- 0.14300 0.15780 0.15893 0.15955 0.15987 Eigenvalues --- 0.16004 0.16006 0.16018 0.16066 0.16110 Eigenvalues --- 0.16144 0.16686 0.19817 0.21601 0.22096 Eigenvalues --- 0.22901 0.23002 0.23131 0.23673 0.23828 Eigenvalues --- 0.23908 0.24303 0.24675 0.24929 0.25008 Eigenvalues --- 0.25158 0.25715 0.25860 0.26140 0.26544 Eigenvalues --- 0.28599 0.29193 0.32927 0.33973 0.34765 Eigenvalues --- 0.34928 0.35432 0.35537 0.35776 0.35843 Eigenvalues --- 0.35878 0.35923 0.35955 0.36162 0.36331 Eigenvalues --- 0.36439 0.36508 0.36824 0.38323 0.40844 Eigenvalues --- 0.41217 0.41476 0.42473 0.42695 0.42972 Eigenvalues --- 0.43848 0.45256 0.45823 0.46265 0.46515 Eigenvalues --- 0.46981 0.47167 0.47548 0.47673 0.50049 Eigenvalues --- 0.50276 0.52170 0.52286 0.52573 0.53405 Eigenvalues --- 0.53826 0.54901 0.56005 0.57231 0.57867 Eigenvalues --- 0.60692 0.67126 1.28902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.98907957D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.83507255D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08078 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08116 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10490 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94531 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00000 -0.00000 2.24378 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11473 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08782 -0.00000 0.00000 -0.00005 -0.00005 -3.08787 D80 0.05483 -0.00000 0.00000 -0.00004 -0.00004 0.05479 D81 0.06417 -0.00000 0.00000 -0.00005 -0.00005 0.06413 D82 -3.07636 -0.00000 0.00000 -0.00005 -0.00005 -3.07640 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.647390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233575 5.343779 7.762171 2 9 0 -0.194411 7.364152 1.412222 3 9 0 2.991348 10.101034 4.849273 4 8 0 2.755390 5.899210 5.089572 5 1 0 1.812191 5.708050 5.018232 6 7 0 4.877954 6.224329 1.533471 7 7 0 4.822025 8.232277 2.564652 8 7 0 4.703351 7.230565 3.463963 9 7 0 1.900428 7.716657 8.766761 10 7 0 -0.131171 9.169926 15.925975 11 6 0 4.927763 7.576514 1.427350 12 6 0 4.727054 6.045535 2.830286 13 6 0 4.437391 7.514117 4.849484 14 6 0 2.941737 7.292269 5.172581 15 6 0 2.057497 8.057054 4.146134 16 6 0 1.276719 7.346037 3.235942 17 6 0 0.554446 8.056570 2.294865 18 6 0 0.537350 9.448222 2.270984 19 6 0 1.343645 10.155236 3.146612 20 6 0 2.095434 9.442816 4.036932 21 6 0 2.587092 7.820919 6.500032 22 6 0 2.230950 7.104865 7.620928 23 6 0 1.795341 5.502574 9.373657 24 6 0 1.660193 6.847936 9.749144 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083403 6.438393 12.146898 27 6 0 0.720687 6.909107 13.394995 28 6 0 0.549307 8.281626 13.593528 29 6 0 0.744356 9.176111 12.536721 30 6 0 1.106497 8.695387 11.293533 31 6 0 0.173848 8.771804 14.881149 32 1 0 5.052072 8.090975 0.489005 33 1 0 4.635067 5.108507 3.351010 34 1 0 1.258576 6.267408 3.203872 35 1 0 -0.148967 9.934295 1.583841 36 1 0 2.595200 8.894971 6.619389 37 1 0 1.646564 4.628499 9.985833 38 1 0 1.216338 5.374985 12.012067 39 1 0 0.571078 6.221921 14.214373 40 1 0 0.611026 10.236049 12.695253 41 1 0 1.258922 9.376327 10.469665 42 1 0 4.715619 8.544810 5.032924 43 1 0 5.023333 6.850333 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092170 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446620 4.551622 0.965017 0.000000 6 N 6.823842 5.200267 5.438995 4.154134 4.670012 7 N 6.485191 5.219805 3.473200 4.011159 4.631509 8 N 5.304182 5.311832 3.617959 2.865251 3.618372 9 N 2.598219 7.655185 4.714029 4.189964 4.253676 10 N 9.320897 14.625794 11.546014 11.681501 11.607760 11 C 7.236968 5.126596 4.672522 4.576507 5.108070 12 C 5.570762 5.288711 4.851397 3.002206 3.660250 13 C 4.248637 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517648 16 C 5.040969 2.343182 3.623920 2.777719 2.479171 17 C 6.330098 1.348810 4.079622 4.160378 3.809750 18 C 7.062348 2.369872 3.618818 5.045753 4.812637 19 C 6.726476 3.628205 2.370003 4.886908 4.847675 20 C 5.540631 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670655 4.151783 2.852439 2.983367 23 C 1.677543 8.414810 6.560969 4.408220 4.360302 24 C 2.557209 8.556301 6.030203 4.879667 4.868672 25 C 3.983338 9.783434 7.036878 6.335878 6.299929 26 C 4.663358 10.850028 8.385137 7.272696 7.202945 27 C 6.038857 12.026277 9.400727 8.610457 8.532531 28 C 6.743324 12.238427 9.259363 9.102746 9.041785 29 C 6.300863 11.310127 8.062340 8.381072 8.348377 30 C 4.997409 10.055091 6.859810 7.001899 6.985813 31 C 8.165395 13.547291 10.504461 10.525737 10.456954 32 H 8.269822 5.376447 5.224830 5.589615 6.057149 33 H 5.028007 5.671921 5.465521 2.679737 3.332823 34 H 4.752032 2.554217 4.517359 2.435546 1.977694 35 H 8.057363 2.576268 4.533478 6.083366 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185847 7.625047 5.178569 5.086249 38 H 4.370053 10.876751 8.763094 7.110868 7.027070 39 H 6.720561 12.875781 10.421628 9.388150 9.293731 40 H 7.134582 11.670617 8.200217 9.014036 8.993454 41 H 4.953979 9.391395 5.925817 6.578386 6.593973 42 H 4.884253 6.213841 2.329951 3.293160 4.059226 43 H 3.905507 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963240 6.875154 6.017669 0.000000 10 N 15.521342 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095541 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635810 12.033013 16 C 4.138300 3.715541 3.436151 5.578202 12.897507 17 C 4.757052 4.279706 4.388905 6.619112 13.693677 18 C 5.456945 4.463541 4.867933 6.859404 13.674179 19 C 5.526807 4.016911 4.465651 6.151646 12.901862 20 C 4.936435 3.326757 3.467503 5.038744 12.098826 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935656 6.809329 2.298158 7.752019 24 C 8.845346 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271428 8.354734 2.431134 5.370337 26 C 11.273388 10.441013 9.440600 3.704972 4.818494 27 C 12.587595 11.656246 10.704688 4.844015 3.498975 28 C 12.977466 11.827707 10.998586 5.044045 2.586975 29 C 12.119042 10.814821 10.088297 4.204653 3.500518 30 C 10.751225 9.498051 8.739864 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047843 34 H 3.986477 4.119161 3.586335 5.784292 13.122801 35 H 6.247905 5.345056 5.864300 7.791808 14.362499 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685713 38 H 11.132376 10.508032 9.416609 4.059978 5.615695 39 H 13.392329 12.562964 11.561330 5.803265 3.480441 40 H 12.604997 11.152429 10.535500 4.841790 3.482104 41 H 10.143375 8.746072 8.096187 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939042 43 H 4.000195 3.234112 2.078038 4.614614 11.875699 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709538 3.552691 2.554554 1.394135 17 C 4.484298 4.662788 4.679486 3.816354 2.384609 18 C 4.846724 5.426298 5.059619 4.341483 2.786105 19 C 4.738309 5.332650 4.409824 3.854222 2.431254 20 C 4.279613 4.463511 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190650 5.612030 4.708107 5.824181 24 C 8.969955 7.610524 5.671269 4.773333 5.745740 25 C 10.326186 9.035969 6.991595 6.140968 7.019844 26 C 11.444786 10.011483 8.103004 7.267985 8.220775 27 C 12.703128 11.331806 9.338399 8.525724 9.415215 28 C 12.949283 11.760147 9.600238 8.809931 9.569656 29 C 11.978219 10.948848 8.688748 7.912515 8.566129 30 C 10.639338 9.578972 7.349559 6.542392 7.238589 31 C 14.318978 13.167670 10.972414 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495588 3.790407 2.785532 2.174619 35 H 5.599715 6.360162 6.128324 5.423265 3.867540 36 H 5.842640 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651596 6.784242 38 H 11.430557 9.852912 8.139636 7.309689 8.353080 39 H 13.576582 12.120259 10.213681 9.408489 10.341498 40 H 12.356090 11.481274 9.143635 8.407653 8.940230 41 H 9.922861 9.026750 6.719890 5.935845 6.508859 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664217 6.081242 5.487402 4.281286 23 C 6.429532 7.627058 8.221839 7.786359 6.640497 24 C 6.543467 7.632152 7.996570 7.391337 6.289054 25 C 7.848109 8.849337 9.095728 8.427536 7.403942 26 C 8.959148 9.998042 10.338807 9.741037 8.707601 27 C 10.183637 11.160520 11.411588 10.768231 9.791985 28 C 10.425164 11.300905 11.382491 10.643281 9.750251 29 C 9.494055 10.304613 10.271429 9.460020 8.610631 30 C 8.171567 9.038189 9.071774 8.280080 7.361719 31 C 11.783887 12.612333 12.633524 11.873570 11.033575 32 H 4.727989 4.846746 5.039869 5.007642 4.812169 33 H 4.037113 5.143732 6.065547 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686816 37 H 7.285797 8.490900 9.164005 8.798382 7.666065 38 H 8.994947 10.102129 10.580217 10.072900 8.995712 39 H 11.058369 12.059887 12.371528 11.771285 10.783234 40 H 9.913318 10.626447 10.454256 9.577045 8.820386 41 H 7.513265 8.310559 8.230687 7.364848 6.487236 42 H 4.061063 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157184 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670203 7.267159 8.716179 34 H 3.878533 4.599699 6.240139 6.583228 7.950673 35 H 6.010100 7.079272 9.170699 8.914641 9.955213 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865849 6.051875 5.870071 7.065288 43 H 2.813236 3.526821 5.232943 5.433393 6.755129 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840615 11.518277 33 H 9.578651 10.929143 11.474811 10.773129 9.402137 34 H 8.946375 10.225463 10.606841 9.789129 8.447533 35 H 11.194563 12.223397 12.142960 11.015373 9.868596 36 H 6.234875 7.305224 7.293866 6.206407 4.909551 37 H 2.874555 4.204855 5.250216 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260667 9.410592 9.524251 8.513310 7.227978 43 H 7.753551 9.007575 9.373751 8.572757 7.247289 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991973 5.008644 3.572869 0.000000 35 H 13.351928 5.625593 7.021260 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511807 5.828154 37 H 6.580273 10.666582 7.292629 6.987958 10.097964 38 H 4.566924 12.444695 9.315182 8.853389 11.462952 39 H 2.665387 14.558791 11.651967 11.032037 13.184480 40 H 2.667073 13.164980 11.392956 10.308042 11.141459 41 H 4.583015 10.754240 8.960350 7.902982 9.013953 42 H 10.847430 4.578904 3.826683 4.525830 6.122992 43 H 10.749843 5.144614 2.779309 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585784 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103897 4.788134 4.288538 4.944314 2.472272 42 H 2.671266 7.020535 8.426221 10.337893 8.855464 43 H 3.372047 6.051967 7.701656 9.822270 9.108612 41 42 43 41 H 0.000000 42 H 6.496024 0.000000 43 H 6.740266 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827315124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475397488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000044 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3436 1156. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 3 cycles NFock= 3 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 -0.000001073 -0.000000233 -0.000000632 2 9 -0.000001810 0.000002714 0.000000661 3 9 0.000000836 -0.000000081 0.000000288 4 8 -0.000001486 0.000000069 -0.000000565 5 1 -0.000001756 0.000000669 -0.000000322 6 7 -0.000002383 -0.000000324 -0.000001188 7 7 -0.000000971 -0.000000546 -0.000000659 8 7 -0.000001219 -0.000000752 -0.000000914 9 7 0.000000621 -0.000000128 0.000000197 10 7 0.000003725 -0.000000778 0.000001024 11 6 -0.000001702 -0.000000372 -0.000000859 12 6 -0.000002246 -0.000000544 -0.000001073 13 6 -0.000000689 -0.000000877 -0.000000655 14 6 -0.000000712 -0.000000113 -0.000000410 15 6 -0.000000610 0.000000841 0.000000086 16 6 -0.000001286 0.000001379 0.000000186 17 6 -0.000001073 0.000002198 0.000000645 18 6 -0.000000162 0.000002300 0.000001074 19 6 0.000000359 0.000000664 0.000000862 20 6 0.000000170 0.000001065 0.000000374 21 6 0.000000097 -0.000000116 -0.000000273 22 6 -0.000000070 -0.000000376 -0.000000089 23 6 -0.000000530 -0.000000350 -0.000000307 24 6 0.000000363 -0.000000484 0.000000130 25 6 0.000001135 -0.000000428 0.000000198 26 6 0.000000931 -0.000000570 -0.000000002 27 6 0.000001616 -0.000000800 0.000000239 28 6 0.000002492 -0.000000659 0.000000549 29 6 0.000002665 -0.000000394 0.000000704 30 6 0.000002008 -0.000000477 0.000000539 31 6 0.000003032 -0.000000578 0.000001174 32 1 -0.000001651 -0.000000214 -0.000000770 33 1 -0.000002583 -0.000000645 -0.000001337 34 1 -0.000001935 0.000001412 -0.000000043 35 1 -0.000000226 0.000002620 0.000001273 36 1 0.000000685 -0.000000094 0.000000207 37 1 -0.000000833 -0.000000432 -0.000000528 38 1 0.000000251 -0.000000639 -0.000000235 39 1 0.000001417 -0.000000780 0.000000204 40 1 0.000003327 -0.000000415 0.000001117 41 1 0.000002134 -0.000000291 0.000000702 42 1 -0.000000001 -0.000001053 -0.000000545 43 1 -0.000000858 -0.000001387 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003725 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000062 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 65 DE= -1.73D-11 DEPred=-4.65D-12 R= 3.72D+00 Trust test= 3.72D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00104 0.00352 0.00529 0.00616 0.00948 Eigenvalues --- 0.01172 0.01342 0.01512 0.01626 0.01842 Eigenvalues --- 0.01865 0.01890 0.02001 0.02081 0.02119 Eigenvalues --- 0.02126 0.02141 0.02183 0.02189 0.02220 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02291 Eigenvalues --- 0.02306 0.02423 0.02480 0.02495 0.02507 Eigenvalues --- 0.02696 0.03597 0.04703 0.05339 0.05516 Eigenvalues --- 0.05691 0.06429 0.06539 0.07275 0.07391 Eigenvalues --- 0.07957 0.08345 0.09131 0.12058 0.12775 Eigenvalues --- 0.14200 0.15773 0.15884 0.15959 0.15985 Eigenvalues --- 0.16004 0.16009 0.16020 0.16062 0.16096 Eigenvalues --- 0.16144 0.16695 0.19854 0.21537 0.22083 Eigenvalues --- 0.22902 0.23003 0.23115 0.23664 0.23824 Eigenvalues --- 0.23922 0.24277 0.24677 0.24930 0.25011 Eigenvalues --- 0.25161 0.25704 0.25861 0.26137 0.26538 Eigenvalues --- 0.28592 0.29194 0.32904 0.33934 0.34731 Eigenvalues --- 0.34936 0.35399 0.35533 0.35772 0.35840 Eigenvalues --- 0.35878 0.35922 0.35955 0.36170 0.36332 Eigenvalues --- 0.36438 0.36513 0.36837 0.38347 0.40838 Eigenvalues --- 0.41200 0.41679 0.42368 0.42777 0.42974 Eigenvalues --- 0.43710 0.45216 0.45967 0.46358 0.46471 Eigenvalues --- 0.46995 0.47143 0.47580 0.47698 0.49990 Eigenvalues --- 0.50258 0.52060 0.52320 0.52583 0.53416 Eigenvalues --- 0.53867 0.54761 0.55969 0.57191 0.57947 Eigenvalues --- 0.60715 0.67066 1.28910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.47859503D-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= 1.03646815D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 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2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 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D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08116 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21053 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10490 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24378 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11473 D73 -3.06510 0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D79 -3.08787 0.00000 0.00000 0.00008 0.00008 -3.08779 D80 0.05479 0.00000 0.00000 0.00008 0.00008 0.05486 D81 0.06413 0.00000 0.00000 0.00008 0.00008 0.06421 D82 -3.07640 0.00000 0.00000 0.00008 0.00008 -3.07632 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00001 0.00001 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.694389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233543 5.343779 7.762166 2 9 0 -0.194396 7.364189 1.412201 3 9 0 2.991366 10.101033 4.849278 4 8 0 2.755366 5.899211 5.089568 5 1 0 1.812164 5.708061 5.018222 6 7 0 4.877947 6.224310 1.533478 7 7 0 4.822037 8.232259 2.564661 8 7 0 4.703349 7.230547 3.463970 9 7 0 1.900419 7.716658 8.766761 10 7 0 -0.131150 9.169919 15.925986 11 6 0 4.927771 7.576495 1.427358 12 6 0 4.727040 6.045517 2.830292 13 6 0 4.437384 7.514101 4.849490 14 6 0 2.941726 7.292268 5.172580 15 6 0 2.057500 8.057064 4.146130 16 6 0 1.276721 7.346056 3.235931 17 6 0 0.554462 8.056598 2.294850 18 6 0 0.537380 9.448249 2.270970 19 6 0 1.343676 10.155253 3.146606 20 6 0 2.095451 9.442825 4.036930 21 6 0 2.587083 7.820918 6.500031 22 6 0 2.230934 7.104865 7.620926 23 6 0 1.795315 5.502575 9.373653 24 6 0 1.660181 6.847937 9.749143 25 6 0 1.278783 7.323852 11.084020 26 6 0 1.083488 6.438398 12.146921 27 6 0 0.720779 6.909111 13.395020 28 6 0 0.549315 8.281623 13.593534 29 6 0 0.744275 9.176102 12.536705 30 6 0 1.106410 8.695379 11.293515 31 6 0 0.173863 8.771800 14.881157 32 1 0 5.052090 8.090955 0.489014 33 1 0 4.635041 5.108490 3.351016 34 1 0 1.258568 6.267427 3.203859 35 1 0 -0.148926 9.934332 1.583823 36 1 0 2.595200 8.894970 6.619390 37 1 0 1.646525 4.628501 9.985829 38 1 0 1.216495 5.374997 12.012105 39 1 0 0.571241 6.221930 14.214415 40 1 0 0.610880 10.236033 12.695222 41 1 0 1.258767 9.376314 10.469630 42 1 0 4.715621 8.544791 5.032932 43 1 0 5.023316 6.850310 5.481712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092178 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215299 0.000000 5 H 2.799909 4.446620 4.551622 0.965017 0.000000 6 N 6.823838 5.200259 5.438998 4.154133 4.670008 7 N 6.485189 5.219799 3.473205 4.011159 4.631508 8 N 5.304179 5.311828 3.617963 2.865250 3.618371 9 N 2.598219 7.655197 4.714030 4.189964 4.253681 10 N 9.320896 14.625821 11.546018 11.681501 11.607767 11 C 7.236965 5.126587 4.672526 4.576506 5.108067 12 C 5.570758 5.288706 4.851400 3.002205 3.660248 13 C 4.248634 5.769819 2.963645 2.344076 3.190929 14 C 3.317241 4.897028 2.827747 1.407916 1.951781 15 C 4.524226 3.609083 2.354641 2.456302 2.517647 16 C 5.040975 2.343182 3.623920 2.777719 2.479171 17 C 6.330106 1.348810 4.079622 4.160378 3.809750 18 C 7.062356 2.369871 3.618818 5.045753 4.812637 19 C 6.726481 3.628204 2.370003 4.886907 4.847674 20 C 5.540634 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816463 2.843827 2.389703 2.694517 22 C 1.766743 6.670662 4.151784 2.852438 2.983370 23 C 1.677544 8.414825 6.560970 4.408220 4.360309 24 C 2.557208 8.556317 6.030204 4.879667 4.868678 25 C 3.983337 9.783454 7.036880 6.335878 6.299935 26 C 4.663357 10.850082 8.385134 7.272697 7.202965 27 C 6.038855 12.026330 9.400726 8.610458 8.532549 28 C 6.743323 12.238450 9.259366 9.102746 9.041791 29 C 6.300861 11.310116 8.062348 8.381072 8.348371 30 C 4.997408 10.055075 6.859818 7.001898 6.985804 31 C 8.165394 13.547316 10.504465 10.525737 10.456960 32 H 8.269820 5.376437 5.224835 5.589614 6.057147 33 H 5.028001 5.671917 5.465524 2.679736 3.332821 34 H 4.752038 2.554217 4.517359 2.435546 1.977694 35 H 8.057372 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102455 2.178263 3.367578 3.651476 37 H 2.408504 9.185862 7.625048 5.178571 5.086256 38 H 4.370051 10.876831 8.763086 7.110868 7.027102 39 H 6.720560 12.875855 10.421623 9.388151 9.293757 40 H 7.134580 11.670583 8.200230 9.014035 8.993439 41 H 4.953978 9.391345 5.925831 6.578383 6.593951 42 H 4.884251 6.213838 2.329952 3.293160 4.059226 43 H 3.905501 6.636980 3.885357 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963238 6.875154 6.017667 0.000000 10 N 15.521339 14.280696 13.506864 7.582463 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784111 14.312970 13 C 3.585190 2.425727 1.439029 4.671428 12.095537 14 C 4.258233 3.349686 2.454887 3.765975 11.340365 15 C 4.259092 3.189734 2.854644 4.635815 12.033023 16 C 4.138295 3.715538 3.436149 5.578211 12.897523 17 C 4.757046 4.279702 4.388902 6.619123 13.693700 18 C 5.456940 4.463538 4.867930 6.859415 13.674204 19 C 5.526804 4.016909 4.465650 6.151655 12.901882 20 C 4.936436 3.326758 3.467505 5.038749 12.098838 21 C 5.697707 4.544377 3.747637 2.370747 9.902385 22 C 6.696199 5.792292 4.838276 1.340324 8.877946 23 C 8.455287 7.935654 6.809325 2.298158 7.752016 24 C 8.845342 7.970600 6.993615 1.333216 6.837680 25 C 10.265273 9.271426 8.354730 2.431135 5.370336 26 C 11.273372 10.440995 9.440578 3.704970 4.818495 27 C 12.587581 11.656231 10.704669 4.844014 3.498975 28 C 12.977463 11.827706 10.998582 5.044046 2.586975 29 C 12.119049 10.814835 10.088309 4.204655 3.500519 30 C 10.751232 9.498066 8.739878 2.823620 4.818354 31 C 14.379800 13.175459 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319628 33 H 2.146509 3.226648 2.126159 6.603863 14.047836 34 H 3.986469 4.119156 3.586331 5.784300 13.122816 35 H 6.247899 5.345051 5.864296 7.791822 14.362530 36 H 6.181413 4.673202 4.143823 2.546044 9.701614 37 H 9.188630 8.839948 7.658293 3.329761 7.685707 38 H 11.132349 10.508001 9.416572 4.059974 5.615696 39 H 13.392307 12.562940 11.561301 5.803263 3.480441 40 H 12.605011 11.152454 10.535524 4.841794 3.482104 41 H 10.143393 8.746102 8.096217 2.462913 5.634385 42 H 4.202042 2.490254 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614607 11.875689 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982603 3.592242 2.540349 1.555754 0.000000 16 C 4.080956 3.709535 3.552690 2.554554 1.394135 17 C 4.484292 4.662784 4.679484 3.816354 2.384609 18 C 4.846719 5.426295 5.059617 4.341483 2.786105 19 C 4.738306 5.332648 4.409822 3.854221 2.431253 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424267 22 C 6.771680 5.504811 3.566056 2.556314 3.607072 23 C 8.789598 7.190645 5.612025 4.708107 5.824187 24 C 8.969952 7.610519 5.671263 4.773333 5.745746 25 C 10.326183 9.035964 6.991589 6.140969 7.019852 26 C 11.444771 10.011463 8.102978 7.267982 8.220792 27 C 12.703115 11.331788 9.338376 8.525722 9.415232 28 C 12.949282 11.760141 9.600233 8.809932 9.569665 29 C 11.978230 10.948856 8.688762 7.912519 8.566129 30 C 10.639349 9.578981 7.349576 6.542396 7.238586 31 C 14.318977 13.167665 10.972410 10.203262 10.922442 32 H 1.077318 3.125869 4.441213 5.198781 4.726861 33 H 3.142801 1.075935 2.841031 3.309728 3.996251 34 H 4.281666 3.495583 3.790405 2.785531 2.174619 35 H 5.599708 6.360158 6.128322 5.423265 3.867540 36 H 5.842642 5.198211 2.903961 2.186777 2.666125 37 H 9.628326 7.918283 6.519015 5.651598 6.784248 38 H 11.430531 9.852879 8.139591 7.309682 8.353103 39 H 13.576562 12.120233 10.213647 9.408486 10.341520 40 H 12.356110 11.481291 9.143662 8.407659 8.940223 41 H 9.922884 9.026772 6.719927 5.935852 6.508844 42 H 3.739354 3.331385 1.083231 2.176010 2.844276 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811414 2.398479 1.384451 0.000000 20 C 2.389217 2.707603 2.355043 1.365795 0.000000 21 C 3.549210 4.676605 4.973373 4.270906 2.989841 22 C 4.494094 5.664224 6.081250 5.487407 4.281289 23 C 6.429541 7.627071 8.221852 7.786367 6.640502 24 C 6.543477 7.632166 7.996585 7.391347 6.289060 25 C 7.848121 8.849354 9.095746 8.427549 7.403949 26 C 8.959181 9.998086 10.338850 9.741066 8.707617 27 C 10.183668 11.160563 11.411632 10.768261 9.792001 28 C 10.425178 11.300925 11.382513 10.643298 9.750261 29 C 9.494050 10.304607 10.271426 9.460021 8.610633 30 C 8.171557 9.038178 9.071765 8.280076 7.361718 31 C 11.783902 12.612355 12.633548 11.873589 11.033587 32 H 4.727984 4.846739 5.039863 5.007639 4.812169 33 H 4.037111 5.143730 6.065545 6.028656 5.070154 34 H 1.079258 2.126780 3.392348 3.889179 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947825 4.854804 4.842468 3.900622 2.686818 37 H 7.285807 8.490913 9.164017 8.798391 7.666071 38 H 8.994995 10.102194 10.580278 10.072939 8.995732 39 H 11.058412 12.059947 12.371587 11.771325 10.783254 40 H 9.913299 10.626422 10.454235 9.577034 8.820382 41 H 7.513234 8.310519 8.230650 7.364825 6.487225 42 H 4.061061 5.005065 5.089437 4.185908 2.943430 43 H 4.396166 5.619776 6.097686 5.469472 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792878 3.598273 2.551316 1.467603 0.000000 26 C 6.004958 4.716507 3.012221 2.499927 1.397113 27 C 7.201067 5.971520 4.393673 3.765454 2.413318 28 C 7.394763 6.315429 5.204134 4.250743 2.783362 29 C 6.455533 5.537605 4.960281 3.745630 2.413882 30 C 5.092599 4.157186 3.788728 2.470788 1.398102 31 C 8.773317 7.727947 6.606780 5.678729 4.211372 32 H 6.502423 7.732752 9.810357 9.939825 11.272996 33 H 4.633325 5.291255 6.670196 7.267152 8.716172 34 H 3.878535 4.599704 6.240149 6.583238 7.950685 35 H 6.010105 7.079281 9.170714 8.914659 9.955235 36 H 1.080695 2.083324 4.442311 3.854861 4.912666 37 H 4.819436 3.473713 1.077452 2.232063 2.933629 38 H 6.184173 4.827420 2.704207 2.736313 2.159457 39 H 8.132165 6.856257 5.044681 4.638570 3.393261 40 H 6.936754 6.178776 5.902655 4.610815 3.394535 41 H 4.465579 3.770903 4.061393 2.659498 2.142540 42 H 2.684595 3.865847 6.051870 5.870066 7.065282 43 H 2.813234 3.526817 5.232934 5.433383 6.755119 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424151 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425278 13.664626 13.857841 12.840626 11.518288 33 H 9.578629 10.929123 11.474803 10.773135 9.402144 34 H 8.946409 10.225495 10.606855 9.789122 8.447523 35 H 11.194616 12.223450 12.142987 11.015369 9.868586 36 H 6.234871 7.305221 7.293868 6.206414 4.909559 37 H 2.874554 4.204852 5.250210 5.291664 4.305958 38 H 1.080133 2.124075 3.375576 3.866083 3.399033 39 H 2.140979 1.079809 2.151350 3.401733 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260637 9.410565 9.524246 8.513329 7.228000 43 H 7.753510 9.007538 9.373740 8.572773 7.247309 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894422 4.154526 0.000000 34 H 11.991988 5.008637 3.572865 0.000000 35 H 13.351957 5.625585 7.021258 4.248734 0.000000 36 H 8.610159 6.653139 5.401913 4.511809 5.828159 37 H 6.580266 10.666581 7.292624 6.987969 10.097979 38 H 4.566925 12.444671 9.315147 8.853440 11.463026 39 H 2.665387 14.558774 11.651939 11.032082 13.184552 40 H 2.667073 13.165000 11.392970 10.308022 11.141432 41 H 4.583015 10.754262 8.960370 7.902950 9.013909 42 H 10.847426 4.578905 3.826683 4.525827 6.122989 43 H 10.749832 5.144615 2.779310 4.438659 7.173341 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585774 2.201813 0.000000 39 H 8.302166 4.645019 2.446184 0.000000 40 H 6.530827 6.313303 4.946018 4.292149 0.000000 41 H 4.103912 4.788127 4.288537 4.944315 2.472273 42 H 2.671266 7.020532 8.426170 10.337853 8.855501 43 H 3.372046 6.051960 7.701589 9.822217 9.108647 41 42 43 41 H 0.000000 42 H 6.496073 0.000000 43 H 6.740316 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355793 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825035415 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473117756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000076 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2486. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1987 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2768 97. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001123 -0.000000144 -0.000000453 2 9 -0.000001807 0.000002674 0.000000612 3 9 0.000000961 -0.000000004 0.000000437 4 8 -0.000001536 0.000000054 -0.000000629 5 1 -0.000001733 0.000000640 -0.000000287 6 7 -0.000002280 -0.000000311 -0.000001321 7 7 -0.000001022 -0.000000613 -0.000000594 8 7 -0.000001202 -0.000000772 -0.000001047 9 7 0.000000699 -0.000000324 -0.000000093 10 7 0.000003718 -0.000000765 0.000001031 11 6 -0.000001719 -0.000000369 -0.000000854 12 6 -0.000002326 -0.000000427 -0.000000912 13 6 -0.000000737 -0.000000884 -0.000000585 14 6 -0.000000784 0.000000071 -0.000000216 15 6 -0.000000350 0.000000376 0.000000371 16 6 -0.000001246 0.000001444 0.000000140 17 6 -0.000001172 0.000002140 0.000000615 18 6 -0.000000417 0.000001768 0.000000843 19 6 0.000000312 0.000001928 0.000000770 20 6 0.000000297 0.000000553 0.000000506 21 6 -0.000000004 -0.000000210 -0.000000135 22 6 -0.000000072 -0.000000199 -0.000000013 23 6 -0.000000398 -0.000000436 -0.000000624 24 6 0.000000423 -0.000000289 0.000000026 25 6 0.000001106 -0.000000374 0.000000155 26 6 0.000000891 -0.000000621 0.000000098 27 6 0.000001507 -0.000000464 0.000000346 28 6 0.000002487 -0.000000691 0.000000613 29 6 0.000002665 -0.000000545 0.000000965 30 6 0.000002017 -0.000000414 0.000000552 31 6 0.000003134 -0.000000726 0.000000836 32 1 -0.000001653 -0.000000221 -0.000000785 33 1 -0.000002604 -0.000000662 -0.000001331 34 1 -0.000001952 0.000001419 -0.000000021 35 1 -0.000000253 0.000002660 0.000001255 36 1 0.000000664 -0.000000212 0.000000191 37 1 -0.000000837 -0.000000441 -0.000000539 38 1 0.000000209 -0.000000671 -0.000000248 39 1 0.000001402 -0.000000778 0.000000138 40 1 0.000003368 -0.000000443 0.000001092 41 1 0.000002178 -0.000000291 0.000000701 42 1 0.000000029 -0.000001062 -0.000000565 43 1 -0.000000843 -0.000001365 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003718 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000067 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 66 DE= 9.09D-13 DEPred=-1.69D-11 R=-5.37D-02 Trust test=-5.37D-02 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00105 0.00320 0.00512 0.00617 0.00966 Eigenvalues --- 0.01171 0.01335 0.01515 0.01626 0.01842 Eigenvalues --- 0.01874 0.01897 0.01982 0.02096 0.02120 Eigenvalues --- 0.02125 0.02151 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02234 0.02254 0.02258 0.02292 Eigenvalues --- 0.02329 0.02444 0.02479 0.02503 0.02517 Eigenvalues --- 0.02699 0.03599 0.04708 0.05317 0.05524 Eigenvalues --- 0.05699 0.06417 0.06505 0.07260 0.07430 Eigenvalues --- 0.07951 0.08348 0.09146 0.12027 0.12784 Eigenvalues --- 0.14309 0.15766 0.15877 0.15953 0.15989 Eigenvalues --- 0.16004 0.16008 0.16018 0.16061 0.16111 Eigenvalues --- 0.16147 0.16706 0.19815 0.21610 0.22102 Eigenvalues --- 0.22907 0.23000 0.23116 0.23664 0.23819 Eigenvalues --- 0.23925 0.24301 0.24678 0.24927 0.25008 Eigenvalues --- 0.25151 0.25728 0.25861 0.26147 0.26575 Eigenvalues --- 0.28610 0.29212 0.32951 0.33971 0.34768 Eigenvalues --- 0.34914 0.35397 0.35544 0.35771 0.35846 Eigenvalues --- 0.35877 0.35922 0.35953 0.36164 0.36333 Eigenvalues --- 0.36438 0.36512 0.36801 0.38331 0.40824 Eigenvalues --- 0.41230 0.41469 0.42389 0.42719 0.42974 Eigenvalues --- 0.43824 0.45226 0.45884 0.46299 0.46499 Eigenvalues --- 0.46983 0.47175 0.47553 0.47682 0.50053 Eigenvalues --- 0.50294 0.52127 0.52294 0.52567 0.53372 Eigenvalues --- 0.53774 0.55003 0.55916 0.57289 0.57771 Eigenvalues --- 0.60663 0.66900 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.01016694D-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: 0.44673 0.55327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 -0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 -0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 -0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 -0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 -0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 -0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 -0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 -0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 0.00000 2.58098 R31 2.60205 -0.00000 -0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 -0.00000 0.00000 0.00000 2.04222 R33 2.65185 0.00000 0.00000 0.00000 0.00000 2.65185 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 0.00000 2.64203 R38 2.61226 0.00000 -0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 -0.00000 0.00000 -0.00000 2.04116 R40 2.64062 -0.00000 -0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 -0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 -0.00000 0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 -0.00000 0.00000 -0.00000 2.04088 R46 2.04027 0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D79 -3.08779 -0.00000 -0.00004 -0.00000 -0.00004 -3.08783 D80 0.05486 -0.00000 -0.00004 -0.00000 -0.00004 0.05482 D81 0.06421 -0.00000 -0.00005 -0.00000 -0.00005 0.06416 D82 -3.07632 -0.00000 -0.00004 -0.00000 -0.00005 -3.07637 D83 -3.13843 0.00000 0.00000 -0.00000 0.00000 -3.13843 D84 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 -0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D87 3.13860 0.00000 -0.00000 0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 -0.00000 0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13645 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.924469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233561 5.343779 7.762168 2 9 0 -0.194404 7.364169 1.412211 3 9 0 2.991355 10.101033 4.849275 4 8 0 2.755378 5.899210 5.089569 5 1 0 1.812177 5.708055 5.018229 6 7 0 4.877955 6.224321 1.533475 7 7 0 4.822033 8.232269 2.564658 8 7 0 4.703350 7.230557 3.463967 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131159 9.169923 15.925981 11 6 0 4.927772 7.576505 1.427355 12 6 0 4.727048 6.045527 2.830289 13 6 0 4.437386 7.514110 4.849487 14 6 0 2.941730 7.292268 5.172580 15 6 0 2.057497 8.057059 4.146132 16 6 0 1.276719 7.346046 3.235935 17 6 0 0.554453 8.056583 2.294857 18 6 0 0.537362 9.448234 2.270978 19 6 0 1.343658 10.155244 3.146609 20 6 0 2.095441 9.442820 4.036931 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230942 7.104865 7.620927 23 6 0 1.795329 5.502574 9.373655 24 6 0 1.660187 6.847936 9.749143 25 6 0 1.278786 7.323852 11.084019 26 6 0 1.083442 6.438395 12.146908 27 6 0 0.720729 6.909109 13.395007 28 6 0 0.549312 8.281625 13.593531 29 6 0 0.744320 9.176107 12.536714 30 6 0 1.106458 8.695384 11.293525 31 6 0 0.173856 8.771802 14.881153 32 1 0 5.052088 8.090966 0.489011 33 1 0 4.635052 5.108499 3.351013 34 1 0 1.258571 6.267417 3.203864 35 1 0 -0.148951 9.934312 1.583834 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646548 4.628499 9.985831 38 1 0 1.216408 5.374990 12.012084 39 1 0 0.571152 6.221925 14.214392 40 1 0 0.610961 10.236042 12.695239 41 1 0 1.258853 9.376321 10.469649 42 1 0 4.715618 8.544801 5.032928 43 1 0 5.023324 6.850323 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799905 4.446622 4.551622 0.965017 0.000000 6 N 6.823840 5.200268 5.438997 4.154135 4.670014 7 N 6.485190 5.219806 3.473203 4.011160 4.631512 8 N 5.304180 5.311831 3.617960 2.865251 3.618372 9 N 2.598219 7.655191 4.714030 4.189964 4.253677 10 N 9.320897 14.625808 11.546016 11.681501 11.607762 11 C 7.236968 5.126598 4.672524 4.576508 5.108073 12 C 5.570759 5.288710 4.851398 3.002205 3.660251 13 C 4.248634 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524225 3.609083 2.354641 2.456302 2.517648 16 C 5.040973 2.343182 3.623920 2.777719 2.479173 17 C 6.330103 1.348810 4.079622 4.160378 3.809752 18 C 7.062352 2.369871 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847675 20 C 5.540633 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694515 22 C 1.766743 6.670659 4.151784 2.852439 2.983367 23 C 1.677544 8.414819 6.560970 4.408220 4.360304 24 C 2.557208 8.556310 6.030204 4.879667 4.868674 25 C 3.983338 9.783445 7.036879 6.335879 6.299930 26 C 4.663357 10.850054 8.385136 7.272697 7.202952 27 C 6.038856 12.026302 9.400727 8.610458 8.532538 28 C 6.743324 12.238439 9.259365 9.102746 9.041786 29 C 6.300862 11.310124 8.062343 8.381072 8.348373 30 C 4.997409 10.055085 6.859814 7.001899 6.985808 31 C 8.165395 13.547304 10.504463 10.525737 10.456956 32 H 8.269822 5.376450 5.224834 5.589616 6.057153 33 H 5.028003 5.671918 5.465521 2.679735 3.332822 34 H 4.752036 2.554217 4.517358 2.435547 1.977696 35 H 8.057368 2.576268 4.533478 6.083367 5.788121 36 H 3.748025 6.102452 2.178263 3.367578 3.651474 37 H 2.408503 9.185856 7.625047 5.178570 5.086251 38 H 4.370052 10.876789 8.763090 7.110868 7.027082 39 H 6.720560 12.875816 10.421626 9.388151 9.293741 40 H 7.134581 11.670603 8.200223 9.014036 8.993446 41 H 4.953979 9.391374 5.925823 6.578385 6.593962 42 H 4.884251 6.213840 2.329950 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280696 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033018 16 C 4.138301 3.715542 3.436151 5.578207 12.897516 17 C 4.757054 4.279708 4.388905 6.619118 13.693689 18 C 5.456948 4.463544 4.867933 6.859409 13.674191 19 C 5.526809 4.016914 4.465651 6.151650 12.901871 20 C 4.936437 3.326759 3.467504 5.038746 12.098832 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696201 5.792293 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354731 2.431135 5.370337 26 C 11.273381 10.441004 9.440589 3.704971 4.818495 27 C 12.587589 11.656239 10.704679 4.844014 3.498975 28 C 12.977465 11.827706 10.998583 5.044045 2.586975 29 C 12.119045 10.814827 10.088301 4.204654 3.500519 30 C 10.751228 9.498057 8.739870 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865340 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047838 34 H 3.986477 4.119161 3.586334 5.784297 13.122810 35 H 6.247908 5.345058 5.864300 7.791814 14.362513 36 H 6.181414 4.673202 4.143823 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685711 38 H 11.132364 10.508018 9.416591 4.059976 5.615696 39 H 13.392319 12.562953 11.561316 5.803264 3.480441 40 H 12.605003 11.152440 10.535510 4.841792 3.482104 41 H 10.143383 8.746085 8.096200 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875692 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592242 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662787 4.679486 3.816355 2.384609 18 C 4.846728 5.426298 5.059619 4.341483 2.786106 19 C 4.738312 5.332650 4.409823 3.854221 2.431253 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824185 24 C 8.969954 7.610521 5.671265 4.773333 5.745744 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444780 10.011473 8.102991 7.267983 8.220783 27 C 12.703122 11.331797 9.338387 8.525723 9.415223 28 C 12.949283 11.760143 9.600234 8.809932 9.569660 29 C 11.978224 10.948851 8.688753 7.912517 8.566130 30 C 10.639344 9.578975 7.349565 6.542394 7.238588 31 C 14.318978 13.167667 10.972411 10.203261 10.922438 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281674 3.495586 3.790406 2.785532 2.174619 35 H 5.599719 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651597 6.784246 38 H 11.430546 9.852896 8.139614 7.309685 8.353091 39 H 13.576573 12.120247 10.213665 9.408487 10.341509 40 H 12.356099 11.481281 9.143646 8.407656 8.940228 41 H 9.922872 9.026759 6.719905 5.935848 6.508853 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811415 2.398479 1.384451 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989840 22 C 4.494092 5.664221 6.081246 5.487404 4.281287 23 C 6.429537 7.627065 8.221846 7.786363 6.640499 24 C 6.543473 7.632159 7.996577 7.391341 6.289057 25 C 7.848116 8.849346 9.095736 8.427542 7.403945 26 C 8.959164 9.998063 10.338827 9.741050 8.707608 27 C 10.183652 11.160541 11.411608 10.768244 9.791992 28 C 10.425172 11.300915 11.382501 10.643289 9.750256 29 C 9.494054 10.304612 10.271428 9.460020 8.610632 30 C 8.171564 9.038185 9.071770 8.280078 7.361719 31 C 11.783895 12.612344 12.633535 11.873578 11.033581 32 H 4.727992 4.846750 5.039875 5.007647 4.812173 33 H 4.037110 5.143730 6.065546 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889179 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900619 2.686816 37 H 7.285803 8.490908 9.164011 8.798386 7.666068 38 H 8.994970 10.102159 10.580245 10.072917 8.995721 39 H 11.058390 12.059915 12.371555 11.771303 10.783243 40 H 9.913311 10.626437 10.454247 9.577040 8.820384 41 H 7.513252 8.310542 8.230670 7.364837 6.487231 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792878 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272998 33 H 4.633325 5.291256 6.670198 7.267154 8.716175 34 H 3.878534 4.599702 6.240145 6.583234 7.950679 35 H 6.010101 7.079276 9.170706 8.914649 9.955222 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184178 4.827422 2.704207 2.736313 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684595 3.865847 6.051871 5.870068 7.065284 43 H 2.813235 3.526818 5.232936 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424151 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425285 13.664633 13.857842 12.840621 11.518283 33 H 9.578639 10.929132 11.474806 10.773130 9.402139 34 H 8.946392 10.225479 10.606849 9.789128 8.447530 35 H 11.194586 12.223420 12.142972 11.015371 9.868591 36 H 6.234873 7.305223 7.293867 6.206410 4.909555 37 H 2.874555 4.204854 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260652 9.410579 9.524247 8.513317 7.227986 43 H 7.753531 9.007556 9.373743 8.572762 7.247296 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008646 3.572865 0.000000 35 H 13.351941 5.625600 7.021259 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511808 5.828154 37 H 6.580270 10.666582 7.292625 6.987964 10.097971 38 H 4.566925 12.444685 9.315165 8.853414 11.462985 39 H 2.665387 14.558784 11.651953 11.032059 13.184512 40 H 2.667073 13.164990 11.392961 10.308034 11.141446 41 H 4.583015 10.754251 8.960358 7.902969 9.013932 42 H 10.847427 4.578904 3.826683 4.525829 6.122991 43 H 10.749836 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201811 0.000000 39 H 8.302169 4.645020 2.446184 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103903 4.788131 4.288538 4.944315 2.472273 42 H 2.671266 7.020532 8.426197 10.337874 8.855479 43 H 3.372047 6.051961 7.701624 9.822244 9.108625 41 42 43 41 H 0.000000 42 H 6.496044 0.000000 43 H 6.740287 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825093360 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473175763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000042 -0.000023 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3338 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1711 541. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001095 -0.000000220 -0.000000501 2 9 -0.000001825 0.000002690 0.000000644 3 9 0.000000893 0.000000023 0.000000370 4 8 -0.000001601 0.000000079 -0.000000588 5 1 -0.000001671 0.000000656 -0.000000342 6 7 -0.000002473 -0.000000370 -0.000001146 7 7 -0.000000933 -0.000000566 -0.000000653 8 7 -0.000001273 -0.000000698 -0.000000857 9 7 0.000000662 -0.000000383 0.000000074 10 7 0.000003689 -0.000000752 0.000001091 11 6 -0.000001679 -0.000000348 -0.000000843 12 6 -0.000002153 -0.000000570 -0.000001147 13 6 -0.000000659 -0.000000867 -0.000000711 14 6 -0.000000744 -0.000000043 -0.000000222 15 6 -0.000000514 0.000000640 0.000000191 16 6 -0.000001257 0.000001409 0.000000212 17 6 -0.000001150 0.000001965 0.000000607 18 6 -0.000000407 0.000001898 0.000000828 19 6 0.000000424 0.000001862 0.000000879 20 6 0.000000283 0.000000511 0.000000512 21 6 -0.000000030 -0.000000180 0.000000046 22 6 -0.000000051 -0.000000123 -0.000000195 23 6 -0.000000483 -0.000000365 -0.000000433 24 6 0.000000443 -0.000000285 -0.000000107 25 6 0.000001114 -0.000000472 0.000000212 26 6 0.000000908 -0.000000594 0.000000078 27 6 0.000001564 -0.000000613 0.000000294 28 6 0.000002446 -0.000000604 0.000000675 29 6 0.000002658 -0.000000516 0.000000849 30 6 0.000001990 -0.000000380 0.000000605 31 6 0.000003174 -0.000000733 0.000000785 32 1 -0.000001661 -0.000000208 -0.000000766 33 1 -0.000002565 -0.000000632 -0.000001344 34 1 -0.000001922 0.000001423 -0.000000035 35 1 -0.000000233 0.000002663 0.000001239 36 1 0.000000697 -0.000000258 0.000000164 37 1 -0.000000829 -0.000000409 -0.000000546 38 1 0.000000232 -0.000000639 -0.000000236 39 1 0.000001413 -0.000000770 0.000000150 40 1 0.000003352 -0.000000453 0.000001092 41 1 0.000002157 -0.000000306 0.000000697 42 1 0.000000000 -0.000001099 -0.000000560 43 1 -0.000000889 -0.000001363 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000038 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 67 DE= -1.96D-11 DEPred=-1.92D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00102 0.00347 0.00526 0.00620 0.00963 Eigenvalues --- 0.01175 0.01340 0.01516 0.01626 0.01842 Eigenvalues --- 0.01873 0.01895 0.01990 0.02090 0.02119 Eigenvalues --- 0.02126 0.02148 0.02183 0.02189 0.02223 Eigenvalues --- 0.02226 0.02234 0.02254 0.02258 0.02293 Eigenvalues --- 0.02318 0.02437 0.02482 0.02500 0.02508 Eigenvalues --- 0.02701 0.03600 0.04701 0.05330 0.05512 Eigenvalues --- 0.05724 0.06431 0.06547 0.07287 0.07415 Eigenvalues --- 0.07953 0.08345 0.09143 0.11880 0.12761 Eigenvalues --- 0.14193 0.15765 0.15901 0.15957 0.15984 Eigenvalues --- 0.16004 0.16006 0.16019 0.16061 0.16112 Eigenvalues --- 0.16148 0.16698 0.19870 0.21519 0.22088 Eigenvalues --- 0.22903 0.23003 0.23125 0.23690 0.23835 Eigenvalues --- 0.23928 0.24313 0.24690 0.24926 0.25007 Eigenvalues --- 0.25158 0.25728 0.25863 0.26147 0.26584 Eigenvalues --- 0.28601 0.29229 0.32958 0.33875 0.34750 Eigenvalues --- 0.34921 0.35451 0.35541 0.35779 0.35847 Eigenvalues --- 0.35878 0.35920 0.35954 0.36159 0.36333 Eigenvalues --- 0.36439 0.36514 0.36823 0.38411 0.40837 Eigenvalues --- 0.41220 0.41520 0.42420 0.42735 0.42974 Eigenvalues --- 0.43876 0.45233 0.45831 0.46282 0.46501 Eigenvalues --- 0.46979 0.47188 0.47546 0.47678 0.50103 Eigenvalues --- 0.50352 0.52157 0.52304 0.52571 0.53385 Eigenvalues --- 0.53839 0.54953 0.56022 0.57346 0.57858 Eigenvalues --- 0.60687 0.66940 1.28905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-9.49635609D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02035140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65185 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94972 0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03512 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08078 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 -0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00000 -0.00000 -0.34842 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00000 0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 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0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D79 -3.08783 -0.00000 0.00000 -0.00000 -0.00000 -3.08784 D80 0.05482 -0.00000 0.00000 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0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-6.588899D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233562 5.343779 7.762168 2 9 0 -0.194405 7.364168 1.412212 3 9 0 2.991354 10.101033 4.849275 4 8 0 2.755379 5.899211 5.089570 5 1 0 1.812178 5.708055 5.018228 6 7 0 4.877954 6.224321 1.533475 7 7 0 4.822032 8.232269 2.564657 8 7 0 4.703350 7.230557 3.463967 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131161 9.169923 15.925980 11 6 0 4.927770 7.576505 1.427355 12 6 0 4.727048 6.045527 2.830289 13 6 0 4.437387 7.514110 4.849487 14 6 0 2.941731 7.292269 5.172581 15 6 0 2.057498 8.057058 4.146132 16 6 0 1.276719 7.346045 3.235936 17 6 0 0.554452 8.056582 2.294858 18 6 0 0.537361 9.448234 2.270978 19 6 0 1.343657 10.155244 3.146610 20 6 0 2.095440 9.442819 4.036931 21 6 0 2.587087 7.820918 6.500031 22 6 0 2.230943 7.104865 7.620927 23 6 0 1.795330 5.502575 9.373655 24 6 0 1.660188 6.847937 9.749143 25 6 0 1.278786 7.323853 11.084019 26 6 0 1.083439 6.438395 12.146907 27 6 0 0.720726 6.909108 13.395006 28 6 0 0.549311 8.281624 13.593530 29 6 0 0.744322 9.176108 12.536715 30 6 0 1.106460 8.695384 11.293525 31 6 0 0.173855 8.771802 14.881152 32 1 0 5.052085 8.090966 0.489010 33 1 0 4.635054 5.108500 3.351013 34 1 0 1.258572 6.267416 3.203865 35 1 0 -0.148951 9.934311 1.583834 36 1 0 2.595198 8.894971 6.619389 37 1 0 1.646548 4.628500 9.985831 38 1 0 1.216404 5.374990 12.012082 39 1 0 0.571147 6.221924 14.214390 40 1 0 0.610965 10.236042 12.695240 41 1 0 1.258857 9.376322 10.469650 42 1 0 4.715619 8.544802 5.032928 43 1 0 5.023325 6.850323 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200267 5.438997 4.154135 4.670012 7 N 6.485189 5.219805 3.473203 4.011160 4.631510 8 N 5.304180 5.311831 3.617961 2.865250 3.618372 9 N 2.598219 7.655190 4.714029 4.189964 4.253677 10 N 9.320896 14.625806 11.546015 11.681501 11.607762 11 C 7.236967 5.126596 4.672525 4.576508 5.108071 12 C 5.570759 5.288710 4.851398 3.002205 3.660250 13 C 4.248634 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812637 19 C 6.726478 3.628206 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816461 2.843826 2.389704 2.694516 22 C 1.766743 6.670658 4.151783 2.852438 2.983368 23 C 1.677543 8.414817 6.560968 4.408219 4.360304 24 C 2.557208 8.556309 6.030202 4.879667 4.868674 25 C 3.983337 9.783443 7.036878 6.335878 6.299931 26 C 4.663357 10.850051 8.385135 7.272696 7.202952 27 C 6.038856 12.026300 9.400726 8.610457 8.532538 28 C 6.743324 12.238437 9.259364 9.102745 9.041786 29 C 6.300862 11.310123 8.062342 8.381072 8.348374 30 C 4.997409 10.055085 6.859813 7.001898 6.985809 31 C 8.165394 13.547302 10.504462 10.525737 10.456956 32 H 8.269821 5.376448 5.224834 5.589616 6.057151 33 H 5.028003 5.671918 5.465521 2.679735 3.332821 34 H 4.752035 2.554217 4.517358 2.435547 1.977695 35 H 8.057367 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178262 3.367578 3.651475 37 H 2.408502 9.185855 7.625046 5.178570 5.086251 38 H 4.370052 10.876785 8.763089 7.110867 7.027082 39 H 6.720560 12.875813 10.421625 9.388150 9.293741 40 H 7.134581 11.670604 8.200222 9.014036 8.993447 41 H 4.953979 9.391375 5.925822 6.578385 6.593964 42 H 4.884251 6.213840 2.329951 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017667 0.000000 10 N 15.521341 14.280696 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189735 2.854643 4.635812 12.033018 16 C 4.138300 3.715542 3.436151 5.578206 12.897514 17 C 4.757053 4.279707 4.388904 6.619117 13.693687 18 C 5.456947 4.463543 4.867932 6.859408 13.674189 19 C 5.526809 4.016913 4.465652 6.151649 12.901870 20 C 4.936437 3.326759 3.467504 5.038745 12.098831 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455289 7.935654 6.809326 2.298158 7.752017 24 C 8.845344 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273381 10.441005 9.440589 3.704971 4.818495 27 C 12.587589 11.656239 10.704679 4.844014 3.498975 28 C 12.977464 11.827706 10.998583 5.044045 2.586975 29 C 12.119045 10.814827 10.088301 4.204654 3.500518 30 C 10.751228 9.498057 8.739869 2.823618 4.818354 31 C 14.379802 13.175458 12.379172 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047838 34 H 3.986476 4.119161 3.586334 5.784296 13.122808 35 H 6.247907 5.345057 5.864299 7.791813 14.362512 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685710 38 H 11.132364 10.508018 9.416592 4.059976 5.615696 39 H 13.392319 12.562953 11.561317 5.803264 3.480441 40 H 12.605003 11.152439 10.535509 4.841792 3.482103 41 H 10.143383 8.746084 8.096199 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939039 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982605 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709537 3.552691 2.554554 1.394135 17 C 4.484300 4.662787 4.679485 3.816354 2.384609 18 C 4.846726 5.426298 5.059618 4.341483 2.786105 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789599 7.190647 5.612026 4.708106 5.824184 24 C 8.969953 7.610521 5.671265 4.773333 5.745743 25 C 10.326184 9.035966 6.991591 6.140968 7.019847 26 C 11.444780 10.011473 8.102991 7.267983 8.220782 27 C 12.703122 11.331797 9.338388 8.525723 9.415222 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978224 10.948851 8.688753 7.912517 8.566130 30 C 10.639343 9.578975 7.349565 6.542394 7.238588 31 C 14.318978 13.167667 10.972411 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495586 3.790407 2.785532 2.174619 35 H 5.599717 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628326 7.918284 6.519015 5.651596 6.784245 38 H 11.430545 9.852896 8.139615 7.309685 8.353089 39 H 13.576573 12.120247 10.213666 9.408487 10.341507 40 H 12.356099 11.481281 9.143646 8.407656 8.940228 41 H 9.922871 9.026759 6.719905 5.935848 6.508853 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270905 2.989840 22 C 4.494091 5.664220 6.081245 5.487404 4.281287 23 C 6.429536 7.627063 8.221844 7.786362 6.640498 24 C 6.543472 7.632158 7.996576 7.391341 6.289056 25 C 7.848115 8.849344 9.095735 8.427541 7.403945 26 C 8.959162 9.998061 10.338825 9.741049 8.707607 27 C 10.183651 11.160538 11.411606 10.768243 9.791991 28 C 10.425171 11.300914 11.382500 10.643288 9.750255 29 C 9.494054 10.304611 10.271428 9.460020 8.610632 30 C 8.171563 9.038185 9.071770 8.280078 7.361719 31 C 11.783894 12.612343 12.633534 11.873577 11.033580 32 H 4.727991 4.846749 5.039873 5.007646 4.812172 33 H 4.037110 5.143730 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686817 37 H 7.285802 8.490906 9.164010 8.798386 7.666067 38 H 8.994967 10.102156 10.580242 10.072915 8.995720 39 H 11.058388 12.059912 12.371552 11.771302 10.783242 40 H 9.913311 10.626438 10.454247 9.577040 8.820385 41 H 7.513253 8.310543 8.230671 7.364838 6.487232 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004959 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732753 9.810359 9.939826 11.272997 33 H 4.633325 5.291256 6.670198 7.267154 8.716175 34 H 3.878534 4.599702 6.240144 6.583233 7.950678 35 H 6.010102 7.079276 9.170705 8.914648 9.955222 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704206 2.736314 2.159458 39 H 8.132167 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684595 3.865847 6.051871 5.870068 7.065284 43 H 2.813235 3.526818 5.232937 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425285 13.664632 13.857842 12.840621 11.518282 33 H 9.578640 10.929132 11.474806 10.773130 9.402139 34 H 8.946390 10.225477 10.606848 9.789127 8.447530 35 H 11.194584 12.223418 12.142971 11.015371 9.868591 36 H 6.234873 7.305223 7.293867 6.206410 4.909555 37 H 2.874554 4.204854 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260653 9.410580 9.524248 8.513317 7.227986 43 H 7.753532 9.007557 9.373744 8.572762 7.247296 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991980 5.008645 3.572866 0.000000 35 H 13.351940 5.625597 7.021259 4.248734 0.000000 36 H 8.610158 6.653139 5.401912 4.511808 5.828155 37 H 6.580270 10.666581 7.292624 6.987963 10.097970 38 H 4.566925 12.444684 9.315165 8.853411 11.462982 39 H 2.665387 14.558784 11.651953 11.032057 13.184510 40 H 2.667073 13.164989 11.392961 10.308035 11.141447 41 H 4.583015 10.754250 8.960358 7.902970 9.013934 42 H 10.847427 4.578904 3.826683 4.525829 6.122991 43 H 10.749837 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201810 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103903 4.788131 4.288538 4.944315 2.472272 42 H 2.671266 7.020532 8.426198 10.337875 8.855479 43 H 3.372047 6.051962 7.701626 9.822246 9.108625 41 42 43 41 H 0.000000 42 H 6.496044 0.000000 43 H 6.740286 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826269334 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474351713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2272 1521. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1690 218. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 1 cycles NFock= 1 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 -0.000001072 -0.000000242 -0.000000580 2 9 -0.000001792 0.000002725 0.000000681 3 9 0.000000858 -0.000000030 0.000000297 4 8 -0.000001534 0.000000068 -0.000000596 5 1 -0.000001737 0.000000654 -0.000000318 6 7 -0.000002416 -0.000000318 -0.000001160 7 7 -0.000000937 -0.000000570 -0.000000661 8 7 -0.000001282 -0.000000700 -0.000000851 9 7 0.000000613 -0.000000162 0.000000104 10 7 0.000003725 -0.000000730 0.000001102 11 6 -0.000001635 -0.000000375 -0.000000852 12 6 -0.000002222 -0.000000574 -0.000001160 13 6 -0.000000709 -0.000000887 -0.000000728 14 6 -0.000000645 -0.000000036 -0.000000328 15 6 -0.000000595 0.000000758 0.000000131 16 6 -0.000001274 0.000001373 0.000000225 17 6 -0.000001130 0.000002143 0.000000548 18 6 -0.000000214 0.000002245 0.000001023 19 6 0.000000325 0.000000944 0.000000808 20 6 0.000000208 0.000000928 0.000000449 21 6 0.000000043 -0.000000120 -0.000000216 22 6 -0.000000105 -0.000000333 -0.000000052 23 6 -0.000000504 -0.000000331 -0.000000321 24 6 0.000000422 -0.000000538 0.000000056 25 6 0.000001114 -0.000000442 0.000000185 26 6 0.000000943 -0.000000598 0.000000109 27 6 0.000001615 -0.000000588 0.000000305 28 6 0.000002432 -0.000000592 0.000000741 29 6 0.000002609 -0.000000533 0.000000860 30 6 0.000001943 -0.000000391 0.000000574 31 6 0.000003162 -0.000000766 0.000000726 32 1 -0.000001643 -0.000000212 -0.000000755 33 1 -0.000002580 -0.000000648 -0.000001337 34 1 -0.000001920 0.000001398 -0.000000041 35 1 -0.000000211 0.000002624 0.000001288 36 1 0.000000682 -0.000000136 0.000000187 37 1 -0.000000829 -0.000000408 -0.000000545 38 1 0.000000264 -0.000000642 -0.000000232 39 1 0.000001449 -0.000000771 0.000000153 40 1 0.000003325 -0.000000441 0.000001079 41 1 0.000002126 -0.000000300 0.000000680 42 1 -0.000000000 -0.000001067 -0.000000543 43 1 -0.000000872 -0.000001382 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003725 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000073 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 68 Trust test= 0.00D+00 RLast= 5.98D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00094 0.00384 0.00563 0.00613 0.01004 Eigenvalues --- 0.01167 0.01353 0.01491 0.01628 0.01771 Eigenvalues --- 0.01843 0.01885 0.02045 0.02071 0.02116 Eigenvalues --- 0.02128 0.02147 0.02183 0.02190 0.02212 Eigenvalues --- 0.02230 0.02235 0.02254 0.02258 0.02289 Eigenvalues --- 0.02318 0.02426 0.02481 0.02498 0.02516 Eigenvalues --- 0.02707 0.03601 0.04697 0.05411 0.05527 Eigenvalues --- 0.05832 0.06435 0.06585 0.07291 0.07479 Eigenvalues --- 0.07963 0.08357 0.09112 0.12036 0.12765 Eigenvalues --- 0.14154 0.15773 0.15891 0.15957 0.15988 Eigenvalues --- 0.16004 0.16006 0.16019 0.16062 0.16104 Eigenvalues --- 0.16144 0.16702 0.19839 0.21444 0.22072 Eigenvalues --- 0.22802 0.23000 0.23111 0.23662 0.23812 Eigenvalues --- 0.23971 0.24303 0.24647 0.24954 0.25006 Eigenvalues --- 0.25162 0.25744 0.25857 0.26152 0.26590 Eigenvalues --- 0.28617 0.29215 0.32919 0.33977 0.34737 Eigenvalues --- 0.34929 0.35449 0.35546 0.35781 0.35849 Eigenvalues --- 0.35878 0.35919 0.35954 0.36170 0.36332 Eigenvalues --- 0.36443 0.36522 0.36861 0.38588 0.40830 Eigenvalues --- 0.41165 0.41509 0.42483 0.42759 0.42974 Eigenvalues --- 0.43708 0.45253 0.45970 0.46342 0.46468 Eigenvalues --- 0.46980 0.47158 0.47578 0.47704 0.50080 Eigenvalues --- 0.50252 0.52114 0.52283 0.52582 0.53416 Eigenvalues --- 0.53894 0.54870 0.56031 0.57297 0.57958 Eigenvalues --- 0.60707 0.67031 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.20302691D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.35088426D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011161 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 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60194 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94972 -0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08678 A42 2.16034 -0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22991 A52 1.99345 0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08346 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00001 -0.00001 3.08077 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00001 -0.00001 3.13753 D5 -2.84920 -0.00000 0.00000 0.00002 0.00002 -2.84918 D6 -0.76900 -0.00000 0.00000 0.00002 0.00002 -0.76898 D7 1.31436 0.00000 0.00000 0.00002 0.00002 1.31438 D8 0.00320 -0.00000 0.00000 -0.00001 -0.00001 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 0.00001 0.00001 -0.01133 D11 3.13329 0.00000 0.00000 0.00001 0.00001 3.13330 D12 -0.01282 -0.00000 0.00000 0.00001 0.00001 -0.01281 D13 -3.04076 -0.00000 0.00000 0.00002 0.00002 -3.04074 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 0.00000 0.00000 -0.00001 -0.00001 0.01599 D17 -3.12847 0.00000 0.00000 -0.00001 -0.00001 -3.12848 D18 3.03160 0.00000 0.00000 -0.00002 -0.00002 3.03158 D19 -0.11287 0.00000 0.00000 -0.00002 -0.00002 -0.11289 D20 1.75915 0.00000 0.00000 -0.00001 -0.00001 1.75915 D21 -0.34842 0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93117 D25 0.83856 0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00800 D27 -3.08117 0.00000 0.00000 0.00002 0.00002 -3.08115 D28 -0.00649 -0.00000 0.00000 -0.00001 -0.00001 -0.00650 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00001 -0.00001 -0.06872 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00001 -0.00001 1.95887 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00001 -0.00001 -2.21053 D44 1.01783 -0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10490 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02666 D47 -1.94531 0.00000 0.00000 0.00001 0.00001 -1.94530 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20632 D49 2.24378 0.00000 0.00000 0.00001 0.00001 2.24379 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00001 0.00001 -3.08644 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 -0.00000 -0.00000 3.05218 D55 0.04036 0.00000 0.00000 -0.00001 -0.00001 0.04034 D56 3.13504 -0.00000 0.00000 -0.00002 -0.00002 3.13502 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00001 -0.00001 0.07877 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05234 D61 0.05310 0.00000 0.00000 0.00001 0.00001 0.05311 D62 -3.13533 0.00000 0.00000 0.00001 0.00001 -3.13531 D63 -3.10146 0.00000 0.00000 -0.00001 -0.00001 -3.10146 D64 0.08400 0.00000 0.00000 -0.00001 -0.00001 0.08399 D65 0.08767 0.00000 0.00000 -0.00001 -0.00001 0.08766 D66 -3.01006 0.00000 0.00000 -0.00001 -0.00001 -3.01007 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00001 0.00001 -0.04437 D71 0.08639 0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 0.00001 0.00001 -3.06509 D74 0.01698 0.00000 0.00000 -0.00001 -0.00001 0.01697 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00002 0.00002 -3.13288 D78 -0.00114 0.00000 0.00000 0.00001 0.00001 -0.00113 D79 -3.08784 0.00000 0.00000 0.00017 0.00017 -3.08766 D80 0.05482 0.00000 0.00000 0.00017 0.00017 0.05499 D81 0.06416 0.00000 0.00000 0.00018 0.00018 0.06434 D82 -3.07637 0.00000 0.00000 0.00017 0.00017 -3.07620 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.00774 -0.00000 0.00000 0.00001 0.00001 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13491 0.00000 0.00000 0.00002 0.00002 -3.13490 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13645 -0.00000 0.00000 -0.00001 -0.00001 3.13644 D94 -0.00386 -0.00000 0.00000 -0.00001 -0.00001 -0.00387 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13935 -0.00000 0.00000 -0.00001 -0.00001 3.13934 D98 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000681 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-8.139028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233494 5.343777 7.762159 2 9 0 -0.194359 7.364245 1.412159 3 9 0 2.991387 10.101036 4.849295 4 8 0 2.755322 5.899214 5.089564 5 1 0 1.812120 5.708081 5.018197 6 7 0 4.877918 6.224284 1.533488 7 7 0 4.822050 8.232230 2.564677 8 7 0 4.703344 7.230518 3.463984 9 7 0 1.900398 7.716659 8.766762 10 7 0 -0.131111 9.169909 15.926007 11 6 0 4.927768 7.576468 1.427372 12 6 0 4.727018 6.045489 2.830301 13 6 0 4.437373 7.514073 4.849501 14 6 0 2.941707 7.292267 5.172581 15 6 0 2.057503 8.057082 4.146125 16 6 0 1.276728 7.346086 3.235912 17 6 0 0.554499 8.056641 2.294819 18 6 0 0.537446 9.448293 2.270935 19 6 0 1.343737 10.155284 3.146586 20 6 0 2.095478 9.442842 4.036927 21 6 0 2.587065 7.820917 6.500033 22 6 0 2.230902 7.104865 7.620923 23 6 0 1.795276 5.502575 9.373650 24 6 0 1.660160 6.847938 9.749142 25 6 0 1.278773 7.323850 11.084024 26 6 0 1.083626 6.438406 12.146960 27 6 0 0.720929 6.909118 13.395065 28 6 0 0.549329 8.281617 13.593546 29 6 0 0.744142 9.176086 12.536682 30 6 0 1.106266 8.695366 11.293488 31 6 0 0.173892 8.771792 14.881174 32 1 0 5.052093 8.090929 0.489030 33 1 0 4.635008 5.108461 3.351023 34 1 0 1.258562 6.267458 3.203837 35 1 0 -0.148833 9.934386 1.583769 36 1 0 2.595199 8.894969 6.619395 37 1 0 1.646472 4.628504 9.985826 38 1 0 1.216748 5.375017 12.012171 39 1 0 0.571508 6.221946 14.214488 40 1 0 0.610642 10.236008 12.695173 41 1 0 1.258512 9.376292 10.469575 42 1 0 4.715627 8.544757 5.032950 43 1 0 5.023286 6.850269 5.481726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092197 0.000000 3 F 5.629449 5.427053 0.000000 4 O 2.779134 4.936622 4.215301 0.000000 5 H 2.799930 4.446610 4.551621 0.965016 0.000000 6 N 6.823827 5.200214 5.439006 4.154125 4.669987 7 N 6.485184 5.219775 3.473217 4.011157 4.631498 8 N 5.304174 5.311813 3.617976 2.865251 3.618365 9 N 2.598220 7.655220 4.714028 4.189963 4.253695 10 N 9.320893 14.625874 11.546018 11.681500 11.607787 11 C 7.236957 5.126545 4.672534 4.576499 5.108048 12 C 5.570752 5.288686 4.851413 3.002206 3.660240 13 C 4.248629 5.769810 2.963655 2.344076 3.190928 14 C 3.317242 4.897026 2.827749 1.407916 1.951781 15 C 4.524235 3.609082 2.354642 2.456302 2.517643 16 C 5.040988 2.343182 3.623922 2.777715 2.479162 17 C 6.330124 1.348810 4.079623 4.160374 3.809742 18 C 7.062378 2.369871 3.618818 5.045751 4.812632 19 C 6.726499 3.628205 2.370003 4.886908 4.847672 20 C 5.540644 4.056270 1.376886 3.755094 3.871901 21 C 2.802534 5.816471 2.843828 2.389702 2.694524 22 C 1.766745 6.670676 4.151783 2.852436 2.983383 23 C 1.677544 8.414856 6.560969 4.408221 4.360332 24 C 2.557208 8.556348 6.030201 4.879665 4.868697 25 C 3.983336 9.783492 7.036879 6.335878 6.299955 26 C 4.663356 10.850179 8.385126 7.272699 7.203010 27 C 6.038855 12.026425 9.400718 8.610459 8.532591 28 C 6.743321 12.238498 9.259366 9.102745 9.041811 29 C 6.300859 11.310108 8.062354 8.381068 8.348369 30 C 4.997406 10.055056 6.859826 7.001894 6.985798 31 C 8.165391 13.547367 10.504464 10.525736 10.456980 32 H 8.269810 5.376383 5.224839 5.589605 6.057123 33 H 5.027999 5.671908 5.465538 2.679745 3.332823 34 H 4.752051 2.554218 4.517360 2.435541 1.977683 35 H 8.057400 2.576266 4.533477 6.083365 5.788116 36 H 3.748027 6.102463 2.178260 3.367576 3.651480 37 H 2.408506 9.185897 7.625048 5.178575 5.086282 38 H 4.370051 10.876971 8.763070 7.110872 7.027168 39 H 6.720559 12.875986 10.421612 9.388155 9.293812 40 H 7.134578 11.670538 8.200242 9.014030 8.993422 41 H 4.953974 9.391270 5.925847 6.578376 6.593920 42 H 4.884244 6.213831 2.329964 3.293159 4.059225 43 H 3.905487 6.636969 3.885366 2.490372 3.439628 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963232 6.875153 6.017665 0.000000 10 N 15.521330 14.280693 13.506858 7.582463 0.000000 11 C 1.357257 1.317066 2.077940 7.940483 15.438320 12 C 1.317749 2.204864 1.344027 6.784110 14.312963 13 C 3.585189 2.425726 1.439028 4.671426 12.095529 14 C 4.258227 3.349684 2.454889 3.765976 11.340367 15 C 4.259080 3.189730 2.854645 4.635824 12.033039 16 C 4.138267 3.715523 3.436141 5.578225 12.897552 17 C 4.757006 4.279678 4.388888 6.619145 13.693747 18 C 5.456900 4.463510 4.867915 6.859444 13.674262 19 C 5.526779 4.016891 4.465642 6.151678 12.901928 20 C 4.936426 3.326755 3.467507 5.038760 12.098859 21 C 5.697703 4.544378 3.747640 2.370747 9.902385 22 C 6.696192 5.792290 4.838275 1.340325 8.877946 23 C 8.455276 7.935647 6.809317 2.298158 7.752012 24 C 8.845331 7.970593 6.993608 1.333215 6.837679 25 C 10.265263 9.271421 8.354724 2.431136 5.370335 26 C 11.273345 10.440966 9.440544 3.704968 4.818494 27 C 12.587555 11.656205 10.704639 4.844012 3.498974 28 C 12.977453 11.827702 10.998576 5.044046 2.586974 29 C 12.119056 10.814855 10.088328 4.204658 3.500519 30 C 10.751241 9.498088 8.739901 2.823624 4.818353 31 C 14.379790 13.175454 12.379163 6.440509 1.158965 32 H 2.146065 2.093131 3.116454 8.865332 16.319622 33 H 2.146508 3.226648 2.126160 6.603864 14.047828 34 H 3.986436 4.119139 3.586319 5.784313 13.122843 35 H 6.247849 5.345016 5.864276 7.791858 14.362609 36 H 6.181409 4.673203 4.143826 2.546045 9.701617 37 H 9.188621 8.839943 7.658287 3.329759 7.685696 38 H 11.132305 10.507951 9.416514 4.059969 5.615696 39 H 13.392271 12.562900 11.561255 5.803260 3.480440 40 H 12.605030 11.152490 10.535560 4.841798 3.482104 41 H 10.143417 8.746147 8.096265 2.462919 5.634385 42 H 4.202044 2.490255 2.046712 4.748959 11.939027 43 H 4.000197 3.234114 2.078037 4.614599 11.875670 11 12 13 14 15 11 C 0.000000 12 C 2.086242 0.000000 13 C 3.457650 2.513524 0.000000 14 C 4.248740 3.198134 1.546154 0.000000 15 C 3.982591 3.592243 2.540350 1.555754 0.000000 16 C 4.080930 3.709524 3.552684 2.554552 1.394134 17 C 4.484252 4.662766 4.679476 3.816353 2.384608 18 C 4.846675 5.426277 5.059609 4.341483 2.786104 19 C 4.738278 5.332639 4.409819 3.854223 2.431253 20 C 4.279603 4.463514 3.140843 2.575031 1.390574 21 C 5.592007 4.604180 2.498410 1.472200 2.424272 22 C 6.771674 5.504810 3.566055 2.556314 3.607077 23 C 8.789589 7.190638 5.612016 4.708109 5.824199 24 C 8.969943 7.610512 5.671255 4.773333 5.745756 25 C 10.326176 9.035958 6.991582 6.140970 7.019865 26 C 11.444745 10.011435 8.102937 7.267979 8.220822 27 C 12.703091 11.331762 9.338339 8.525720 9.415261 28 C 12.949276 11.760135 9.600225 8.809934 9.569680 29 C 11.978241 10.948870 8.688785 7.912525 8.566127 30 C 10.639363 9.578998 7.349604 6.542402 7.238581 31 C 14.318970 13.167658 10.972401 10.203263 10.922457 32 H 1.077318 3.125869 4.441211 5.198773 4.726844 33 H 3.142800 1.075935 2.841032 3.309735 3.996259 34 H 4.281636 3.495567 3.790396 2.785528 2.174619 35 H 5.599654 6.360133 6.128312 5.423265 3.867539 36 H 5.842639 5.198213 2.903964 2.186777 2.666128 37 H 9.628318 7.918278 6.519008 5.651601 6.784261 38 H 11.430487 9.852830 8.139523 7.309674 8.353145 39 H 13.576526 12.120194 10.213593 9.408481 10.341559 40 H 12.356135 11.481319 9.143707 8.407667 8.940210 41 H 9.922915 9.026809 6.719988 5.935861 6.508819 42 H 3.739355 3.331386 1.083231 2.176010 2.844277 43 H 4.119984 2.786664 1.087952 2.150326 3.469308 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428373 1.391962 0.000000 19 C 2.811416 2.398480 1.384451 0.000000 20 C 2.389217 2.707603 2.355042 1.365795 0.000000 21 C 3.549216 4.676614 4.973385 4.270918 2.989847 22 C 4.494102 5.664238 6.081268 5.487423 4.281296 23 C 6.429561 7.627099 8.221885 7.786394 6.640515 24 C 6.543496 7.632194 7.996619 7.391374 6.289072 25 C 7.848144 8.849390 9.095789 8.427584 7.403966 26 C 8.959238 9.998168 10.338937 9.741128 8.707647 27 C 10.183724 11.160644 11.411719 10.768324 9.792031 28 C 10.425205 11.300968 11.382565 10.643340 9.750281 29 C 9.494043 10.304605 10.271435 9.460034 8.610638 30 C 8.171544 9.038167 9.071765 8.280082 7.361720 31 C 11.783930 12.612400 12.633604 11.873632 11.033607 32 H 4.727952 4.846689 5.039807 5.007601 4.812153 33 H 4.037110 5.143723 6.065537 6.028655 5.070161 34 H 1.079258 2.126780 3.392348 3.889180 3.387850 35 H 3.385425 2.127486 1.086031 2.172316 3.361032 36 H 3.947830 4.854813 4.842481 3.900635 2.686824 37 H 7.285828 8.490943 9.164052 8.798418 7.666084 38 H 8.995079 10.102308 10.580393 10.073018 8.995770 39 H 11.058488 12.060054 12.371699 11.771404 10.783292 40 H 9.913271 10.626390 10.454214 9.577028 8.820378 41 H 7.513185 8.310461 8.230603 7.364799 6.487210 42 H 4.061057 5.005058 5.089430 4.185906 2.943433 43 H 4.396158 5.619766 6.097677 5.469469 4.169045 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414365 0.000000 24 C 3.516042 2.218350 1.403300 0.000000 25 C 4.792878 3.598274 2.551313 1.467603 0.000000 26 C 6.004952 4.716505 3.012221 2.499928 1.397113 27 C 7.201062 5.971519 4.393672 3.765454 2.413317 28 C 7.394764 6.315430 5.204131 4.250744 2.783362 29 C 6.455538 5.537607 4.960276 3.745630 2.413881 30 C 5.092605 4.157190 3.788723 2.470787 1.398102 31 C 8.773316 7.727948 6.606776 5.678728 4.211371 32 H 6.502417 7.732745 9.810347 9.939815 11.272988 33 H 4.633331 5.291257 6.670191 7.267148 8.716167 34 H 3.878539 4.599712 6.240169 6.583256 7.950706 35 H 6.010120 7.079305 9.170756 8.914704 9.955291 36 H 1.080694 2.083324 4.442312 3.854861 4.912668 37 H 4.819436 3.473714 1.077451 2.232060 2.933622 38 H 6.184162 4.827416 2.704211 2.736313 2.159457 39 H 8.132158 6.856255 5.044682 4.638571 3.393261 40 H 6.936762 6.178779 5.902649 4.610814 3.394535 41 H 4.465591 3.770907 4.061385 2.659496 2.142539 42 H 2.684596 3.865844 6.051859 5.870055 7.065273 43 H 2.813233 3.526810 5.232915 5.433366 6.755102 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403229 1.397354 0.000000 29 C 2.786041 2.424151 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428009 2.446484 3.707648 32 H 12.425253 13.664604 13.857834 12.840635 11.518298 33 H 9.578601 10.929097 11.474797 10.773149 9.402162 34 H 8.946468 10.225551 10.606880 9.789113 8.447507 35 H 11.194724 12.223561 12.143056 11.015386 9.868591 36 H 6.234864 7.305216 7.293871 6.206425 4.909572 37 H 2.874552 4.204847 5.250201 5.291652 4.305946 38 H 1.080133 2.124075 3.375577 3.866083 3.399034 39 H 2.140979 1.079809 2.151350 3.401733 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260587 9.410520 9.524236 8.513358 7.228035 43 H 7.753444 9.007478 9.373722 8.572800 7.247344 31 32 33 34 35 31 C 0.000000 32 H 15.211648 0.000000 33 H 12.894415 4.154525 0.000000 34 H 11.992014 5.008603 3.572860 0.000000 35 H 13.352032 5.625515 7.021244 4.248734 0.000000 36 H 8.610162 6.653134 5.401918 4.511812 5.828176 37 H 6.580256 10.666573 7.292620 6.987991 10.098023 38 H 4.566925 12.444631 9.315098 8.853528 11.463169 39 H 2.665386 14.558741 11.651899 11.032160 13.184694 40 H 2.667073 13.165021 11.392998 10.307990 11.141413 41 H 4.583015 10.754287 8.960407 7.902898 9.013858 42 H 10.847415 4.578906 3.826684 4.525820 6.122980 43 H 10.749813 5.144617 2.779307 4.438648 7.173330 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585759 2.201822 0.000000 39 H 8.302157 4.645018 2.446185 0.000000 40 H 6.530844 6.313289 4.946018 4.292149 0.000000 41 H 4.103936 4.788112 4.288537 4.944314 2.472273 42 H 2.671268 7.020522 8.426087 10.337786 8.855557 43 H 3.372046 6.051943 7.701481 9.822130 9.108703 41 42 43 41 H 0.000000 42 H 6.496151 0.000000 43 H 6.740397 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355815 0.0584256 0.0556266 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0824537902 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0472619987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000167 0.000093 -0.000050 Rot= 1.000000 -0.000002 0.000000 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3140 516. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2896 1245. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001302 0.000000211 -0.000000528 2 9 -0.000001783 0.000002522 0.000000288 3 9 0.000000499 -0.000000790 0.000000011 4 8 -0.000001194 -0.000000428 -0.000000776 5 1 -0.000001950 0.000000685 0.000000003 6 7 -0.000000961 -0.000000015 -0.000002142 7 7 -0.000001638 -0.000000746 -0.000000433 8 7 -0.000000538 -0.000001432 -0.000001903 9 7 0.000000861 0.000000061 -0.000000534 10 7 0.000003891 -0.000000809 0.000000837 11 6 -0.000002059 -0.000000339 -0.000001119 12 6 -0.000003678 0.000000261 0.000000452 13 6 -0.000000983 -0.000000874 0.000000322 14 6 -0.000001253 0.000000433 0.000000208 15 6 0.000000202 -0.000000030 0.000000688 16 6 -0.000001193 0.000001724 -0.000000233 17 6 -0.000001267 0.000002709 0.000000854 18 6 -0.000000429 0.000001204 0.000000850 19 6 0.000000189 0.000001713 0.000000820 20 6 0.000001145 0.000001356 0.000001025 21 6 0.000000403 -0.000000328 -0.000001583 22 6 0.000000044 -0.000000765 0.000000711 23 6 -0.000000094 -0.000000531 -0.000001294 24 6 0.000000059 -0.000000417 0.000001166 25 6 0.000001188 0.000000064 -0.000000173 26 6 0.000000936 -0.000000654 -0.000000089 27 6 0.000001462 -0.000000204 0.000000386 28 6 0.000002785 -0.000001065 0.000000059 29 6 0.000002654 -0.000000435 0.000001171 30 6 0.000002116 -0.000000831 0.000000276 31 6 0.000002669 -0.000000482 0.000001573 32 1 -0.000001586 -0.000000276 -0.000000937 33 1 -0.000002830 -0.000000740 -0.000001266 34 1 -0.000002153 0.000001365 0.000000001 35 1 -0.000000473 0.000002771 0.000001209 36 1 0.000000487 0.000000091 0.000000380 37 1 -0.000000896 -0.000000604 -0.000000470 38 1 0.000000192 -0.000000779 -0.000000313 39 1 0.000001387 -0.000000865 0.000000211 40 1 0.000003359 -0.000000390 0.000001103 41 1 0.000002167 -0.000000196 0.000000718 42 1 0.000000176 -0.000000812 -0.000000601 43 1 -0.000000608 -0.000001335 -0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003891 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001211 RMS 0.000000280 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 69 DE= 1.80D-10 DEPred=-8.14D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 3.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00085 0.00315 0.00523 0.00626 0.00954 Eigenvalues --- 0.01163 0.01333 0.01506 0.01625 0.01842 Eigenvalues --- 0.01863 0.01905 0.01981 0.02101 0.02119 Eigenvalues --- 0.02124 0.02154 0.02184 0.02189 0.02212 Eigenvalues --- 0.02228 0.02235 0.02254 0.02257 0.02291 Eigenvalues --- 0.02311 0.02435 0.02481 0.02503 0.02519 Eigenvalues --- 0.02703 0.03595 0.04686 0.05294 0.05488 Eigenvalues --- 0.05569 0.06395 0.06491 0.07180 0.07424 Eigenvalues --- 0.07951 0.08345 0.09140 0.11998 0.12748 Eigenvalues --- 0.14356 0.15762 0.15888 0.15947 0.16003 Eigenvalues --- 0.16003 0.16007 0.16019 0.16063 0.16125 Eigenvalues --- 0.16150 0.16717 0.19752 0.21753 0.22155 Eigenvalues --- 0.22916 0.22996 0.23135 0.23621 0.23827 Eigenvalues --- 0.23888 0.24285 0.24691 0.24941 0.25018 Eigenvalues --- 0.25138 0.25779 0.25865 0.26162 0.26623 Eigenvalues --- 0.28616 0.29344 0.32921 0.33738 0.34744 Eigenvalues --- 0.34903 0.35406 0.35540 0.35775 0.35847 Eigenvalues --- 0.35877 0.35912 0.35953 0.36167 0.36337 Eigenvalues --- 0.36435 0.36510 0.36844 0.38134 0.40769 Eigenvalues --- 0.41162 0.41575 0.42539 0.42760 0.42975 Eigenvalues --- 0.43866 0.45209 0.45806 0.46299 0.46447 Eigenvalues --- 0.46964 0.47206 0.47554 0.47655 0.50036 Eigenvalues --- 0.50213 0.52069 0.52374 0.52582 0.53407 Eigenvalues --- 0.53764 0.55018 0.56020 0.57351 0.57921 Eigenvalues --- 0.60686 0.66924 1.28855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.48145646D-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: 0.52612 0.47388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 -0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 -0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60194 -0.00000 -0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 -0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 -0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 -0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65185 0.00000 0.00000 0.00000 0.00000 2.65185 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 -0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 -0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 -0.00000 0.00000 0.00000 2.04116 R40 2.64062 -0.00000 -0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 -0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 -0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 -0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 -0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 -0.00000 0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 -0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 -0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 -0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A16 1.87871 0.00000 -0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 -0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 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3.13608 -0.00000 -0.00000 -0.00000 -0.00000 3.13608 D60 -0.05234 -0.00000 -0.00000 -0.00000 -0.00000 -0.05235 D61 0.05311 -0.00000 -0.00001 -0.00001 -0.00001 0.05310 D62 -3.13531 -0.00000 -0.00001 -0.00001 -0.00001 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00001 -3.10146 D64 0.08399 0.00000 0.00000 0.00000 0.00001 0.08400 D65 0.08766 0.00000 0.00000 0.00000 0.00001 0.08767 D66 -3.01007 0.00000 0.00001 0.00000 0.00001 -3.01006 D67 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 -0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 -0.00000 -0.00000 -0.00000 3.04899 D70 -0.04437 -0.00000 -0.00000 -0.00000 -0.00001 -0.04438 D71 0.08639 -0.00000 -0.00000 -0.00001 -0.00001 0.08638 D72 -3.11473 -0.00000 0.00000 -0.00001 -0.00000 -3.11473 D73 -3.06509 -0.00000 -0.00000 -0.00000 -0.00001 -3.06510 D74 0.01697 -0.00000 0.00000 -0.00000 0.00000 0.01697 D75 0.00202 -0.00000 -0.00000 0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 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-0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 D97 3.13934 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.205958D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233521 5.343778 7.762161 2 9 0 -0.194382 7.364212 1.412172 3 9 0 2.991365 10.101031 4.849282 4 8 0 2.755339 5.899211 5.089563 5 1 0 1.812137 5.708066 5.018217 6 7 0 4.877963 6.224301 1.533490 7 7 0 4.822058 8.232248 2.564676 8 7 0 4.703344 7.230536 3.463982 9 7 0 1.900403 7.716658 8.766759 10 7 0 -0.131116 9.169917 15.925998 11 6 0 4.927803 7.576485 1.427374 12 6 0 4.727032 6.045507 2.830302 13 6 0 4.437369 7.514091 4.849500 14 6 0 2.941707 7.292266 5.172578 15 6 0 2.057494 8.057069 4.146121 16 6 0 1.276720 7.346067 3.235913 17 6 0 0.554472 8.056616 2.294829 18 6 0 0.537397 9.448267 2.270953 19 6 0 1.343690 10.155265 3.146596 20 6 0 2.095454 9.442830 4.036925 21 6 0 2.587061 7.820917 6.500027 22 6 0 2.230913 7.104864 7.620922 23 6 0 1.795301 5.502574 9.373651 24 6 0 1.660170 6.847937 9.749141 25 6 0 1.278780 7.323851 11.084021 26 6 0 1.083543 6.438401 12.146935 27 6 0 0.720842 6.909113 13.395038 28 6 0 0.549329 8.281620 13.593540 29 6 0 0.744231 9.176096 12.536698 30 6 0 1.106358 8.695374 11.293504 31 6 0 0.173887 8.771797 14.881166 32 1 0 5.052143 8.090946 0.489033 33 1 0 4.635013 5.108480 3.351022 34 1 0 1.258561 6.267439 3.203839 35 1 0 -0.148901 9.934354 1.583801 36 1 0 2.595178 8.894969 6.619387 37 1 0 1.646510 4.628501 9.985827 38 1 0 1.216592 5.375004 12.012129 39 1 0 0.571350 6.221936 14.214444 40 1 0 0.610797 10.236024 12.695205 41 1 0 1.258671 9.376306 10.469609 42 1 0 4.715611 8.544779 5.032944 43 1 0 5.023293 6.850297 5.481726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092195 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799911 4.446628 4.551622 0.965017 0.000000 6 N 6.823836 5.200269 5.439004 4.154138 4.670022 7 N 6.485186 5.219810 3.473213 4.011164 4.631520 8 N 5.304171 5.311828 3.617965 2.865251 3.618375 9 N 2.598219 7.655213 4.714027 4.189964 4.253680 10 N 9.320895 14.625858 11.546016 11.681501 11.607770 11 C 7.236965 5.126604 4.672535 4.576513 5.108083 12 C 5.570750 5.288704 4.851401 3.002205 3.660253 13 C 4.248623 5.769819 2.963645 2.344076 3.190930 14 C 3.317239 4.897028 2.827746 1.407916 1.951780 15 C 4.524232 3.609083 2.354641 2.456302 2.517650 16 C 5.040987 2.343182 3.623920 2.777719 2.479178 17 C 6.330120 1.348810 4.079622 4.160379 3.809757 18 C 7.062368 2.369871 3.618818 5.045754 4.812642 19 C 6.726489 3.628205 2.370003 4.886908 4.847678 20 C 5.540638 4.056271 1.376884 3.755094 3.871907 21 C 2.802533 5.816466 2.843825 2.389703 2.694514 22 C 1.766743 6.670674 4.151782 2.852438 2.983369 23 C 1.677543 8.414849 6.560967 4.408220 4.360311 24 C 2.557208 8.556341 6.030201 4.879667 4.868680 25 C 3.983337 9.783481 7.036877 6.335879 6.299937 26 C 4.663356 10.850132 8.385128 7.272698 7.202976 27 C 6.038855 12.026381 9.400721 8.610459 8.532559 28 C 6.743322 12.238483 9.259364 9.102746 9.041793 29 C 6.300861 11.310128 8.062349 8.381071 8.348366 30 C 4.997407 10.055081 6.859819 7.001897 6.985797 31 C 8.165393 13.547352 10.504463 10.525737 10.456963 32 H 8.269822 5.376462 5.224847 5.589623 6.057166 33 H 5.027989 5.671906 5.465522 2.679729 3.332817 34 H 4.752052 2.554218 4.517358 2.435547 1.977703 35 H 8.057386 2.576268 4.533478 6.083368 5.788125 36 H 3.748025 6.102455 2.178261 3.367578 3.651472 37 H 2.408504 9.185889 7.625045 5.178572 5.086260 38 H 4.370051 10.876897 8.763077 7.110869 7.027119 39 H 6.720559 12.875920 10.421617 9.388153 9.293772 40 H 7.134580 11.670581 8.200234 9.014034 8.993429 41 H 4.953977 9.391329 5.925836 6.578382 6.593936 42 H 4.884240 6.213836 2.329952 3.293160 4.059227 43 H 3.905484 6.636981 3.885356 2.490376 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963238 6.875153 6.017660 0.000000 10 N 15.521333 14.280689 13.506852 7.582463 0.000000 11 C 1.357256 1.317066 2.077940 7.940489 15.438322 12 C 1.317751 2.204864 1.344025 6.784106 14.312959 13 C 3.585191 2.425727 1.439029 4.671418 12.095521 14 C 4.258238 3.349692 2.454888 3.765974 11.340364 15 C 4.259098 3.189744 2.854644 4.635822 12.033035 16 C 4.138303 3.715548 3.436149 5.578223 12.897545 17 C 4.757056 4.279714 4.388903 6.619137 13.693729 18 C 5.456951 4.463551 4.867932 6.859428 13.674233 19 C 5.526814 4.016923 4.465652 6.151663 12.901902 20 C 4.936443 3.326769 3.467506 5.038754 12.098849 21 C 5.697710 4.544380 3.747636 2.370747 9.902384 22 C 6.696199 5.792292 4.838271 1.340325 8.877945 23 C 8.455283 7.935648 6.809314 2.298159 7.752015 24 C 8.845339 7.970595 6.993606 1.333216 6.837679 25 C 10.265269 9.271420 8.354720 2.431135 5.370336 26 C 11.273361 10.440980 9.440557 3.704969 4.818495 27 C 12.587570 11.656217 10.704649 4.844013 3.498975 28 C 12.977458 11.827699 10.998571 5.044046 2.586975 29 C 12.119051 10.814838 10.088308 4.204656 3.500518 30 C 10.751236 9.498071 8.739879 2.823621 4.818353 31 C 14.379795 13.175452 12.379159 6.440509 1.158965 32 H 2.146064 2.093132 3.116454 8.865342 16.319627 33 H 2.146510 3.226648 2.126159 6.603854 14.047821 34 H 3.986477 4.119165 3.586330 5.784312 13.122839 35 H 6.247910 5.345064 5.864298 7.791836 14.362565 36 H 6.181417 4.673208 4.143825 2.546043 9.701612 37 H 9.188627 8.839942 7.658282 3.329760 7.685704 38 H 11.132331 10.507977 9.416541 4.059971 5.615697 39 H 13.392292 12.562919 11.561275 5.803262 3.480442 40 H 12.605019 11.152464 10.535530 4.841795 3.482103 41 H 10.143403 8.746117 8.096229 2.462915 5.634384 42 H 4.202041 2.490251 2.046711 4.748953 11.939019 43 H 4.000194 3.234110 2.078038 4.614592 11.875664 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457653 2.513523 0.000000 14 C 4.248754 3.198132 1.546153 0.000000 15 C 3.982615 3.592240 2.540349 1.555753 0.000000 16 C 4.080970 3.709532 3.552689 2.554554 1.394135 17 C 4.484309 4.662783 4.679484 3.816354 2.384609 18 C 4.846737 5.426296 5.059617 4.341483 2.786106 19 C 4.738323 5.332650 4.409823 3.854221 2.431254 20 C 4.279626 4.463512 3.140841 2.575029 1.390575 21 C 5.592015 4.604176 2.498405 1.472198 2.424269 22 C 6.771682 5.504806 3.566048 2.556313 3.607077 23 C 8.789596 7.190635 5.612011 4.708106 5.824196 24 C 8.969951 7.610510 5.671251 4.773332 5.745755 25 C 10.326181 9.035955 6.991576 6.140968 7.019861 26 C 11.444761 10.011445 8.102952 7.267979 8.220808 27 C 12.703105 11.331770 9.338351 8.525720 9.415248 28 C 12.949279 11.760131 9.600218 8.809931 9.569676 29 C 11.978235 10.948854 8.688760 7.912520 8.566134 30 C 10.639355 9.578981 7.349576 6.542397 7.238589 31 C 14.318974 13.167654 10.972395 10.203261 10.922454 32 H 1.077318 3.125869 4.441214 5.198790 4.726876 33 H 3.142801 1.075935 2.841031 3.309724 3.996243 34 H 4.281679 3.495580 3.790404 2.785532 2.174619 35 H 5.599727 6.360159 6.128323 5.423265 3.867540 36 H 5.842648 5.198211 2.903962 2.186777 2.666125 37 H 9.628323 7.918274 6.519002 5.651597 6.784257 38 H 11.430513 9.852852 8.139555 7.309677 8.353122 39 H 13.576547 12.120210 10.213616 9.408482 10.341540 40 H 12.356120 11.481295 9.143669 8.407662 8.940224 41 H 9.922898 9.026780 6.719941 5.935855 6.508840 42 H 3.739352 3.331384 1.083231 2.176010 2.844275 43 H 4.119980 2.786666 1.087952 2.150328 3.469308 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811415 2.398479 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549213 4.676608 4.973375 4.270907 2.989841 22 C 4.494103 5.664234 6.081258 5.487413 4.281293 23 C 6.429558 7.627090 8.221869 7.786379 6.640508 24 C 6.543493 7.632185 7.996602 7.391358 6.289066 25 C 7.848139 8.849376 9.095766 8.427563 7.403957 26 C 8.959212 9.998126 10.338887 9.741091 8.707630 27 C 10.183700 11.160604 11.411670 10.768286 9.792015 28 C 10.425199 11.300952 11.382538 10.643316 9.750271 29 C 9.494058 10.304616 10.271435 9.460028 8.610638 30 C 8.171562 9.038183 9.071769 8.280079 7.361722 31 C 11.783924 12.612383 12.633576 11.873607 11.033597 32 H 4.728003 4.846764 5.039890 5.007662 4.812186 33 H 4.037100 5.143721 6.065538 6.028651 5.070149 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385425 2.127486 1.086031 2.172316 3.361033 36 H 3.947825 4.854804 4.842466 3.900621 2.686817 37 H 7.285825 8.490934 9.164036 8.798403 7.666078 38 H 8.995035 10.102245 10.580325 10.072969 8.995748 39 H 11.058451 12.059998 12.371634 11.771356 10.783271 40 H 9.913299 10.626421 10.454233 9.577034 8.820384 41 H 7.513225 8.310506 8.230637 7.364816 6.487223 42 H 4.061059 5.005063 5.089436 4.185908 2.943429 43 H 4.396166 5.619776 6.097686 5.469472 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516043 2.218350 1.403301 0.000000 25 C 4.792877 3.598272 2.551315 1.467602 0.000000 26 C 6.004955 4.716505 3.012221 2.499927 1.397114 27 C 7.201064 5.971519 4.393673 3.765454 2.413318 28 C 7.394763 6.315429 5.204133 4.250743 2.783362 29 C 6.455534 5.537606 4.960280 3.745630 2.413881 30 C 5.092601 4.157187 3.788727 2.470788 1.398102 31 C 8.773316 7.727947 6.606779 5.678728 4.211371 32 H 6.502430 7.732757 9.810358 9.939827 11.272997 33 H 4.633320 5.291247 6.670182 7.267140 8.716159 34 H 3.878538 4.599714 6.240167 6.583255 7.950703 35 H 6.010107 7.079291 9.170734 8.914678 9.955259 36 H 1.080695 2.083324 4.442310 3.854860 4.912664 37 H 4.819435 3.473712 1.077452 2.232062 2.933627 38 H 6.184168 4.827417 2.704208 2.736312 2.159457 39 H 8.132161 6.856255 5.044681 4.638570 3.393261 40 H 6.936757 6.178777 5.902654 4.610815 3.394535 41 H 4.465584 3.770905 4.061391 2.659498 2.142540 42 H 2.684593 3.865839 6.051856 5.870052 7.065267 43 H 2.813231 3.526805 5.232912 5.433363 6.755097 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424151 1.398209 0.000000 30 C 2.413046 2.784923 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425271 13.664620 13.857842 12.840634 11.518297 33 H 9.578607 10.929101 11.474789 10.773130 9.402140 34 H 8.946442 10.225527 10.606875 9.789130 8.447527 35 H 11.194660 12.223496 12.143017 11.015379 9.868591 36 H 6.234866 7.305218 7.293867 6.206417 4.909562 37 H 2.874554 4.204851 5.250207 5.291661 4.305954 38 H 1.080133 2.124075 3.375577 3.866083 3.399034 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864510 3.385328 2.139530 1.079662 42 H 8.260606 9.410536 9.524230 8.513327 7.228001 43 H 7.753470 9.007499 9.373716 8.572768 7.247307 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894408 4.154526 0.000000 34 H 11.992009 5.008654 3.572853 0.000000 35 H 13.351991 5.625613 7.021251 4.248734 0.000000 36 H 8.610158 6.653147 5.401910 4.511810 5.828157 37 H 6.580264 10.666581 7.292610 6.987988 10.098001 38 H 4.566926 12.444658 9.315117 8.853483 11.463082 39 H 2.665387 14.558764 11.651912 11.032123 13.184610 40 H 2.667072 13.165012 11.392970 10.308021 11.141429 41 H 4.583015 10.754277 8.960374 7.902940 9.013893 42 H 10.847409 4.578902 3.826684 4.525826 6.122988 43 H 10.749808 5.144612 2.779314 4.438660 7.173341 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585766 2.201816 0.000000 39 H 8.302161 4.645019 2.446185 0.000000 40 H 6.530832 6.313299 4.946018 4.292149 0.000000 41 H 4.103919 4.788123 4.288538 4.944315 2.472273 42 H 2.671268 7.020518 8.426128 10.337816 8.855510 43 H 3.372047 6.051939 7.701534 9.822168 9.108653 41 42 43 41 H 0.000000 42 H 6.496091 0.000000 43 H 6.740333 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355792 0.0584256 0.0556267 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0818788387 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0466870896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000077 -0.000043 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 3287 3173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2143 1810. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001094 -0.000000332 -0.000000537 2 9 -0.000001803 0.000002710 0.000000689 3 9 0.000000955 0.000000079 0.000000427 4 8 -0.000001682 0.000000035 -0.000000587 5 1 -0.000001618 0.000000653 -0.000000359 6 7 -0.000002627 -0.000000423 -0.000001065 7 7 -0.000000888 -0.000000640 -0.000000729 8 7 -0.000001355 -0.000000641 -0.000000704 9 7 0.000000661 -0.000000341 0.000000053 10 7 0.000003665 -0.000000760 0.000001092 11 6 -0.000001648 -0.000000219 -0.000000866 12 6 -0.000002001 -0.000000624 -0.000001267 13 6 -0.000000678 -0.000000923 -0.000000795 14 6 -0.000000617 0.000000056 -0.000000377 15 6 -0.000000576 0.000000697 0.000000120 16 6 -0.000001240 0.000001465 0.000000239 17 6 -0.000001172 0.000001916 0.000000580 18 6 -0.000000271 0.000002129 0.000000972 19 6 0.000000472 0.000001463 0.000000926 20 6 0.000000031 0.000000572 0.000000288 21 6 -0.000000040 -0.000000143 0.000000089 22 6 -0.000000068 -0.000000064 -0.000000168 23 6 -0.000000467 -0.000000316 -0.000000399 24 6 0.000000432 -0.000000352 -0.000000020 25 6 0.000001099 -0.000000499 0.000000268 26 6 0.000000927 -0.000000604 -0.000000008 27 6 0.000001555 -0.000000742 0.000000301 28 6 0.000002441 -0.000000596 0.000000670 29 6 0.000002697 -0.000000418 0.000000738 30 6 0.000002015 -0.000000377 0.000000601 31 6 0.000003163 -0.000000687 0.000000921 32 1 -0.000001679 -0.000000206 -0.000000767 33 1 -0.000002542 -0.000000605 -0.000001326 34 1 -0.000001898 0.000001422 0.000000011 35 1 -0.000000223 0.000002609 0.000001247 36 1 0.000000682 -0.000000232 0.000000148 37 1 -0.000000833 -0.000000451 -0.000000541 38 1 0.000000206 -0.000000623 -0.000000221 39 1 0.000001405 -0.000000770 0.000000155 40 1 0.000003349 -0.000000452 0.000001098 41 1 0.000002157 -0.000000308 0.000000707 42 1 0.000000013 -0.000001113 -0.000000562 43 1 -0.000000905 -0.000001346 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003665 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000045 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 70 DE= -1.11D-10 DEPred=-1.21D-10 R= 9.16D-01 Trust test= 9.16D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00334 0.00533 0.00616 0.00957 Eigenvalues --- 0.01169 0.01341 0.01508 0.01624 0.01843 Eigenvalues --- 0.01871 0.01920 0.01999 0.02103 0.02121 Eigenvalues --- 0.02125 0.02148 0.02184 0.02188 0.02219 Eigenvalues --- 0.02228 0.02235 0.02254 0.02258 0.02293 Eigenvalues --- 0.02314 0.02459 0.02484 0.02500 0.02524 Eigenvalues --- 0.02704 0.03606 0.04663 0.05338 0.05514 Eigenvalues --- 0.05722 0.06422 0.06528 0.07302 0.07373 Eigenvalues --- 0.07958 0.08336 0.09138 0.11800 0.12731 Eigenvalues --- 0.14162 0.15718 0.15905 0.15953 0.15989 Eigenvalues --- 0.16004 0.16008 0.16020 0.16059 0.16115 Eigenvalues --- 0.16148 0.16691 0.19885 0.21561 0.22100 Eigenvalues --- 0.22923 0.22999 0.23148 0.23659 0.23827 Eigenvalues --- 0.23915 0.24274 0.24702 0.24940 0.25021 Eigenvalues --- 0.25143 0.25789 0.25872 0.26159 0.26633 Eigenvalues --- 0.28635 0.29304 0.32944 0.33644 0.34724 Eigenvalues --- 0.34924 0.35448 0.35539 0.35779 0.35850 Eigenvalues --- 0.35878 0.35916 0.35953 0.36170 0.36338 Eigenvalues --- 0.36441 0.36509 0.36825 0.38355 0.40821 Eigenvalues --- 0.41218 0.41593 0.42498 0.42737 0.42972 Eigenvalues --- 0.43884 0.45204 0.45919 0.46319 0.46433 Eigenvalues --- 0.46976 0.47206 0.47551 0.47662 0.50091 Eigenvalues --- 0.50286 0.52172 0.52293 0.52563 0.53400 Eigenvalues --- 0.53846 0.54964 0.56087 0.57359 0.57858 Eigenvalues --- 0.60665 0.66536 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.17341085D-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= 9.29956550D-04 Quartic linear search produced a step of 0.04084. Iteration 1 RMS(Cart)= 0.00004952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 -0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 -0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 -0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 0.00000 2.66058 R7 2.56484 0.00000 -0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 -0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 -0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 -0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 -0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 -0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 -0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 -0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 0.00000 2.04222 R33 2.65185 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 -0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 -0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 -0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 -0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 -0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 -0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 -0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 -0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 -0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 -0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 -0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 -0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 -0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 -0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 -0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 -0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 -0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 -0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 -0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 -0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 -0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 -0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 -0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03512 0.00000 -0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 -0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 -0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 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A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 -0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 -0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08078 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13753 -0.00000 0.00000 0.00000 0.00001 3.13754 D5 -2.84921 0.00000 -0.00000 0.00001 0.00001 -2.84920 D6 -0.76901 0.00000 -0.00000 0.00001 0.00001 -0.76900 D7 1.31436 -0.00000 -0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 0.00000 3.13681 D10 -0.01135 0.00000 -0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 -0.00000 0.00000 0.00000 3.13329 D12 -0.01282 0.00000 -0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 -0.00000 0.00001 0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03161 -0.00000 0.00000 -0.00001 -0.00001 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00001 -0.00000 -0.11287 D20 1.75916 -0.00000 0.00000 -0.00001 -0.00001 1.75916 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34842 D22 -2.44102 -0.00000 0.00000 -0.00001 -0.00001 -2.44103 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93117 0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 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0.00001 -2.21052 D44 1.01782 0.00000 -0.00000 0.00001 0.00000 1.01783 D45 0.10491 -0.00000 0.00000 -0.00001 -0.00001 0.10490 D46 -3.02666 0.00000 0.00000 -0.00000 -0.00000 -3.02666 D47 -1.94530 -0.00000 0.00000 -0.00001 -0.00001 -1.94531 D48 1.20632 -0.00000 0.00000 -0.00001 -0.00001 1.20632 D49 2.24379 -0.00000 0.00000 -0.00001 -0.00001 2.24378 D50 -0.88777 -0.00000 0.00000 -0.00001 -0.00001 -0.88778 D51 -3.08645 0.00000 -0.00000 0.00000 -0.00000 -3.08645 D52 -0.00571 0.00000 -0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 -0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 -0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 -0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 -0.00000 0.00000 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0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.571950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233558 5.343779 7.762168 2 9 0 -0.194406 7.364180 1.412214 3 9 0 2.991365 10.101032 4.849276 4 8 0 2.755375 5.899210 5.089569 5 1 0 1.812174 5.708057 5.018228 6 7 0 4.877948 6.224316 1.533473 7 7 0 4.822035 8.232264 2.564657 8 7 0 4.703349 7.230551 3.463966 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131162 9.169922 15.925980 11 6 0 4.927770 7.576500 1.427354 12 6 0 4.727042 6.045522 2.830288 13 6 0 4.437388 7.514104 4.849487 14 6 0 2.941731 7.292268 5.172581 15 6 0 2.057500 8.057061 4.146133 16 6 0 1.276719 7.346051 3.235937 17 6 0 0.554454 8.056591 2.294860 18 6 0 0.537369 9.448242 2.270980 19 6 0 1.343668 10.155249 3.146611 20 6 0 2.095448 9.442822 4.036932 21 6 0 2.587088 7.820918 6.500031 22 6 0 2.230942 7.104865 7.620927 23 6 0 1.795328 5.502574 9.373654 24 6 0 1.660187 6.847937 9.749143 25 6 0 1.278785 7.323852 11.084019 26 6 0 1.083462 6.438397 12.146913 27 6 0 0.720749 6.909110 13.395011 28 6 0 0.549310 8.281624 13.593530 29 6 0 0.744297 9.176105 12.536708 30 6 0 1.106435 8.695382 11.293519 31 6 0 0.173854 8.771802 14.881152 32 1 0 5.052088 8.090962 0.489010 33 1 0 4.635043 5.108494 3.351011 34 1 0 1.258567 6.267422 3.203867 35 1 0 -0.148943 9.934322 1.583837 36 1 0 2.595201 8.894970 6.619389 37 1 0 1.646543 4.628500 9.985830 38 1 0 1.216447 5.374994 12.012093 39 1 0 0.571190 6.221928 14.214401 40 1 0 0.610920 10.236038 12.695228 41 1 0 1.258813 9.376318 10.469639 42 1 0 4.715624 8.544795 5.032928 43 1 0 5.023323 6.850315 5.481707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823839 5.200266 5.438995 4.154134 4.670012 7 N 6.485189 5.219806 3.473201 4.011160 4.631511 8 N 5.304179 5.311831 3.617959 2.865250 3.618372 9 N 2.598219 7.655189 4.714030 4.189964 4.253676 10 N 9.320896 14.625803 11.546017 11.681500 11.607761 11 C 7.236966 5.126597 4.672523 4.576508 5.108072 12 C 5.570758 5.288708 4.851396 3.002204 3.660249 13 C 4.248633 5.769821 2.963642 2.344076 3.190929 14 C 3.317239 4.897028 2.827745 1.407917 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062352 2.369872 3.618818 5.045753 4.812638 19 C 6.726479 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376885 3.755094 3.871906 21 C 2.802533 5.816460 2.843827 2.389704 2.694515 22 C 1.766743 6.670657 4.151783 2.852438 2.983367 23 C 1.677543 8.414817 6.560969 4.408219 4.360303 24 C 2.557209 8.556308 6.030203 4.879666 4.868673 25 C 3.983337 9.783442 7.036879 6.335878 6.299930 26 C 4.663357 10.850059 8.385135 7.272696 7.202955 27 C 6.038856 12.026306 9.400726 8.610457 8.532540 28 C 6.743324 12.238435 9.259366 9.102745 9.041785 29 C 6.300862 11.310111 8.062346 8.381071 8.348369 30 C 4.997408 10.055072 6.859816 7.001898 6.985803 31 C 8.165394 13.547299 10.504464 10.525737 10.456954 32 H 8.269821 5.376449 5.224833 5.589616 6.057152 33 H 5.028001 5.671916 5.465519 2.679733 3.332819 34 H 4.752035 2.554217 4.517358 2.435547 1.977695 35 H 8.057368 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102450 2.178263 3.367578 3.651474 37 H 2.408503 9.185855 7.625047 5.178570 5.086251 38 H 4.370052 10.876801 8.763088 7.110868 7.027088 39 H 6.720560 12.875825 10.421625 9.388150 9.293745 40 H 7.134581 11.670584 8.200226 9.014034 8.993439 41 H 4.953979 9.391352 5.925827 6.578384 6.593954 42 H 4.884250 6.213841 2.329950 3.293160 4.059226 43 H 3.905501 6.636982 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963239 6.875154 6.017667 0.000000 10 N 15.521341 14.280697 13.506866 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204863 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671429 12.095539 14 C 4.258234 3.349687 2.454887 3.765974 11.340364 15 C 4.259092 3.189736 2.854642 4.635812 12.033017 16 C 4.138300 3.715543 3.436151 5.578205 12.897512 17 C 4.757052 4.279708 4.388904 6.619115 13.693685 18 C 5.456945 4.463543 4.867932 6.859407 13.674188 19 C 5.526806 4.016912 4.465650 6.151649 12.901870 20 C 4.936435 3.326758 3.467503 5.038745 12.098832 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455288 7.935654 6.809325 2.298158 7.752017 24 C 8.845344 7.970601 6.993616 1.333216 6.837680 25 C 10.265275 9.271427 8.354732 2.431135 5.370336 26 C 11.273378 10.441001 9.440585 3.704970 4.818495 27 C 12.587586 11.656237 10.704676 4.844014 3.498975 28 C 12.977465 11.827707 10.998584 5.044046 2.586975 29 C 12.119047 10.814832 10.088306 4.204654 3.500518 30 C 10.751231 9.498062 8.739874 2.823619 4.818354 31 C 14.379802 13.175460 12.379172 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319628 33 H 2.146510 3.226647 2.126159 6.603863 14.047838 34 H 3.986476 4.119163 3.586334 5.784294 13.122805 35 H 6.247905 5.345057 5.864299 7.791812 14.362510 36 H 6.181413 4.673202 4.143823 2.546044 9.701613 37 H 9.188631 8.839947 7.658292 3.329761 7.685710 38 H 11.132358 10.508011 9.416584 4.059975 5.615696 39 H 13.392315 12.562948 11.561311 5.803263 3.480441 40 H 12.605008 11.152447 10.535517 4.841792 3.482103 41 H 10.143388 8.746093 8.096208 2.462911 5.634384 42 H 4.202042 2.490253 2.046712 4.748965 11.939040 43 H 4.000195 3.234112 2.078038 4.614610 11.875695 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198131 1.546153 0.000000 15 C 3.982605 3.592240 2.540349 1.555753 0.000000 16 C 4.080963 3.709536 3.552691 2.554554 1.394135 17 C 4.484300 4.662786 4.679486 3.816354 2.384609 18 C 4.846725 5.426296 5.059618 4.341483 2.786105 19 C 4.738310 5.332648 4.409823 3.854222 2.431254 20 C 4.279614 4.463510 3.140840 2.575029 1.390575 21 C 5.592010 4.604177 2.498407 1.472198 2.424265 22 C 6.771681 5.504811 3.566056 2.556314 3.607069 23 C 8.789599 7.190646 5.612025 4.708106 5.824184 24 C 8.969953 7.610520 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019847 26 C 11.444777 10.011469 8.102986 7.267982 8.220785 27 C 12.703120 11.331794 9.338383 8.525722 9.415224 28 C 12.949283 11.760143 9.600235 8.809931 9.569659 29 C 11.978227 10.948854 8.688759 7.912518 8.566126 30 C 10.639347 9.578978 7.349572 6.542394 7.238584 31 C 14.318978 13.167667 10.972412 10.203261 10.922436 32 H 1.077318 3.125869 4.441214 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309726 3.996247 34 H 4.281675 3.495586 3.790407 2.785532 2.174619 35 H 5.599717 6.360160 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903962 2.186777 2.666123 37 H 9.628326 7.918283 6.519014 5.651596 6.784245 38 H 11.430540 9.852889 8.139605 7.309684 8.353094 39 H 13.576569 12.120242 10.213658 9.408486 10.341511 40 H 12.356105 11.481286 9.143656 8.407657 8.940222 41 H 9.922878 9.026766 6.719917 5.935849 6.508846 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469308 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973370 4.270904 2.989839 22 C 4.494090 5.664219 6.081244 5.487404 4.281287 23 C 6.429536 7.627064 8.221845 7.786363 6.640499 24 C 6.543471 7.632157 7.996576 7.391341 6.289056 25 C 7.848113 8.849343 9.095734 8.427542 7.403945 26 C 8.959167 9.998067 10.338831 9.741054 8.707610 27 C 10.183654 11.160544 11.411612 10.768248 9.791994 28 C 10.425169 11.300912 11.382498 10.643288 9.750256 29 C 9.494046 10.304601 10.271419 9.460015 8.610630 30 C 8.171555 9.038174 9.071760 8.280072 7.361716 31 C 11.783892 12.612341 12.633533 11.873577 11.033581 32 H 4.727992 4.846749 5.039872 5.007645 4.812171 33 H 4.037108 5.143728 6.065543 6.028654 5.070150 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947821 4.854800 4.842462 3.900618 2.686816 37 H 7.285802 8.490906 9.164011 8.798387 7.666068 38 H 8.994977 10.102169 10.580254 10.072924 8.995725 39 H 11.058395 12.059922 12.371562 11.771309 10.783246 40 H 9.913299 10.626422 10.454233 9.577032 8.820380 41 H 7.513238 8.310525 8.230654 7.364827 6.487226 42 H 4.061063 5.005067 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397113 27 C 7.201067 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250743 2.783362 29 C 6.455531 5.537604 4.960283 3.745630 2.413882 30 C 5.092597 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810358 9.939826 11.272997 33 H 4.633324 5.291255 6.670196 7.267153 8.716174 34 H 3.878533 4.599700 6.240143 6.583231 7.950676 35 H 6.010101 7.079275 9.170706 8.914648 9.955221 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184176 4.827421 2.704207 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936751 6.178775 5.902656 4.610815 3.394535 41 H 4.465576 3.770901 4.061394 2.659498 2.142540 42 H 2.684595 3.865847 6.051871 5.870068 7.065285 43 H 2.813236 3.526818 5.232935 5.433387 6.755124 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424151 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425282 13.664631 13.857842 12.840624 11.518285 33 H 9.578635 10.929129 11.474805 10.773133 9.402141 34 H 8.946394 10.225480 10.606845 9.789119 8.447521 35 H 11.194592 12.223425 12.142969 11.015360 9.868580 36 H 6.234872 7.305222 7.293868 6.206412 4.909557 37 H 2.874555 4.204854 5.250213 5.291667 4.305961 38 H 1.080133 2.124074 3.375576 3.866083 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864509 3.385328 2.139530 1.079662 42 H 8.260647 9.410575 9.524249 8.513325 7.227995 43 H 7.753525 9.007551 9.373746 8.572771 7.247306 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991977 5.008647 3.572864 0.000000 35 H 13.351938 5.625597 7.021256 4.248734 0.000000 36 H 8.610158 6.653139 5.401912 4.511806 5.828153 37 H 6.580269 10.666581 7.292623 6.987962 10.097971 38 H 4.566925 12.444680 9.315158 8.853421 11.462997 39 H 2.665387 14.558780 11.651947 11.032063 13.184522 40 H 2.667073 13.164994 11.392966 10.308022 11.141429 41 H 4.583015 10.754256 8.960363 7.902954 9.013913 42 H 10.847429 4.578904 3.826683 4.525830 6.122991 43 H 10.749839 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585777 2.201812 0.000000 39 H 8.302168 4.645020 2.446184 0.000000 40 H 6.530824 6.313307 4.946017 4.292149 0.000000 41 H 4.103907 4.788130 4.288538 4.944315 2.472273 42 H 2.671268 7.020531 8.426186 10.337867 8.855492 43 H 3.372049 6.051961 7.701611 9.822235 9.108639 41 42 43 41 H 0.000000 42 H 6.496060 0.000000 43 H 6.740304 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827109696 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475192048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000072 -0.000039 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1875 1831. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1393. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2484 1704. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001065 -0.000000199 -0.000000513 2 9 -0.000001834 0.000002705 0.000000678 3 9 0.000000826 -0.000000038 0.000000284 4 8 -0.000001513 0.000000104 -0.000000547 5 1 -0.000001720 0.000000669 -0.000000337 6 7 -0.000002448 -0.000000338 -0.000001164 7 7 -0.000000952 -0.000000515 -0.000000643 8 7 -0.000001175 -0.000000721 -0.000000945 9 7 0.000000664 -0.000000347 0.000000148 10 7 0.000003699 -0.000000764 0.000001074 11 6 -0.000001687 -0.000000406 -0.000000812 12 6 -0.000002192 -0.000000588 -0.000001129 13 6 -0.000000647 -0.000000862 -0.000000695 14 6 -0.000000797 -0.000000039 -0.000000281 15 6 -0.000000612 0.000000693 0.000000119 16 6 -0.000001267 0.000001378 0.000000214 17 6 -0.000001080 0.000002084 0.000000600 18 6 -0.000000374 0.000001966 0.000000870 19 6 0.000000374 0.000001513 0.000000851 20 6 0.000000324 0.000000717 0.000000576 21 6 -0.000000014 -0.000000204 -0.000000037 22 6 -0.000000075 -0.000000183 -0.000000182 23 6 -0.000000558 -0.000000379 -0.000000343 24 6 0.000000409 -0.000000338 -0.000000090 25 6 0.000001136 -0.000000461 0.000000180 26 6 0.000000893 -0.000000582 0.000000081 27 6 0.000001569 -0.000000672 0.000000270 28 6 0.000002448 -0.000000615 0.000000650 29 6 0.000002660 -0.000000504 0.000000819 30 6 0.000002007 -0.000000416 0.000000586 31 6 0.000003145 -0.000000686 0.000000872 32 1 -0.000001652 -0.000000211 -0.000000752 33 1 -0.000002555 -0.000000639 -0.000001360 34 1 -0.000001918 0.000001425 -0.000000059 35 1 -0.000000206 0.000002659 0.000001266 36 1 0.000000711 -0.000000217 0.000000178 37 1 -0.000000809 -0.000000380 -0.000000541 38 1 0.000000254 -0.000000637 -0.000000239 39 1 0.000001411 -0.000000771 0.000000166 40 1 0.000003355 -0.000000433 0.000001106 41 1 0.000002163 -0.000000302 0.000000700 42 1 -0.000000033 -0.000001090 -0.000000550 43 1 -0.000000867 -0.000001375 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000026 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 71 DE= 6.50D-11 DEPred=-1.57D-11 R=-4.14D+00 Trust test=-4.14D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00343 0.00523 0.00609 0.00966 Eigenvalues --- 0.01170 0.01344 0.01514 0.01626 0.01843 Eigenvalues --- 0.01871 0.01896 0.02005 0.02102 0.02120 Eigenvalues --- 0.02126 0.02150 0.02184 0.02189 0.02222 Eigenvalues --- 0.02228 0.02235 0.02254 0.02258 0.02297 Eigenvalues --- 0.02330 0.02458 0.02481 0.02499 0.02524 Eigenvalues --- 0.02706 0.03619 0.04709 0.05352 0.05527 Eigenvalues --- 0.05758 0.06417 0.06507 0.07280 0.07429 Eigenvalues --- 0.07962 0.08346 0.09136 0.11871 0.12750 Eigenvalues --- 0.14247 0.15762 0.15897 0.15957 0.15991 Eigenvalues --- 0.16004 0.16007 0.16020 0.16061 0.16115 Eigenvalues --- 0.16147 0.16721 0.19873 0.21522 0.22090 Eigenvalues --- 0.22926 0.23005 0.23135 0.23672 0.23815 Eigenvalues --- 0.23940 0.24313 0.24695 0.24943 0.25003 Eigenvalues --- 0.25170 0.25755 0.25861 0.26185 0.26649 Eigenvalues --- 0.28620 0.29293 0.32957 0.33971 0.34739 Eigenvalues --- 0.34928 0.35461 0.35550 0.35781 0.35849 Eigenvalues --- 0.35878 0.35921 0.35954 0.36167 0.36338 Eigenvalues --- 0.36448 0.36528 0.36830 0.38451 0.40888 Eigenvalues --- 0.41211 0.41535 0.42512 0.42739 0.42973 Eigenvalues --- 0.43828 0.45156 0.45891 0.46302 0.46445 Eigenvalues --- 0.46992 0.47196 0.47549 0.47653 0.50107 Eigenvalues --- 0.50314 0.52193 0.52336 0.52574 0.53399 Eigenvalues --- 0.53846 0.54949 0.56097 0.57404 0.57860 Eigenvalues --- 0.60728 0.66937 1.28903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.53139423D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.30455325D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 -0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75916 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08116 D28 -0.00649 -0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 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0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 -0.00000 0.00000 -0.00000 -0.00000 -3.13289 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D79 -3.08781 0.00000 0.00000 -0.00001 -0.00001 -3.08782 D80 0.05484 -0.00000 0.00000 -0.00001 -0.00001 0.05483 D81 0.06418 -0.00000 0.00000 -0.00001 -0.00001 0.06418 D82 -3.07635 -0.00000 0.00000 -0.00001 -0.00001 -3.07635 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D94 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.343337D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233555 5.343779 7.762168 2 9 0 -0.194400 7.364175 1.412204 3 9 0 2.991356 10.101032 4.849277 4 8 0 2.755372 5.899210 5.089569 5 1 0 1.812171 5.708056 5.018226 6 7 0 4.877956 6.224318 1.533477 7 7 0 4.822036 8.232266 2.564660 8 7 0 4.703349 7.230554 3.463969 9 7 0 1.900419 7.716658 8.766760 10 7 0 -0.131152 9.169922 15.925984 11 6 0 4.927776 7.576502 1.427358 12 6 0 4.727046 6.045524 2.830292 13 6 0 4.437384 7.514107 4.849489 14 6 0 2.941727 7.292268 5.172580 15 6 0 2.057497 8.057060 4.146130 16 6 0 1.276720 7.346049 3.235932 17 6 0 0.554456 8.056588 2.294853 18 6 0 0.537368 9.448239 2.270974 19 6 0 1.343662 10.155248 3.146607 20 6 0 2.095442 9.442821 4.036930 21 6 0 2.587081 7.820918 6.500030 22 6 0 2.230937 7.104865 7.620926 23 6 0 1.795325 5.502574 9.373655 24 6 0 1.660184 6.847937 9.749143 25 6 0 1.278785 7.323852 11.084019 26 6 0 1.083456 6.438396 12.146912 27 6 0 0.720746 6.909109 13.395011 28 6 0 0.549315 8.281624 13.593532 29 6 0 0.744307 9.176106 12.536712 30 6 0 1.106443 8.695382 11.293522 31 6 0 0.173861 8.771802 14.881155 32 1 0 5.052095 8.090963 0.489014 33 1 0 4.635048 5.108496 3.351015 34 1 0 1.258570 6.267420 3.203860 35 1 0 -0.148942 9.934318 1.583828 36 1 0 2.595193 8.894970 6.619388 37 1 0 1.646543 4.628500 9.985831 38 1 0 1.216435 5.374993 12.012090 39 1 0 0.571182 6.221926 14.214400 40 1 0 0.610937 10.236039 12.695234 41 1 0 1.258826 9.376319 10.469643 42 1 0 4.715617 8.544798 5.032931 43 1 0 5.023319 6.850319 5.481711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092179 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446623 4.551621 0.965017 0.000000 6 N 6.823840 5.200267 5.438998 4.154135 4.670015 7 N 6.485189 5.219805 3.473205 4.011161 4.631512 8 N 5.304179 5.311830 3.617962 2.865251 3.618373 9 N 2.598219 7.655195 4.714028 4.189964 4.253678 10 N 9.320896 14.625817 11.546014 11.681501 11.607764 11 C 7.236967 5.126597 4.672527 4.576509 5.108074 12 C 5.570758 5.288709 4.851399 3.002205 3.660251 13 C 4.248633 5.769820 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827745 1.407916 1.951781 15 C 4.524226 3.609083 2.354640 2.456302 2.517648 16 C 5.040975 2.343182 3.623920 2.777719 2.479174 17 C 6.330106 1.348810 4.079622 4.160378 3.809752 18 C 7.062355 2.369872 3.618818 5.045753 4.812639 19 C 6.726480 3.628206 2.370003 4.886909 4.847677 20 C 5.540633 4.056270 1.376884 3.755094 3.871906 21 C 2.802533 5.816462 2.843826 2.389704 2.694515 22 C 1.766743 6.670662 4.151782 2.852438 2.983368 23 C 1.677543 8.414824 6.560968 4.408220 4.360305 24 C 2.557208 8.556315 6.030202 4.879667 4.868675 25 C 3.983337 9.783451 7.036877 6.335878 6.299932 26 C 4.663357 10.850066 8.385133 7.272697 7.202956 27 C 6.038856 12.026315 9.400724 8.610457 8.532541 28 C 6.743323 12.238446 9.259363 9.102746 9.041788 29 C 6.300862 11.310125 8.062343 8.381072 8.348372 30 C 4.997408 10.055085 6.859813 7.001898 6.985807 31 C 8.165394 13.547312 10.504461 10.525737 10.456957 32 H 8.269822 5.376449 5.224836 5.589617 6.057154 33 H 5.028001 5.671917 5.465522 2.679735 3.332821 34 H 4.752039 2.554217 4.517358 2.435547 1.977697 35 H 8.057371 2.576268 4.533478 6.083367 5.788121 36 H 3.748025 6.102453 2.178262 3.367578 3.651474 37 H 2.408503 9.185862 7.625046 5.178570 5.086253 38 H 4.370052 10.876805 8.763087 7.110868 7.027088 39 H 6.720560 12.875832 10.421623 9.388151 9.293746 40 H 7.134581 11.670601 8.200223 9.014035 8.993444 41 H 4.953979 9.391368 5.925824 6.578384 6.593959 42 H 4.884249 6.213839 2.329951 3.293160 4.059226 43 H 3.905500 6.636982 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521339 14.280694 13.506863 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784111 14.312970 13 C 3.585191 2.425727 1.439029 4.671427 12.095535 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259095 3.189737 2.854644 4.635814 12.033021 16 C 4.138301 3.715542 3.436150 5.578209 12.897521 17 C 4.757053 4.279708 4.388904 6.619121 13.693696 18 C 5.456947 4.463544 4.867932 6.859412 13.674197 19 C 5.526810 4.016915 4.465652 6.151652 12.901876 20 C 4.936438 3.326761 3.467505 5.038747 12.098834 21 C 5.697709 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838275 1.340324 8.877945 23 C 8.455288 7.935654 6.809324 2.298158 7.752017 24 C 8.845344 7.970600 6.993615 1.333216 6.837680 25 C 10.265274 9.271425 8.354730 2.431135 5.370336 26 C 11.273378 10.441000 9.440584 3.704970 4.818495 27 C 12.587586 11.656235 10.704674 4.844014 3.498975 28 C 12.977463 11.827704 10.998581 5.044046 2.586975 29 C 12.119046 10.814829 10.088302 4.204654 3.500518 30 C 10.751229 9.498059 8.739871 2.823619 4.818354 31 C 14.379801 13.175457 12.379169 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865340 16.319627 33 H 2.146510 3.226647 2.126159 6.603862 14.047835 34 H 3.986476 4.119161 3.586333 5.784299 13.122815 35 H 6.247907 5.345057 5.864299 7.791818 14.362522 36 H 6.181414 4.673203 4.143823 2.546044 9.701612 37 H 9.188631 8.839947 7.658291 3.329761 7.685710 38 H 11.132359 10.508011 9.416584 4.059975 5.615696 39 H 13.392315 12.562947 11.561310 5.803263 3.480441 40 H 12.605005 11.152443 10.535512 4.841792 3.482103 41 H 10.143386 8.746090 8.096204 2.462911 5.634384 42 H 4.202042 2.490253 2.046712 4.748962 11.939035 43 H 4.000195 3.234112 2.078038 4.614606 11.875688 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982607 3.592242 2.540349 1.555753 0.000000 16 C 4.080963 3.709536 3.552690 2.554554 1.394135 17 C 4.484301 4.662786 4.679485 3.816354 2.384609 18 C 4.846728 5.426298 5.059618 4.341483 2.786106 19 C 4.738313 5.332651 4.409823 3.854222 2.431254 20 C 4.279618 4.463512 3.140841 2.575029 1.390575 21 C 5.592011 4.604178 2.498407 1.472198 2.424267 22 C 6.771681 5.504811 3.566055 2.556314 3.607071 23 C 8.789599 7.190645 5.612023 4.708107 5.824186 24 C 8.969953 7.610519 5.671263 4.773333 5.745745 25 C 10.326184 9.035964 6.991588 6.140968 7.019850 26 C 11.444777 10.011469 8.102984 7.267983 8.220787 27 C 12.703119 11.331792 9.338381 8.525722 9.415227 28 C 12.949282 11.760141 9.600232 8.809931 9.569663 29 C 11.978225 10.948851 8.688754 7.912517 8.566130 30 C 10.639345 9.578976 7.349567 6.542394 7.238588 31 C 14.318977 13.167664 10.972408 10.203260 10.922440 32 H 1.077318 3.125869 4.441213 5.198784 4.726866 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281673 3.495585 3.790406 2.785532 2.174619 35 H 5.599718 6.360161 6.128324 5.423265 3.867540 36 H 5.842643 5.198211 2.903962 2.186777 2.666124 37 H 9.628326 7.918283 6.519013 5.651597 6.784247 38 H 11.430540 9.852889 8.139605 7.309684 8.353095 39 H 13.576569 12.120241 10.213657 9.408486 10.341513 40 H 12.356102 11.481283 9.143649 8.407657 8.940227 41 H 9.922876 9.026763 6.719911 5.935849 6.508851 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549210 4.676604 4.973371 4.270905 2.989840 22 C 4.494093 5.664223 6.081247 5.487405 4.281288 23 C 6.429541 7.627069 8.221849 7.786365 6.640500 24 C 6.543476 7.632163 7.996581 7.391344 6.289058 25 C 7.848120 8.849351 9.095741 8.427545 7.403947 26 C 8.959172 9.998073 10.338836 9.741056 8.707611 27 C 10.183660 11.160550 11.411618 10.768251 9.791995 28 C 10.425176 11.300921 11.382507 10.643293 9.750258 29 C 9.494055 10.304613 10.271429 9.460021 8.610633 30 C 8.171564 9.038185 9.071770 8.280078 7.361719 31 C 11.783900 12.612351 12.633542 11.873583 11.033583 32 H 4.727992 4.846750 5.039875 5.007649 4.812175 33 H 4.037109 5.143729 6.065545 6.028656 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686816 37 H 7.285807 8.490912 9.164015 8.798389 7.666069 38 H 8.994980 10.102172 10.580257 10.072925 8.995725 39 H 11.058399 12.059928 12.371567 11.771311 10.783247 40 H 9.913310 10.626435 10.454245 9.577039 8.820384 41 H 7.513249 8.310537 8.230666 7.364834 6.487230 42 H 4.061062 5.005065 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397113 27 C 7.201067 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204135 4.250743 2.783362 29 C 6.455531 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157186 3.788730 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502425 7.732754 9.810359 9.939827 11.272997 33 H 4.633324 5.291255 6.670196 7.267152 8.716173 34 H 3.878535 4.599704 6.240149 6.583238 7.950683 35 H 6.010102 7.079279 9.170711 8.914654 9.955229 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184176 4.827421 2.704207 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178775 5.902657 4.610815 3.394535 41 H 4.465576 3.770901 4.061394 2.659498 2.142540 42 H 2.684594 3.865846 6.051869 5.870065 7.065281 43 H 2.813235 3.526816 5.232933 5.433383 6.755119 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425283 13.664630 13.857841 12.840623 11.518284 33 H 9.578635 10.929128 11.474803 10.773130 9.402139 34 H 8.946400 10.225487 10.606853 9.789129 8.447530 35 H 11.194598 12.223432 12.142980 11.015373 9.868592 36 H 6.234871 7.305222 7.293867 6.206411 4.909555 37 H 2.874554 4.204853 5.250213 5.291667 4.305961 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260645 9.410572 9.524244 8.513318 7.227988 43 H 7.753522 9.007547 9.373739 8.572763 7.247297 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894422 4.154526 0.000000 34 H 11.991986 5.008645 3.572864 0.000000 35 H 13.351950 5.625599 7.021258 4.248734 0.000000 36 H 8.610157 6.653141 5.401912 4.511808 5.828155 37 H 6.580269 10.666582 7.292622 6.987969 10.097976 38 H 4.566925 12.444680 9.315158 8.853424 11.463000 39 H 2.665387 14.558780 11.651947 11.032069 13.184528 40 H 2.667073 13.164993 11.392962 10.308033 11.141445 41 H 4.583015 10.754255 8.960360 7.902965 9.013928 42 H 10.847424 4.578904 3.826683 4.525828 6.122990 43 H 10.749832 5.144614 2.779311 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585777 2.201811 0.000000 39 H 8.302167 4.645019 2.446184 0.000000 40 H 6.530822 6.313307 4.946017 4.292149 0.000000 41 H 4.103905 4.788130 4.288538 4.944315 2.472273 42 H 2.671267 7.020529 8.426186 10.337865 8.855483 43 H 3.372047 6.051958 7.701611 9.822232 9.108629 41 42 43 41 H 0.000000 42 H 6.496051 0.000000 43 H 6.740293 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355789 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0824571753 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0472654160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000003 -0.000003 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3035. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2466 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2143 1810. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001091 -0.000000254 -0.000000551 2 9 -0.000001800 0.000002718 0.000000675 3 9 0.000000880 0.000000011 0.000000352 4 8 -0.000001583 0.000000062 -0.000000592 5 1 -0.000001711 0.000000650 -0.000000346 6 7 -0.000002473 -0.000000356 -0.000001140 7 7 -0.000000927 -0.000000561 -0.000000648 8 7 -0.000001319 -0.000000699 -0.000000825 9 7 0.000000613 -0.000000276 0.000000112 10 7 0.000003683 -0.000000747 0.000001096 11 6 -0.000001685 -0.000000372 -0.000000848 12 6 -0.000002143 -0.000000550 -0.000001169 13 6 -0.000000671 -0.000000854 -0.000000713 14 6 -0.000000672 -0.000000052 -0.000000306 15 6 -0.000000547 0.000000678 0.000000140 16 6 -0.000001280 0.000001393 0.000000217 17 6 -0.000001148 0.000002035 0.000000599 18 6 -0.000000307 0.000002057 0.000000928 19 6 0.000000363 0.000001426 0.000000834 20 6 0.000000262 0.000000704 0.000000458 21 6 0.000000031 -0.000000173 -0.000000097 22 6 -0.000000053 -0.000000202 -0.000000116 23 6 -0.000000481 -0.000000361 -0.000000389 24 6 0.000000453 -0.000000380 -0.000000045 25 6 0.000001114 -0.000000458 0.000000209 26 6 0.000000896 -0.000000602 0.000000078 27 6 0.000001566 -0.000000622 0.000000291 28 6 0.000002444 -0.000000592 0.000000702 29 6 0.000002660 -0.000000510 0.000000852 30 6 0.000002001 -0.000000388 0.000000597 31 6 0.000003174 -0.000000742 0.000000772 32 1 -0.000001667 -0.000000209 -0.000000763 33 1 -0.000002573 -0.000000643 -0.000001337 34 1 -0.000001916 0.000001417 -0.000000024 35 1 -0.000000221 0.000002640 0.000001269 36 1 0.000000690 -0.000000171 0.000000176 37 1 -0.000000840 -0.000000406 -0.000000551 38 1 0.000000235 -0.000000639 -0.000000236 39 1 0.000001410 -0.000000772 0.000000151 40 1 0.000003351 -0.000000446 0.000001093 41 1 0.000002157 -0.000000299 0.000000692 42 1 0.000000004 -0.000001077 -0.000000555 43 1 -0.000000882 -0.000001377 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003683 RMS 0.000001150 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 0.000000019 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 72 Trust test= 0.00D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00331 0.00525 0.00615 0.00957 Eigenvalues --- 0.01171 0.01340 0.01514 0.01624 0.01842 Eigenvalues --- 0.01872 0.01911 0.02003 0.02100 0.02120 Eigenvalues --- 0.02124 0.02151 0.02184 0.02189 0.02221 Eigenvalues --- 0.02228 0.02235 0.02254 0.02258 0.02294 Eigenvalues --- 0.02318 0.02454 0.02483 0.02502 0.02525 Eigenvalues --- 0.02707 0.03612 0.04714 0.05325 0.05517 Eigenvalues --- 0.05726 0.06418 0.06500 0.07287 0.07403 Eigenvalues --- 0.07963 0.08346 0.09140 0.11898 0.12760 Eigenvalues --- 0.14313 0.15755 0.15895 0.15956 0.15994 Eigenvalues --- 0.16004 0.16007 0.16019 0.16064 0.16122 Eigenvalues --- 0.16149 0.16704 0.19843 0.21570 0.22098 Eigenvalues --- 0.22970 0.23009 0.23187 0.23677 0.23820 Eigenvalues --- 0.23924 0.24306 0.24706 0.24940 0.25004 Eigenvalues --- 0.25169 0.25772 0.25868 0.26181 0.26649 Eigenvalues --- 0.28645 0.29343 0.32960 0.33967 0.34764 Eigenvalues --- 0.34937 0.35447 0.35546 0.35776 0.35851 Eigenvalues --- 0.35878 0.35924 0.35955 0.36168 0.36336 Eigenvalues --- 0.36448 0.36526 0.36847 0.38377 0.40889 Eigenvalues --- 0.41241 0.41497 0.42592 0.42773 0.42977 Eigenvalues --- 0.43868 0.45132 0.45869 0.46292 0.46449 Eigenvalues --- 0.46991 0.47205 0.47554 0.47646 0.50123 Eigenvalues --- 0.50341 0.52233 0.52304 0.52580 0.53409 Eigenvalues --- 0.53895 0.54958 0.56085 0.57436 0.57832 Eigenvalues --- 0.60744 0.67001 1.28906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.42632290D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.68756530D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08078 D3 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08116 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10490 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02666 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94531 D48 1.20632 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24378 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11473 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08782 -0.00000 0.00000 -0.00001 -0.00001 -3.08784 D80 0.05483 -0.00000 0.00000 -0.00001 -0.00001 0.05482 D81 0.06418 -0.00000 0.00000 -0.00001 -0.00001 0.06416 D82 -3.07635 0.00000 0.00000 -0.00001 -0.00001 -3.07637 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13645 D94 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.265082D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233567 5.343779 7.762169 2 9 0 -0.194415 7.364170 1.412226 3 9 0 2.991364 10.101031 4.849274 4 8 0 2.755384 5.899209 5.089570 5 1 0 1.812183 5.708054 5.018230 6 7 0 4.877949 6.224322 1.533469 7 7 0 4.822031 8.232269 2.564653 8 7 0 4.703351 7.230556 3.463963 9 7 0 1.900429 7.716658 8.766761 10 7 0 -0.131173 9.169924 15.925975 11 6 0 4.927766 7.576506 1.427350 12 6 0 4.727047 6.045527 2.830284 13 6 0 4.437392 7.514108 4.849484 14 6 0 2.941737 7.292267 5.172581 15 6 0 2.057501 8.057058 4.146135 16 6 0 1.276717 7.346045 3.235943 17 6 0 0.554447 8.056583 2.294868 18 6 0 0.537358 9.448235 2.270988 19 6 0 1.343659 10.155244 3.146616 20 6 0 2.095445 9.442819 4.036933 21 6 0 2.587095 7.820917 6.500031 22 6 0 2.230949 7.104865 7.620927 23 6 0 1.795333 5.502574 9.373655 24 6 0 1.660191 6.847937 9.749143 25 6 0 1.278787 7.323853 11.084018 26 6 0 1.083438 6.438396 12.146906 27 6 0 0.720722 6.909109 13.395004 28 6 0 0.549306 8.281626 13.593527 29 6 0 0.744318 9.176108 12.536711 30 6 0 1.106459 8.695385 11.293523 31 6 0 0.173846 8.771803 14.881148 32 1 0 5.052078 8.090968 0.489006 33 1 0 4.635054 5.108499 3.351007 34 1 0 1.258568 6.267416 3.203873 35 1 0 -0.148958 9.934312 1.583848 36 1 0 2.595207 8.894970 6.619389 37 1 0 1.646550 4.628500 9.985831 38 1 0 1.216404 5.374991 12.012082 39 1 0 0.571142 6.221926 14.214388 40 1 0 0.610959 10.236043 12.695236 41 1 0 1.258857 9.376322 10.469648 42 1 0 4.715625 8.544799 5.032925 43 1 0 5.023331 6.850320 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200272 5.438992 4.154135 4.670012 7 N 6.485190 5.219810 3.473198 4.011160 4.631510 8 N 5.304182 5.311835 3.617957 2.865251 3.618371 9 N 2.598219 7.655181 4.714030 4.189964 4.253676 10 N 9.320896 14.625787 11.546017 11.681500 11.607759 11 C 7.236968 5.126602 4.672519 4.576508 5.108071 12 C 5.570762 5.288714 4.851394 3.002205 3.660249 13 C 4.248636 5.769823 2.963641 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479171 17 C 6.330097 1.348810 4.079622 4.160378 3.809749 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726476 3.628206 2.370003 4.886909 4.847676 20 C 5.540631 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816458 2.843827 2.389704 2.694516 22 C 1.766743 6.670652 4.151784 2.852438 2.983367 23 C 1.677543 8.414808 6.560970 4.408220 4.360302 24 C 2.557208 8.556298 6.030204 4.879666 4.868672 25 C 3.983337 9.783430 7.036880 6.335878 6.299928 26 C 4.663357 10.850038 8.385137 7.272696 7.202950 27 C 6.038856 12.026284 9.400728 8.610457 8.532535 28 C 6.743324 12.238421 9.259366 9.102745 9.041783 29 C 6.300862 11.310107 8.062344 8.381072 8.348371 30 C 4.997409 10.055070 6.859815 7.001898 6.985806 31 C 8.165394 13.547284 10.504464 10.525736 10.456953 32 H 8.269822 5.376454 5.224828 5.589616 6.057150 33 H 5.028006 5.671921 5.465519 2.679735 3.332821 34 H 4.752031 2.554217 4.517359 2.435547 1.977693 35 H 8.057362 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102449 2.178264 3.367578 3.651475 37 H 2.408502 9.185845 7.625047 5.178570 5.086249 38 H 4.370052 10.876773 8.763091 7.110867 7.027080 39 H 6.720560 12.875797 10.421627 9.388150 9.293738 40 H 7.134581 11.670587 8.200224 9.014035 8.993444 41 H 4.953979 9.391361 5.925824 6.578385 6.593961 42 H 4.884253 6.213843 2.329949 3.293160 4.059226 43 H 3.905506 6.636984 3.885354 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875155 6.017669 0.000000 10 N 15.521343 14.280698 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204864 1.344025 6.784114 14.312976 13 C 3.585191 2.425727 1.439029 4.671431 12.095543 14 C 4.258234 3.349686 2.454887 3.765974 11.340364 15 C 4.259093 3.189735 2.854643 4.635809 12.033012 16 C 4.138303 3.715545 3.436153 5.578200 12.897503 17 C 4.757056 4.279711 4.388907 6.619109 13.693672 18 C 5.456948 4.463545 4.867934 6.859401 13.674174 19 C 5.526807 4.016913 4.465651 6.151644 12.901861 20 C 4.936434 3.326757 3.467503 5.038743 12.098827 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696201 5.792293 4.838277 1.340324 8.877945 23 C 8.455292 7.935656 6.809329 2.298158 7.752017 24 C 8.845346 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271428 8.354734 2.431135 5.370336 26 C 11.273384 10.441007 9.440593 3.704971 4.818494 27 C 12.587592 11.656242 10.704683 4.844014 3.498975 28 C 12.977467 11.827708 10.998587 5.044046 2.586975 29 C 12.119046 10.814829 10.088304 4.204654 3.500518 30 C 10.751229 9.498058 8.739872 2.823618 4.818354 31 C 14.379804 13.175460 12.379175 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319628 33 H 2.146510 3.226647 2.126159 6.603866 14.047843 34 H 3.986480 4.119165 3.586338 5.784290 13.122797 35 H 6.247909 5.345060 5.864301 7.791804 14.362493 36 H 6.181412 4.673200 4.143822 2.546044 9.701612 37 H 9.188635 8.839950 7.658296 3.329761 7.685710 38 H 11.132367 10.508020 9.416595 4.059976 5.615696 39 H 13.392322 12.562956 11.561321 5.803264 3.480441 40 H 12.605004 11.152441 10.535512 4.841792 3.482103 41 H 10.143383 8.746085 8.096202 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939044 43 H 4.000194 3.234112 2.078038 4.614614 11.875702 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982605 3.592241 2.540350 1.555753 0.000000 16 C 4.080965 3.709539 3.552692 2.554555 1.394135 17 C 4.484303 4.662789 4.679487 3.816355 2.384609 18 C 4.846728 5.426299 5.059620 4.341483 2.786105 19 C 4.738310 5.332650 4.409824 3.854222 2.431254 20 C 4.279613 4.463510 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607067 23 C 8.789601 7.190650 5.612029 4.708107 5.824181 24 C 8.969955 7.610524 5.671268 4.773333 5.745739 25 C 10.326186 9.035969 6.991595 6.140968 7.019843 26 C 11.444781 10.011477 8.102995 7.267983 8.220778 27 C 12.703124 11.331801 9.338392 8.525723 9.415218 28 C 12.949284 11.760147 9.600239 8.809931 9.569655 29 C 11.978225 10.948854 8.688757 7.912517 8.566125 30 C 10.639344 9.578978 7.349569 6.542394 7.238584 31 C 14.318979 13.167670 10.972416 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198782 4.726864 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281677 3.495590 3.790409 2.785532 2.174619 35 H 5.599720 6.360163 6.128326 5.423265 3.867540 36 H 5.842640 5.198210 2.903961 2.186777 2.666123 37 H 9.628328 7.918288 6.519018 5.651596 6.784242 38 H 11.430548 9.852900 8.139619 7.309685 8.353086 39 H 13.576575 12.120251 10.213670 9.408487 10.341503 40 H 12.356100 11.481283 9.143650 8.407656 8.940222 41 H 9.922872 9.026761 6.719909 5.935848 6.508848 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549206 4.676600 4.973368 4.270903 2.989839 22 C 4.494086 5.664215 6.081240 5.487401 4.281285 23 C 6.429530 7.627056 8.221837 7.786358 6.640496 24 C 6.543465 7.632149 7.996567 7.391335 6.289053 25 C 7.848106 8.849334 9.095724 8.427535 7.403941 26 C 8.959154 9.998050 10.338814 9.741042 8.707604 27 C 10.183641 11.160526 11.411595 10.768236 9.791988 28 C 10.425161 11.300901 11.382487 10.643280 9.750251 29 C 9.494044 10.304598 10.271415 9.460012 8.610627 30 C 8.171554 9.038173 9.071758 8.280070 7.361715 31 C 11.783883 12.612329 12.633520 11.873568 11.033576 32 H 4.727994 4.846752 5.039874 5.007644 4.812169 33 H 4.037112 5.143732 6.065546 6.028656 5.070151 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947821 4.854799 4.842461 3.900618 2.686816 37 H 7.285795 8.490898 9.164003 8.798381 7.666065 38 H 8.994960 10.102147 10.580233 10.072910 8.995717 39 H 11.058379 12.059900 12.371540 11.771294 10.783239 40 H 9.913301 10.626424 10.454233 9.577031 8.820380 41 H 7.513244 8.310531 8.230659 7.364830 6.487227 42 H 4.061064 5.005069 5.089441 4.185912 2.943431 43 H 4.396168 5.619778 6.097688 5.469474 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004959 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502423 7.732753 9.810360 9.939827 11.272998 33 H 4.633325 5.291258 6.670202 7.267158 8.716179 34 H 3.878532 4.599697 6.240137 6.583226 7.950670 35 H 6.010098 7.079270 9.170696 8.914638 9.955209 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704207 2.736314 2.159458 39 H 8.132167 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684595 3.865849 6.051874 5.870071 7.065288 43 H 2.813237 3.526822 5.232942 5.433393 6.755130 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425286 13.664634 13.857842 12.840621 11.518282 33 H 9.578644 10.929138 11.474811 10.773135 9.402142 34 H 8.946382 10.225468 10.606838 9.789117 8.447521 35 H 11.194571 12.223404 12.142954 11.015355 9.868577 36 H 6.234873 7.305223 7.293867 6.206411 4.909555 37 H 2.874555 4.204854 5.250214 5.291668 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260656 9.410584 9.524253 8.513322 7.227990 43 H 7.753539 9.007565 9.373752 8.572770 7.247303 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991969 5.008649 3.572869 0.000000 35 H 13.351922 5.625600 7.021260 4.248734 0.000000 36 H 8.610158 6.653137 5.401912 4.511806 5.828151 37 H 6.580270 10.666583 7.292629 6.987956 10.097961 38 H 4.566925 12.444686 9.315170 8.853403 11.462971 39 H 2.665387 14.558785 11.651958 11.032047 13.184495 40 H 2.667073 13.164989 11.392965 10.308024 11.141430 41 H 4.583015 10.754250 8.960361 7.902961 9.013919 42 H 10.847432 4.578904 3.826683 4.525832 6.122994 43 H 10.749845 5.144614 2.779310 4.438663 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201810 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103904 4.788131 4.288538 4.944314 2.472272 42 H 2.671266 7.020534 8.426201 10.337879 8.855484 43 H 3.372048 6.051967 7.701632 9.822253 9.108633 41 42 43 41 H 0.000000 42 H 6.496048 0.000000 43 H 6.740293 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827749798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475832179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000017 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2541. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2140 409. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2541. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2648 2438. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001088 -0.000000232 -0.000000535 2 9 -0.000001821 0.000002693 0.000000646 3 9 0.000000856 -0.000000021 0.000000325 4 8 -0.000001564 0.000000058 -0.000000580 5 1 -0.000001683 0.000000662 -0.000000331 6 7 -0.000002419 -0.000000341 -0.000001155 7 7 -0.000000957 -0.000000562 -0.000000684 8 7 -0.000001214 -0.000000721 -0.000000877 9 7 0.000000681 -0.000000326 0.000000097 10 7 0.000003718 -0.000000772 0.000001041 11 6 -0.000001681 -0.000000349 -0.000000847 12 6 -0.000002216 -0.000000584 -0.000001135 13 6 -0.000000663 -0.000000880 -0.000000688 14 6 -0.000000790 -0.000000001 -0.000000235 15 6 -0.000000569 0.000000691 0.000000122 16 6 -0.000001230 0.000001418 0.000000230 17 6 -0.000001132 0.000002054 0.000000606 18 6 -0.000000346 0.000001976 0.000000887 19 6 0.000000403 0.000001551 0.000000871 20 6 0.000000258 0.000000640 0.000000530 21 6 -0.000000001 -0.000000189 -0.000000047 22 6 -0.000000073 -0.000000151 -0.000000178 23 6 -0.000000491 -0.000000388 -0.000000409 24 6 0.000000387 -0.000000304 -0.000000015 25 6 0.000001113 -0.000000452 0.000000216 26 6 0.000000915 -0.000000590 0.000000031 27 6 0.000001588 -0.000000765 0.000000254 28 6 0.000002476 -0.000000633 0.000000603 29 6 0.000002680 -0.000000425 0.000000728 30 6 0.000002003 -0.000000432 0.000000558 31 6 0.000003075 -0.000000621 0.000001066 32 1 -0.000001650 -0.000000212 -0.000000764 33 1 -0.000002566 -0.000000632 -0.000001343 34 1 -0.000001922 0.000001426 -0.000000047 35 1 -0.000000220 0.000002656 0.000001247 36 1 0.000000696 -0.000000229 0.000000176 37 1 -0.000000823 -0.000000424 -0.000000528 38 1 0.000000242 -0.000000631 -0.000000227 39 1 0.000001413 -0.000000777 0.000000183 40 1 0.000003346 -0.000000425 0.000001111 41 1 0.000002152 -0.000000303 0.000000709 42 1 -0.000000009 -0.000001090 -0.000000558 43 1 -0.000000873 -0.000001365 -0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003718 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000027 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 73 DE= 1.54D-10 DEPred=-1.27D-12 R=-1.21D+02 Trust test=-1.21D+02 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00098 0.00352 0.00522 0.00610 0.00960 Eigenvalues --- 0.01172 0.01339 0.01516 0.01629 0.01843 Eigenvalues --- 0.01860 0.01893 0.02012 0.02097 0.02120 Eigenvalues --- 0.02129 0.02153 0.02184 0.02190 0.02220 Eigenvalues --- 0.02229 0.02234 0.02254 0.02259 0.02297 Eigenvalues --- 0.02325 0.02447 0.02483 0.02501 0.02520 Eigenvalues --- 0.02710 0.03612 0.04713 0.05353 0.05524 Eigenvalues --- 0.05754 0.06418 0.06539 0.07285 0.07435 Eigenvalues --- 0.07958 0.08346 0.09135 0.11868 0.12758 Eigenvalues --- 0.14300 0.15753 0.15894 0.15955 0.15993 Eigenvalues --- 0.16004 0.16007 0.16020 0.16067 0.16123 Eigenvalues --- 0.16149 0.16699 0.19855 0.21528 0.22090 Eigenvalues --- 0.22923 0.23007 0.23168 0.23685 0.23819 Eigenvalues --- 0.23929 0.24320 0.24699 0.24938 0.24992 Eigenvalues --- 0.25177 0.25753 0.25865 0.26185 0.26655 Eigenvalues --- 0.28643 0.29330 0.32967 0.33990 0.34755 Eigenvalues --- 0.34939 0.35476 0.35557 0.35783 0.35849 Eigenvalues --- 0.35879 0.35923 0.35955 0.36162 0.36337 Eigenvalues --- 0.36449 0.36531 0.36811 0.38448 0.40909 Eigenvalues --- 0.41212 0.41538 0.42506 0.42784 0.42976 Eigenvalues --- 0.43877 0.45088 0.45836 0.46283 0.46414 Eigenvalues --- 0.46977 0.47205 0.47547 0.47630 0.50140 Eigenvalues --- 0.50362 0.52254 0.52290 0.52579 0.53406 Eigenvalues --- 0.53882 0.54983 0.56128 0.57485 0.57886 Eigenvalues --- 0.60753 0.67024 1.28911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-9.78652027D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.79163283D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 -0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93117 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08116 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00001 -0.00001 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12355 D41 1.95888 -0.00000 0.00000 -0.00001 -0.00001 1.95888 D42 -1.09595 -0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00001 -0.00001 -2.21053 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10490 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02666 D47 -1.94531 0.00000 0.00000 0.00001 0.00001 -1.94530 D48 1.20631 -0.00000 0.00000 0.00000 0.00000 1.20632 D49 2.24378 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 -0.00001 -0.00001 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13289 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08784 0.00000 0.00000 0.00002 0.00002 -3.08782 D80 0.05482 0.00000 0.00000 0.00002 0.00002 0.05484 D81 0.06416 0.00000 0.00000 0.00002 0.00002 0.06418 D82 -3.07637 -0.00000 0.00000 0.00002 0.00002 -3.07635 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13645 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000019 0.000004 NO Predicted change in Energy=-2.726606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233550 5.343780 7.762167 2 9 0 -0.194389 7.364176 1.412191 3 9 0 2.991348 10.101034 4.849279 4 8 0 2.755366 5.899212 5.089568 5 1 0 1.812166 5.708058 5.018224 6 7 0 4.877957 6.224316 1.533483 7 7 0 4.822036 8.232265 2.564664 8 7 0 4.703347 7.230553 3.463973 9 7 0 1.900415 7.716658 8.766761 10 7 0 -0.131143 9.169920 15.925988 11 6 0 4.927778 7.576500 1.427362 12 6 0 4.727045 6.045523 2.830296 13 6 0 4.437379 7.514108 4.849492 14 6 0 2.941721 7.292270 5.172580 15 6 0 2.057494 8.057061 4.146127 16 6 0 1.276722 7.346050 3.235925 17 6 0 0.554462 8.056589 2.294843 18 6 0 0.537373 9.448240 2.270964 19 6 0 1.343663 10.155249 3.146602 20 6 0 2.095439 9.442822 4.036928 21 6 0 2.587074 7.820919 6.500030 22 6 0 2.230931 7.104866 7.620926 23 6 0 1.795323 5.502575 9.373655 24 6 0 1.660182 6.847937 9.749143 25 6 0 1.278785 7.323852 11.084021 26 6 0 1.083462 6.438396 12.146914 27 6 0 0.720754 6.909108 13.395014 28 6 0 0.549319 8.281623 13.593535 29 6 0 0.744307 9.176105 12.536714 30 6 0 1.106440 8.695382 11.293523 31 6 0 0.173868 8.771800 14.881159 32 1 0 5.052099 8.090960 0.489018 33 1 0 4.635045 5.108496 3.351020 34 1 0 1.258574 6.267421 3.203853 35 1 0 -0.148933 9.934318 1.583814 36 1 0 2.595185 8.894972 6.619388 37 1 0 1.646541 4.628500 9.985831 38 1 0 1.216444 5.374992 12.012093 39 1 0 0.571194 6.221925 14.214403 40 1 0 0.610934 10.236038 12.695236 41 1 0 1.258818 9.376319 10.469644 42 1 0 4.715612 8.544799 5.032933 43 1 0 5.023313 6.850320 5.481716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092185 0.000000 3 F 5.629444 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799908 4.446624 4.551621 0.965017 0.000000 6 N 6.823836 5.200259 5.439002 4.154134 4.670013 7 N 6.485187 5.219799 3.473210 4.011160 4.631512 8 N 5.304176 5.311825 3.617965 2.865250 3.618372 9 N 2.598219 7.655204 4.714026 4.189964 4.253680 10 N 9.320896 14.625834 11.546013 11.681501 11.607767 11 C 7.236964 5.126588 4.672531 4.576508 5.108072 12 C 5.570754 5.288703 4.851402 3.002205 3.660250 13 C 4.248630 5.769818 2.963645 2.344076 3.190929 14 C 3.317240 4.897028 2.827745 1.407917 1.951781 15 C 4.524228 3.609083 2.354640 2.456302 2.517648 16 C 5.040979 2.343182 3.623920 2.777719 2.479174 17 C 6.330111 1.348810 4.079622 4.160378 3.809753 18 C 7.062359 2.369872 3.618818 5.045753 4.812639 19 C 6.726483 3.628206 2.370003 4.886909 4.847677 20 C 5.540635 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816465 2.843825 2.389703 2.694516 22 C 1.766743 6.670668 4.151781 2.852438 2.983369 23 C 1.677543 8.414833 6.560966 4.408219 4.360308 24 C 2.557208 8.556326 6.030200 4.879666 4.868677 25 C 3.983337 9.783464 7.036876 6.335878 6.299935 26 C 4.663357 10.850081 8.385131 7.272696 7.202960 27 C 6.038856 12.026331 9.400722 8.610457 8.532545 28 C 6.743323 12.238462 9.259362 9.102745 9.041791 29 C 6.300862 11.310139 8.062341 8.381072 8.348375 30 C 4.997408 10.055098 6.859812 7.001898 6.985809 31 C 8.165394 13.547329 10.504460 10.525737 10.456960 32 H 8.269819 5.376440 5.224841 5.589616 6.057152 33 H 5.027997 5.671912 5.465524 2.679734 3.332821 34 H 4.752043 2.554218 4.517358 2.435546 1.977698 35 H 8.057376 2.576268 4.533478 6.083367 5.788122 36 H 3.748025 6.102456 2.178260 3.367578 3.651474 37 H 2.408503 9.185872 7.625044 5.178570 5.086256 38 H 4.370052 10.876820 8.763085 7.110867 7.027092 39 H 6.720560 12.875849 10.421621 9.388150 9.293750 40 H 7.134581 11.670615 8.200222 9.014035 8.993446 41 H 4.953979 9.391378 5.925823 6.578384 6.593960 42 H 4.884248 6.213836 2.329953 3.293160 4.059226 43 H 3.905496 6.636980 3.885357 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963238 6.875153 6.017664 0.000000 10 N 15.521337 14.280693 13.506860 7.582463 0.000000 11 C 1.357257 1.317066 2.077940 7.940487 15.438323 12 C 1.317751 2.204864 1.344026 6.784109 14.312966 13 C 3.585191 2.425727 1.439029 4.671424 12.095531 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635817 12.033026 16 C 4.138296 3.715538 3.436147 5.578215 12.897530 17 C 4.757048 4.279703 4.388900 6.619128 13.693710 18 C 5.456943 4.463540 4.867930 6.859419 13.674212 19 C 5.526809 4.016914 4.465652 6.151657 12.901886 20 C 4.936439 3.326762 3.467506 5.038749 12.098839 21 C 5.697708 4.544378 3.747637 2.370747 9.902384 22 C 6.696199 5.792291 4.838273 1.340324 8.877945 23 C 8.455285 7.935651 6.809321 2.298158 7.752017 24 C 8.845341 7.970598 6.993612 1.333216 6.837680 25 C 10.265272 9.271423 8.354727 2.431135 5.370336 26 C 11.273374 10.440998 9.440580 3.704970 4.818495 27 C 12.587582 11.656233 10.704670 4.844014 3.498975 28 C 12.977461 11.827703 10.998578 5.044046 2.586975 29 C 12.119044 10.814828 10.088300 4.204654 3.500519 30 C 10.751228 9.498059 8.739869 2.823619 4.818354 31 C 14.379798 13.175455 12.379166 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319626 33 H 2.146510 3.226648 2.126159 6.603859 14.047830 34 H 3.986469 4.119155 3.586328 5.784305 13.122825 35 H 6.247902 5.345053 5.864296 7.791827 14.362541 36 H 6.181414 4.673204 4.143824 2.546043 9.701612 37 H 9.188627 8.839944 7.658288 3.329761 7.685709 38 H 11.132354 10.508007 9.416578 4.059975 5.615696 39 H 13.392310 12.562944 11.561305 5.803263 3.480441 40 H 12.605005 11.152443 10.535511 4.841792 3.482104 41 H 10.143385 8.746090 8.096203 2.462911 5.634384 42 H 4.202042 2.490253 2.046712 4.748960 11.939031 43 H 4.000195 3.234112 2.078038 4.614602 11.875680 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080958 3.709532 3.552688 2.554554 1.394135 17 C 4.484295 4.662782 4.679483 3.816354 2.384609 18 C 4.846723 5.426295 5.059616 4.341483 2.786105 19 C 4.738313 5.332651 4.409823 3.854222 2.431255 20 C 4.279619 4.463513 3.140841 2.575029 1.390575 21 C 5.592011 4.604177 2.498406 1.472198 2.424268 22 C 6.771680 5.504808 3.566053 2.556313 3.607074 23 C 8.789596 7.190641 5.612020 4.708106 5.824189 24 C 8.969951 7.610516 5.671259 4.773333 5.745748 25 C 10.326182 9.035961 6.991585 6.140968 7.019854 26 C 11.444774 10.011464 8.102980 7.267982 8.220791 27 C 12.703116 11.331788 9.338376 8.525722 9.415231 28 C 12.949280 11.760138 9.600228 8.809931 9.569667 29 C 11.978225 10.948849 8.688751 7.912518 8.566135 30 C 10.639344 9.578973 7.349564 6.542394 7.238593 31 C 14.318975 13.167661 10.972404 10.203261 10.922445 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996248 34 H 4.281666 3.495579 3.790403 2.785531 2.174619 35 H 5.599712 6.360158 6.128322 5.423265 3.867540 36 H 5.842644 5.198211 2.903962 2.186777 2.666125 37 H 9.628323 7.918278 6.519009 5.651596 6.784250 38 H 11.430536 9.852884 8.139600 7.309683 8.353100 39 H 13.576565 12.120235 10.213652 9.408486 10.341518 40 H 12.356102 11.481281 9.143647 8.407657 8.940231 41 H 9.922876 9.026761 6.719909 5.935849 6.508854 42 H 3.739353 3.331384 1.083231 2.176010 2.844275 43 H 4.119982 2.786665 1.087952 2.150328 3.469308 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549212 4.676607 4.973374 4.270907 2.989841 22 C 4.494098 5.664228 6.081253 5.487409 4.281290 23 C 6.429547 7.627077 8.221857 7.786370 6.640503 24 C 6.543483 7.632172 7.996589 7.391350 6.289061 25 C 7.848127 8.849361 9.095751 8.427553 7.403950 26 C 8.959180 9.998085 10.338848 9.741064 8.707615 27 C 10.183669 11.160563 11.411631 10.768259 9.791999 28 C 10.425186 11.300934 11.382520 10.643302 9.750262 29 C 9.494064 10.304624 10.271441 9.460030 8.610637 30 C 8.171571 9.038195 9.071781 8.280085 7.361723 31 C 11.783910 12.612364 12.633556 11.873592 11.033588 32 H 4.727987 4.846743 5.039869 5.007647 4.812176 33 H 4.037107 5.143726 6.065543 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361033 36 H 3.947826 4.854804 4.842467 3.900622 2.686817 37 H 7.285813 8.490920 9.164023 8.798394 7.666072 38 H 8.994989 10.102184 10.580268 10.072933 8.995728 39 H 11.058409 12.059941 12.371580 11.771320 10.783251 40 H 9.913318 10.626446 10.454257 9.577048 8.820388 41 H 7.513255 8.310546 8.230675 7.364841 6.487233 42 H 4.061059 5.005063 5.089436 4.185909 2.943430 43 H 4.396165 5.619775 6.097685 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516043 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004958 4.716507 3.012221 2.499927 1.397113 27 C 7.201067 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204135 4.250743 2.783362 29 C 6.455531 5.537604 4.960283 3.745630 2.413882 30 C 5.092597 4.157186 3.788730 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502425 7.732753 9.810357 9.939825 11.272996 33 H 4.633323 5.291252 6.670191 7.267148 8.716168 34 H 3.878537 4.599709 6.240155 6.583244 7.950691 35 H 6.010106 7.079285 9.170720 8.914665 9.955242 36 H 1.080695 2.083324 4.442310 3.854860 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933630 38 H 6.184175 4.827421 2.704207 2.736313 2.159458 39 H 8.132165 6.856257 5.044681 4.638570 3.393261 40 H 6.936751 6.178775 5.902657 4.610815 3.394535 41 H 4.465576 3.770902 4.061394 2.659498 2.142540 42 H 2.684594 3.865844 6.051866 5.870062 7.065278 43 H 2.813233 3.526812 5.232927 5.433377 6.755112 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424151 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425280 13.664628 13.857841 12.840623 11.518285 33 H 9.578629 10.929122 11.474798 10.773127 9.402136 34 H 8.946409 10.225496 10.606863 9.789137 8.447538 35 H 11.194613 12.223449 12.142996 11.015388 9.868605 36 H 6.234871 7.305221 7.293867 6.206411 4.909556 37 H 2.874554 4.204853 5.250213 5.291667 4.305960 38 H 1.080133 2.124074 3.375576 3.866083 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260640 9.410567 9.524241 8.513315 7.227986 43 H 7.753513 9.007539 9.373732 8.572757 7.247292 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894417 4.154526 0.000000 34 H 11.991996 5.008639 3.572860 0.000000 35 H 13.351967 5.625591 7.021255 4.248734 0.000000 36 H 8.610157 6.653142 5.401912 4.511810 5.828158 37 H 6.580269 10.666579 7.292617 6.987975 10.097986 38 H 4.566925 12.444677 9.315151 8.853434 11.463015 39 H 2.665387 14.558778 11.651940 11.032079 13.184545 40 H 2.667073 13.164994 11.392960 10.308041 11.141460 41 H 4.583015 10.754256 8.960358 7.902972 9.013939 42 H 10.847420 4.578904 3.826683 4.525826 6.122988 43 H 10.749824 5.144614 2.779311 4.438659 7.173340 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585776 2.201811 0.000000 39 H 8.302167 4.645019 2.446184 0.000000 40 H 6.530822 6.313307 4.946017 4.292149 0.000000 41 H 4.103906 4.788130 4.288538 4.944315 2.472273 42 H 2.671267 7.020526 8.426181 10.337859 8.855482 43 H 3.372047 6.051952 7.701601 9.822223 9.108624 41 42 43 41 H 0.000000 42 H 6.496050 0.000000 43 H 6.740290 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355793 0.0584256 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0824209714 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0472292081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2332 1508. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001081 -0.000000256 -0.000000576 2 9 -0.000001793 0.000002727 0.000000684 3 9 0.000000868 -0.000000015 0.000000338 4 8 -0.000001550 0.000000085 -0.000000576 5 1 -0.000001738 0.000000652 -0.000000339 6 7 -0.000002448 -0.000000340 -0.000001177 7 7 -0.000000949 -0.000000584 -0.000000615 8 7 -0.000001304 -0.000000721 -0.000000868 9 7 0.000000604 -0.000000218 0.000000102 10 7 0.000003689 -0.000000753 0.000001074 11 6 -0.000001686 -0.000000373 -0.000000871 12 6 -0.000002156 -0.000000510 -0.000001100 13 6 -0.000000682 -0.000000875 -0.000000739 14 6 -0.000000635 -0.000000092 -0.000000330 15 6 -0.000000546 0.000000740 0.000000175 16 6 -0.000001308 0.000001367 0.000000183 17 6 -0.000001141 0.000002063 0.000000582 18 6 -0.000000251 0.000002149 0.000000994 19 6 0.000000346 0.000001190 0.000000834 20 6 0.000000247 0.000000834 0.000000407 21 6 0.000000049 -0.000000149 -0.000000182 22 6 -0.000000075 -0.000000280 -0.000000026 23 6 -0.000000484 -0.000000353 -0.000000377 24 6 0.000000446 -0.000000434 0.000000003 25 6 0.000001121 -0.000000436 0.000000191 26 6 0.000000898 -0.000000595 0.000000085 27 6 0.000001555 -0.000000585 0.000000298 28 6 0.000002452 -0.000000616 0.000000663 29 6 0.000002661 -0.000000527 0.000000878 30 6 0.000002007 -0.000000393 0.000000597 31 6 0.000003167 -0.000000733 0.000000801 32 1 -0.000001664 -0.000000210 -0.000000767 33 1 -0.000002580 -0.000000650 -0.000001335 34 1 -0.000001926 0.000001406 -0.000000027 35 1 -0.000000231 0.000002631 0.000001273 36 1 0.000000683 -0.000000132 0.000000181 37 1 -0.000000843 -0.000000417 -0.000000548 38 1 0.000000218 -0.000000655 -0.000000245 39 1 0.000001402 -0.000000771 0.000000149 40 1 0.000003357 -0.000000444 0.000001096 41 1 0.000002164 -0.000000294 0.000000690 42 1 0.000000010 -0.000001057 -0.000000544 43 1 -0.000000874 -0.000001377 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000028 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 74 DE= -1.01D-10 DEPred=-2.73D-12 R= 3.70D+01 Trust test= 3.70D+01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00099 0.00330 0.00520 0.00618 0.00958 Eigenvalues --- 0.01173 0.01337 0.01516 0.01626 0.01843 Eigenvalues --- 0.01876 0.01915 0.02000 0.02103 0.02121 Eigenvalues --- 0.02126 0.02156 0.02184 0.02189 0.02223 Eigenvalues --- 0.02229 0.02235 0.02254 0.02258 0.02297 Eigenvalues --- 0.02334 0.02458 0.02482 0.02504 0.02538 Eigenvalues --- 0.02709 0.03613 0.04715 0.05321 0.05523 Eigenvalues --- 0.05709 0.06418 0.06512 0.07278 0.07418 Eigenvalues --- 0.07956 0.08347 0.09139 0.11888 0.12764 Eigenvalues --- 0.14342 0.15761 0.15881 0.15956 0.15993 Eigenvalues --- 0.16004 0.16008 0.16019 0.16067 0.16116 Eigenvalues --- 0.16148 0.16708 0.19859 0.21587 0.22100 Eigenvalues --- 0.22977 0.23010 0.23188 0.23675 0.23828 Eigenvalues --- 0.23913 0.24300 0.24711 0.24939 0.24995 Eigenvalues --- 0.25175 0.25753 0.25863 0.26193 0.26670 Eigenvalues --- 0.28659 0.29350 0.32968 0.33976 0.34768 Eigenvalues --- 0.34950 0.35439 0.35543 0.35773 0.35851 Eigenvalues --- 0.35879 0.35927 0.35956 0.36168 0.36336 Eigenvalues --- 0.36448 0.36531 0.36844 0.38331 0.40909 Eigenvalues --- 0.41301 0.41524 0.42573 0.42786 0.42978 Eigenvalues --- 0.43830 0.45078 0.45881 0.46295 0.46417 Eigenvalues --- 0.46993 0.47218 0.47553 0.47629 0.50141 Eigenvalues --- 0.50321 0.52221 0.52286 0.52581 0.53431 Eigenvalues --- 0.53885 0.54962 0.56053 0.57475 0.57806 Eigenvalues --- 0.60775 0.67045 1.28921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.31823244D-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= 9.91062477D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08116 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12355 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 0.00000 0.00000 0.00001 0.00001 1.95888 D42 -1.09596 0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21053 0.00000 0.00000 0.00001 0.00001 -2.21052 D44 1.01783 0.00000 0.00000 0.00001 0.00001 1.01783 D45 0.10490 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02666 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94530 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20632 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88778 D51 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08645 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00001 0.00001 0.08639 D72 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13289 0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08782 -0.00000 0.00000 -0.00006 -0.00006 -3.08788 D80 0.05484 -0.00000 0.00000 -0.00006 -0.00006 0.05478 D81 0.06418 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-9.472119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233580 5.343779 7.762172 2 9 0 -0.194416 7.364149 1.412231 3 9 0 2.991351 10.101033 4.849272 4 8 0 2.755395 5.899210 5.089573 5 1 0 1.812196 5.708049 5.018233 6 7 0 4.877950 6.224331 1.533467 7 7 0 4.822022 8.232279 2.564650 8 7 0 4.703352 7.230566 3.463960 9 7 0 1.900431 7.716657 8.766761 10 7 0 -0.131179 9.169927 15.925972 11 6 0 4.927757 7.576516 1.427347 12 6 0 4.727055 6.045536 2.830283 13 6 0 4.437394 7.514118 4.849482 14 6 0 2.941741 7.292269 5.172582 15 6 0 2.057499 8.057053 4.146137 16 6 0 1.276718 7.346035 3.235946 17 6 0 0.554443 8.056568 2.294871 18 6 0 0.537346 9.448219 2.270989 19 6 0 1.343644 10.155235 3.146615 20 6 0 2.095435 9.442815 4.036933 21 6 0 2.587097 7.820918 6.500032 22 6 0 2.230955 7.104865 7.620929 23 6 0 1.795344 5.502574 9.373657 24 6 0 1.660195 6.847936 9.749144 25 6 0 1.278788 7.323852 11.084018 26 6 0 1.083394 6.438392 12.146895 27 6 0 0.720677 6.909107 13.394992 28 6 0 0.549304 8.281627 13.593526 29 6 0 0.744362 9.176113 12.536721 30 6 0 1.106504 8.695388 11.293534 31 6 0 0.173842 8.771805 14.881146 32 1 0 5.052063 8.090978 0.489002 33 1 0 4.635070 5.108508 3.351007 34 1 0 1.258575 6.267406 3.203877 35 1 0 -0.148973 9.934292 1.583849 36 1 0 2.595205 8.894971 6.619389 37 1 0 1.646567 4.628499 9.985834 38 1 0 1.216323 5.374984 12.012064 39 1 0 0.571061 6.221921 14.214368 40 1 0 0.611037 10.236050 12.695254 41 1 0 1.258936 9.376328 10.469667 42 1 0 4.715622 8.544811 5.032922 43 1 0 5.023337 6.850333 5.481700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092166 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446618 4.551622 0.965017 0.000000 6 N 6.823843 5.200268 5.438992 4.154134 4.670010 7 N 6.485191 5.219806 3.473197 4.011159 4.631508 8 N 5.304184 5.311833 3.617958 2.865251 3.618371 9 N 2.598219 7.655179 4.714030 4.189964 4.253675 10 N 9.320897 14.625783 11.546014 11.681501 11.607759 11 C 7.236969 5.126596 4.672518 4.576506 5.108068 12 C 5.570764 5.288713 4.851395 3.002206 3.660250 13 C 4.248639 5.769823 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479170 17 C 6.330095 1.348810 4.079622 4.160377 3.809748 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670651 4.151784 2.852438 2.983366 23 C 1.677543 8.414804 6.560970 4.408220 4.360301 24 C 2.557209 8.556295 6.030204 4.879667 4.868671 25 C 3.983338 9.783426 7.036879 6.335878 6.299928 26 C 4.663358 10.850016 8.385139 7.272696 7.202942 27 C 6.038857 12.026264 9.400729 8.610457 8.532529 28 C 6.743325 12.238417 9.259364 9.102745 9.041783 29 C 6.300863 11.310120 8.062340 8.381072 8.348377 30 C 4.997409 10.055085 6.859810 7.001899 6.985813 31 C 8.165395 13.547280 10.504461 10.525737 10.456952 32 H 8.269822 5.376446 5.224827 5.589614 6.057147 33 H 5.028010 5.671923 5.465521 2.679738 3.332823 34 H 4.752029 2.554217 4.517359 2.435547 1.977692 35 H 8.057360 2.576267 4.533478 6.083366 5.788118 36 H 3.748025 6.102450 2.178264 3.367578 3.651475 37 H 2.408502 9.185841 7.625047 5.178569 5.086248 38 H 4.370053 10.876738 8.763096 7.110868 7.027066 39 H 6.720561 12.875767 10.421629 9.388150 9.293728 40 H 7.134582 11.670612 8.200217 9.014036 8.993454 41 H 4.953980 9.391393 5.925817 6.578386 6.593974 42 H 4.884255 6.213843 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521344 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204864 1.344026 6.784116 14.312978 13 C 3.585191 2.425727 1.439029 4.671433 12.095545 14 C 4.258233 3.349684 2.454887 3.765974 11.340363 15 C 4.259092 3.189733 2.854643 4.635808 12.033010 16 C 4.138300 3.715541 3.436153 5.578198 12.897500 17 C 4.757052 4.279706 4.388906 6.619107 13.693669 18 C 5.456944 4.463541 4.867933 6.859399 13.674170 19 C 5.526805 4.016909 4.465651 6.151643 12.901856 20 C 4.936433 3.326754 3.467503 5.038742 12.098823 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935657 6.809331 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354737 2.431134 5.370337 26 C 11.273391 10.441015 9.440604 3.704972 4.818494 27 C 12.587598 11.656249 10.704692 4.844015 3.498975 28 C 12.977468 11.827708 10.998588 5.044045 2.586975 29 C 12.119042 10.814821 10.088298 4.204653 3.500519 30 C 10.751224 9.498050 8.739865 2.823617 4.818354 31 C 14.379805 13.175460 12.379177 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319626 33 H 2.146509 3.226647 2.126159 6.603869 14.047847 34 H 3.986477 4.119162 3.586337 5.784288 13.122795 35 H 6.247904 5.345055 5.864300 7.791803 14.362488 36 H 6.181411 4.673199 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658298 3.329761 7.685714 38 H 11.132380 10.508036 9.416614 4.059978 5.615695 39 H 13.392332 12.562968 11.561335 5.803265 3.480441 40 H 12.604996 11.152427 10.535500 4.841790 3.482104 41 H 10.143373 8.746069 8.096186 2.462907 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939045 43 H 4.000195 3.234113 2.078038 4.614617 11.875705 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198132 1.546153 0.000000 15 C 3.982602 3.592242 2.540350 1.555754 0.000000 16 C 4.080961 3.709539 3.552692 2.554554 1.394135 17 C 4.484298 4.662789 4.679487 3.816354 2.384609 18 C 4.846722 5.426298 5.059619 4.341483 2.786105 19 C 4.738306 5.332650 4.409824 3.854222 2.431254 20 C 4.279610 4.463511 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771680 5.504814 3.566060 2.556314 3.607067 23 C 8.789602 7.190653 5.612032 4.708107 5.824179 24 C 8.969955 7.610526 5.671271 4.773333 5.745738 25 C 10.326186 9.035972 6.991598 6.140968 7.019841 26 C 11.444788 10.011487 8.103008 7.267985 8.220771 27 C 12.703130 11.331809 9.338403 8.525724 9.415211 28 C 12.949284 11.760149 9.600241 8.809931 9.569653 29 C 11.978218 10.948849 8.688750 7.912515 8.566127 30 C 10.639337 9.578973 7.349560 6.542392 7.238587 31 C 14.318978 13.167672 10.972417 10.203260 10.922429 32 H 1.077318 3.125869 4.441213 5.198780 4.726860 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495590 3.790408 2.785532 2.174619 35 H 5.599714 6.360162 6.128325 5.423265 3.867540 36 H 5.842639 5.198210 2.903961 2.186777 2.666123 37 H 9.628329 7.918289 6.519020 5.651596 6.784240 38 H 11.430561 9.852917 8.139642 7.309690 8.353076 39 H 13.576585 12.120264 10.213687 9.408489 10.341494 40 H 12.356088 11.481274 9.143635 8.407653 8.940228 41 H 9.922859 9.026750 6.719889 5.935844 6.508857 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549206 4.676600 4.973368 4.270903 2.989839 22 C 4.494085 5.664214 6.081239 5.487400 4.281285 23 C 6.429527 7.627053 8.221835 7.786356 6.640495 24 C 6.543462 7.632146 7.996565 7.391334 6.289052 25 C 7.848104 8.849331 9.095721 8.427532 7.403940 26 C 8.959141 9.998033 10.338798 9.741031 8.707598 27 C 10.183629 11.160510 11.411579 10.768225 9.791982 28 C 10.425158 11.300897 11.382483 10.643276 9.750249 29 C 9.494051 10.304608 10.271424 9.460017 8.610629 30 C 8.171563 9.038185 9.071769 8.280077 7.361717 31 C 11.783880 12.612325 12.633516 11.873564 11.033573 32 H 4.727988 4.846745 5.039866 5.007638 4.812165 33 H 4.037115 5.143734 6.065548 6.028658 5.070153 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947821 4.854800 4.842463 3.900619 2.686816 37 H 7.285793 8.490895 9.164000 8.798380 7.666064 38 H 8.994939 10.102119 10.580207 10.072894 8.995709 39 H 11.058360 12.059876 12.371517 11.771279 10.783230 40 H 9.913315 10.626443 10.454252 9.577042 8.820384 41 H 7.513263 8.310558 8.230685 7.364847 6.487235 42 H 4.061064 5.005069 5.089441 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502421 7.732752 9.810360 9.939827 11.272997 33 H 4.633327 5.291261 6.670206 7.267162 8.716183 34 H 3.878532 4.599696 6.240135 6.583223 7.950667 35 H 6.010099 7.079269 9.170693 8.914635 9.955206 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736315 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865850 6.051877 5.870074 7.065291 43 H 2.813237 3.526824 5.232947 5.433397 6.755134 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425291 13.664638 13.857841 12.840614 11.518275 33 H 9.578656 10.929148 11.474814 10.773132 9.402139 34 H 8.946368 10.225456 10.606835 9.789125 8.447530 35 H 11.194552 12.223385 12.142950 11.015367 9.868591 36 H 6.234876 7.305225 7.293867 6.206407 4.909551 37 H 2.874555 4.204855 5.250217 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260672 9.410597 9.524254 8.513311 7.227978 43 H 7.753559 9.007582 9.373756 8.572760 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894433 4.154526 0.000000 34 H 11.991967 5.008644 3.572872 0.000000 35 H 13.351918 5.625591 7.021261 4.248734 0.000000 36 H 8.610157 6.653135 5.401914 4.511806 5.828153 37 H 6.580273 10.666583 7.292632 6.987953 10.097958 38 H 4.566924 12.444697 9.315189 8.853381 11.462940 39 H 2.665387 14.558793 11.651973 11.032029 13.184467 40 H 2.667073 13.164978 11.392957 10.308039 11.141454 41 H 4.583015 10.754237 8.960351 7.902980 9.013950 42 H 10.847434 4.578905 3.826683 4.525831 6.122994 43 H 10.749849 5.144615 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530815 6.313312 4.946017 4.292149 0.000000 41 H 4.103896 4.788135 4.288538 4.944314 2.472272 42 H 2.671266 7.020537 8.426228 10.337899 8.855464 43 H 3.372048 6.051970 7.701666 9.822279 9.108613 41 42 43 41 H 0.000000 42 H 6.496022 0.000000 43 H 6.740266 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828650090 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476732435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000060 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2132 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2843. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2459 1714. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001112 -0.000000180 -0.000000532 2 9 -0.000001808 0.000002695 0.000000643 3 9 0.000000853 -0.000000075 0.000000302 4 8 -0.000001493 0.000000052 -0.000000578 5 1 -0.000001737 0.000000671 -0.000000314 6 7 -0.000002313 -0.000000324 -0.000001247 7 7 -0.000000992 -0.000000573 -0.000000629 8 7 -0.000001179 -0.000000784 -0.000000982 9 7 0.000000681 -0.000000245 0.000000114 10 7 0.000003725 -0.000000762 0.000001062 11 6 -0.000001719 -0.000000355 -0.000000881 12 6 -0.000002318 -0.000000502 -0.000000969 13 6 -0.000000673 -0.000000865 -0.000000614 14 6 -0.000000812 -0.000000067 -0.000000265 15 6 -0.000000517 0.000000671 0.000000148 16 6 -0.000001265 0.000001414 0.000000153 17 6 -0.000001123 0.000002182 0.000000643 18 6 -0.000000303 0.000001997 0.000000937 19 6 0.000000349 0.000001290 0.000000826 20 6 0.000000284 0.000000835 0.000000533 21 6 0.000000052 -0.000000202 -0.000000183 22 6 -0.000000052 -0.000000260 -0.000000114 23 6 -0.000000477 -0.000000389 -0.000000432 24 6 0.000000350 -0.000000385 0.000000042 25 6 0.000001136 -0.000000418 0.000000170 26 6 0.000000909 -0.000000607 0.000000059 27 6 0.000001578 -0.000000633 0.000000284 28 6 0.000002485 -0.000000655 0.000000607 29 6 0.000002646 -0.000000472 0.000000843 30 6 0.000002004 -0.000000436 0.000000552 31 6 0.000003082 -0.000000669 0.000000934 32 1 -0.000001646 -0.000000216 -0.000000780 33 1 -0.000002589 -0.000000646 -0.000001342 34 1 -0.000001941 0.000001418 -0.000000043 35 1 -0.000000227 0.000002652 0.000001259 36 1 0.000000686 -0.000000154 0.000000200 37 1 -0.000000830 -0.000000413 -0.000000531 38 1 0.000000252 -0.000000645 -0.000000245 39 1 0.000001416 -0.000000782 0.000000171 40 1 0.000003347 -0.000000435 0.000001098 41 1 0.000002150 -0.000000292 0.000000696 42 1 -0.000000004 -0.000001066 -0.000000554 43 1 -0.000000854 -0.000001371 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003725 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000028 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 75 DE= -3.96D-11 DEPred=-9.47D-12 R= 4.18D+00 Trust test= 4.18D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00343 0.00523 0.00614 0.00959 Eigenvalues --- 0.01176 0.01339 0.01519 0.01628 0.01843 Eigenvalues --- 0.01875 0.01901 0.02010 0.02101 0.02120 Eigenvalues --- 0.02130 0.02153 0.02184 0.02189 0.02224 Eigenvalues --- 0.02229 0.02234 0.02254 0.02259 0.02297 Eigenvalues --- 0.02333 0.02457 0.02482 0.02503 0.02531 Eigenvalues --- 0.02711 0.03614 0.04718 0.05347 0.05525 Eigenvalues --- 0.05745 0.06428 0.06551 0.07295 0.07422 Eigenvalues --- 0.07960 0.08346 0.09132 0.11901 0.12761 Eigenvalues --- 0.14255 0.15769 0.15891 0.15958 0.15989 Eigenvalues --- 0.16004 0.16007 0.16019 0.16065 0.16115 Eigenvalues --- 0.16148 0.16715 0.19888 0.21510 0.22090 Eigenvalues --- 0.22956 0.23007 0.23182 0.23687 0.23827 Eigenvalues --- 0.23935 0.24310 0.24716 0.24935 0.24986 Eigenvalues --- 0.25183 0.25735 0.25864 0.26189 0.26671 Eigenvalues --- 0.28650 0.29351 0.32958 0.33955 0.34776 Eigenvalues --- 0.34946 0.35441 0.35546 0.35775 0.35851 Eigenvalues --- 0.35879 0.35925 0.35955 0.36168 0.36335 Eigenvalues --- 0.36444 0.36533 0.36857 0.38438 0.40918 Eigenvalues --- 0.41239 0.41529 0.42559 0.42796 0.42977 Eigenvalues --- 0.43809 0.45055 0.45890 0.46299 0.46397 Eigenvalues --- 0.46989 0.47216 0.47554 0.47638 0.50152 Eigenvalues --- 0.50341 0.52181 0.52283 0.52580 0.53411 Eigenvalues --- 0.53897 0.54944 0.56074 0.57488 0.57843 Eigenvalues --- 0.60785 0.67119 1.28910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-9.58510805D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.67089532D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 -0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08788 0.00000 0.00000 0.00004 0.00004 -3.08783 D80 0.05478 0.00000 0.00000 0.00004 0.00004 0.05482 D81 0.06412 0.00000 0.00000 0.00004 0.00004 0.06416 D82 -3.07641 0.00000 0.00000 0.00004 0.00004 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.864400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233559 5.343779 7.762168 2 9 0 -0.194402 7.364168 1.412208 3 9 0 2.991353 10.101033 4.849275 4 8 0 2.755377 5.899211 5.089570 5 1 0 1.812177 5.708055 5.018227 6 7 0 4.877956 6.224321 1.533476 7 7 0 4.822033 8.232269 2.564658 8 7 0 4.703350 7.230557 3.463968 9 7 0 1.900422 7.716658 8.766761 10 7 0 -0.131156 9.169922 15.925982 11 6 0 4.927772 7.576505 1.427356 12 6 0 4.727048 6.045527 2.830291 13 6 0 4.437385 7.514110 4.849488 14 6 0 2.941729 7.292269 5.172580 15 6 0 2.057497 8.057058 4.146131 16 6 0 1.276720 7.346045 3.235934 17 6 0 0.554454 8.056583 2.294855 18 6 0 0.537363 9.448234 2.270976 19 6 0 1.343657 10.155244 3.146608 20 6 0 2.095439 9.442820 4.036930 21 6 0 2.587084 7.820918 6.500031 22 6 0 2.230940 7.104865 7.620927 23 6 0 1.795328 5.502574 9.373655 24 6 0 1.660186 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084019 26 6 0 1.083442 6.438395 12.146908 27 6 0 0.720730 6.909108 13.395007 28 6 0 0.549313 8.281624 13.593531 29 6 0 0.744322 9.176107 12.536715 30 6 0 1.106458 8.695384 11.293525 31 6 0 0.173858 8.771802 14.881154 32 1 0 5.052088 8.090966 0.489012 33 1 0 4.635053 5.108500 3.351014 34 1 0 1.258573 6.267416 3.203863 35 1 0 -0.148949 9.934311 1.583831 36 1 0 2.595195 8.894971 6.619388 37 1 0 1.646546 4.628500 9.985831 38 1 0 1.216408 5.374990 12.012084 39 1 0 0.571153 6.221924 14.214392 40 1 0 0.610963 10.236042 12.695240 41 1 0 1.258853 9.376322 10.469650 42 1 0 4.715617 8.544802 5.032929 43 1 0 5.023323 6.850323 5.481710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092176 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200266 5.438998 4.154135 4.670013 7 N 6.485189 5.219804 3.473204 4.011160 4.631511 8 N 5.304180 5.311830 3.617961 2.865251 3.618372 9 N 2.598219 7.655193 4.714029 4.189964 4.253678 10 N 9.320896 14.625812 11.546015 11.681501 11.607764 11 C 7.236967 5.126595 4.672525 4.576508 5.108072 12 C 5.570759 5.288709 4.851398 3.002205 3.660250 13 C 4.248634 5.769820 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407917 1.951781 15 C 4.524225 3.609083 2.354641 2.456302 2.517648 16 C 5.040973 2.343182 3.623920 2.777719 2.479173 17 C 6.330103 1.348810 4.079622 4.160378 3.809751 18 C 7.062353 2.369872 3.618818 5.045753 4.812637 19 C 6.726479 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843826 2.389704 2.694516 22 C 1.766743 6.670660 4.151783 2.852438 2.983368 23 C 1.677543 8.414820 6.560968 4.408220 4.360305 24 C 2.557208 8.556312 6.030202 4.879667 4.868675 25 C 3.983337 9.783447 7.036878 6.335878 6.299932 26 C 4.663357 10.850056 8.385135 7.272696 7.202954 27 C 6.038856 12.026305 9.400725 8.610457 8.532539 28 C 6.743324 12.238442 9.259364 9.102746 9.041788 29 C 6.300862 11.310128 8.062342 8.381072 8.348375 30 C 4.997409 10.055088 6.859813 7.001899 6.985810 31 C 8.165394 13.547308 10.504462 10.525737 10.456957 32 H 8.269822 5.376447 5.224835 5.589616 6.057152 33 H 5.028003 5.671917 5.465522 2.679735 3.332821 34 H 4.752037 2.554217 4.517358 2.435547 1.977696 35 H 8.057368 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178262 3.367578 3.651475 37 H 2.408502 9.185858 7.625046 5.178570 5.086252 38 H 4.370052 10.876791 8.763089 7.110867 7.027083 39 H 6.720560 12.875819 10.421625 9.388150 9.293742 40 H 7.134581 11.670608 8.200222 9.014036 8.993448 41 H 4.953979 9.391377 5.925822 6.578385 6.593964 42 H 4.884251 6.213839 2.329951 3.293160 4.059226 43 H 3.905502 6.636982 3.885356 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506864 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671427 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033020 16 C 4.138300 3.715541 3.436150 5.578208 12.897518 17 C 4.757053 4.279707 4.388904 6.619119 13.693692 18 C 5.456947 4.463543 4.867933 6.859410 13.674194 19 C 5.526809 4.016914 4.465652 6.151650 12.901873 20 C 4.936437 3.326760 3.467505 5.038746 12.098833 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455289 7.935654 6.809325 2.298158 7.752017 24 C 8.845344 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273380 10.441004 9.440588 3.704971 4.818495 27 C 12.587588 11.656238 10.704678 4.844014 3.498975 28 C 12.977464 11.827705 10.998582 5.044046 2.586975 29 C 12.119044 10.814827 10.088301 4.204654 3.500518 30 C 10.751228 9.498057 8.739869 2.823618 4.818354 31 C 14.379801 13.175458 12.379170 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603863 14.047837 34 H 3.986475 4.119160 3.586333 5.784298 13.122812 35 H 6.247907 5.345057 5.864299 7.791816 14.362517 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188632 8.839947 7.658293 3.329761 7.685710 38 H 11.132363 10.508017 9.416590 4.059976 5.615696 39 H 13.392318 12.562952 11.561315 5.803264 3.480441 40 H 12.605003 11.152439 10.535509 4.841792 3.482103 41 H 10.143383 8.746085 8.096199 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614608 11.875690 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080961 3.709536 3.552690 2.554554 1.394135 17 C 4.484299 4.662786 4.679485 3.816354 2.384609 18 C 4.846726 5.426298 5.059618 4.341483 2.786106 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424267 22 C 6.771681 5.504811 3.566056 2.556314 3.607071 23 C 8.789600 7.190646 5.612025 4.708107 5.824185 24 C 8.969953 7.610520 5.671264 4.773333 5.745744 25 C 10.326184 9.035965 6.991590 6.140968 7.019849 26 C 11.444779 10.011472 8.102989 7.267983 8.220784 27 C 12.703121 11.331795 9.338386 8.525723 9.415224 28 C 12.949282 11.760142 9.600233 8.809931 9.569661 29 C 11.978224 10.948850 8.688752 7.912517 8.566131 30 C 10.639343 9.578974 7.349564 6.542394 7.238590 31 C 14.318977 13.167665 10.972409 10.203261 10.922439 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281672 3.495585 3.790406 2.785532 2.174619 35 H 5.599717 6.360161 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628326 7.918284 6.519014 5.651597 6.784246 38 H 11.430544 9.852895 8.139613 7.309685 8.353091 39 H 13.576572 12.120245 10.213663 9.408487 10.341509 40 H 12.356099 11.481280 9.143645 8.407656 8.940229 41 H 9.922872 9.026759 6.719905 5.935848 6.508854 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494092 5.664222 6.081246 5.487404 4.281287 23 C 6.429538 7.627066 8.221846 7.786363 6.640499 24 C 6.543474 7.632160 7.996578 7.391342 6.289057 25 C 7.848117 8.849348 9.095738 8.427543 7.403946 26 C 8.959166 9.998065 10.338828 9.741051 8.707608 27 C 10.183654 11.160543 11.411610 10.768246 9.791993 28 C 10.425174 11.300918 11.382503 10.643291 9.750257 29 C 9.494057 10.304615 10.271431 9.460022 8.610633 30 C 8.171566 9.038188 9.071772 8.280079 7.361720 31 C 11.783898 12.612347 12.633538 11.873580 11.033582 32 H 4.727990 4.846748 5.039873 5.007647 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285804 8.490908 9.164012 8.798387 7.666068 38 H 8.994971 10.102161 10.580246 10.072918 8.995721 39 H 11.058391 12.059917 12.371556 11.771304 10.783244 40 H 9.913314 10.626441 10.454250 9.577042 8.820386 41 H 7.513255 8.310545 8.230673 7.364839 6.487232 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939826 11.272997 33 H 4.633324 5.291255 6.670197 7.267154 8.716174 34 H 3.878535 4.599703 6.240146 6.583236 7.950681 35 H 6.010102 7.079277 9.170707 8.914651 9.955225 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704206 2.736313 2.159458 39 H 8.132167 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465575 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870067 7.065283 43 H 2.813235 3.526817 5.232936 5.433385 6.755121 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425284 13.664632 13.857841 12.840621 11.518282 33 H 9.578638 10.929131 11.474805 10.773130 9.402138 34 H 8.946394 10.225481 10.606851 9.789130 8.447533 35 H 11.194589 12.223423 12.142975 11.015375 9.868594 36 H 6.234873 7.305223 7.293867 6.206410 4.909555 37 H 2.874554 4.204853 5.250213 5.291668 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260650 9.410577 9.524246 8.513316 7.227985 43 H 7.753529 9.007554 9.373742 8.572760 7.247294 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991984 5.008644 3.572865 0.000000 35 H 13.351945 5.625597 7.021259 4.248734 0.000000 36 H 8.610157 6.653140 5.401912 4.511809 5.828155 37 H 6.580270 10.666582 7.292624 6.987966 10.097972 38 H 4.566925 12.444684 9.315163 8.853415 11.462987 39 H 2.665387 14.558783 11.651951 11.032061 13.184515 40 H 2.667073 13.164990 11.392960 10.308037 11.141451 41 H 4.583015 10.754251 8.960357 7.902972 9.013936 42 H 10.847425 4.578904 3.826683 4.525828 6.122991 43 H 10.749834 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585778 2.201810 0.000000 39 H 8.302169 4.645019 2.446184 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103903 4.788131 4.288538 4.944315 2.472272 42 H 2.671266 7.020531 8.426195 10.337872 8.855478 43 H 3.372047 6.051961 7.701623 9.822242 9.108624 41 42 43 41 H 0.000000 42 H 6.496043 0.000000 43 H 6.740285 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355789 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825377787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473460177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000042 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2413 2019. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2143 1810. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001075 -0.000000252 -0.000000557 2 9 -0.000001817 0.000002707 0.000000659 3 9 0.000000892 0.000000014 0.000000372 4 8 -0.000001579 0.000000093 -0.000000588 5 1 -0.000001704 0.000000651 -0.000000337 6 7 -0.000002477 -0.000000349 -0.000001138 7 7 -0.000000933 -0.000000535 -0.000000670 8 7 -0.000001295 -0.000000685 -0.000000859 9 7 0.000000617 -0.000000289 0.000000118 10 7 0.000003687 -0.000000757 0.000001067 11 6 -0.000001678 -0.000000385 -0.000000808 12 6 -0.000002133 -0.000000588 -0.000001190 13 6 -0.000000681 -0.000000864 -0.000000706 14 6 -0.000000691 -0.000000072 -0.000000320 15 6 -0.000000549 0.000000707 0.000000176 16 6 -0.000001263 0.000001387 0.000000233 17 6 -0.000001128 0.000002021 0.000000597 18 6 -0.000000314 0.000002074 0.000000927 19 6 0.000000389 0.000001447 0.000000861 20 6 0.000000225 0.000000665 0.000000423 21 6 0.000000012 -0.000000138 -0.000000073 22 6 -0.000000074 -0.000000209 -0.000000134 23 6 -0.000000486 -0.000000363 -0.000000396 24 6 0.000000453 -0.000000350 -0.000000017 25 6 0.000001106 -0.000000458 0.000000208 26 6 0.000000904 -0.000000581 0.000000048 27 6 0.000001564 -0.000000678 0.000000270 28 6 0.000002449 -0.000000609 0.000000666 29 6 0.000002682 -0.000000483 0.000000799 30 6 0.000002007 -0.000000413 0.000000584 31 6 0.000003151 -0.000000695 0.000000895 32 1 -0.000001664 -0.000000212 -0.000000756 33 1 -0.000002571 -0.000000642 -0.000001338 34 1 -0.000001920 0.000001416 -0.000000035 35 1 -0.000000231 0.000002643 0.000001257 36 1 0.000000693 -0.000000196 0.000000174 37 1 -0.000000836 -0.000000419 -0.000000549 38 1 0.000000219 -0.000000636 -0.000000229 39 1 0.000001403 -0.000000774 0.000000164 40 1 0.000003353 -0.000000433 0.000001103 41 1 0.000002163 -0.000000300 0.000000703 42 1 0.000000003 -0.000001080 -0.000000555 43 1 -0.000000874 -0.000001378 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000015 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 76 DE= 2.59D-11 DEPred=-4.86D-12 R=-5.33D+00 Trust test=-5.33D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00330 0.00515 0.00614 0.00964 Eigenvalues --- 0.01175 0.01336 0.01519 0.01628 0.01843 Eigenvalues --- 0.01877 0.01909 0.02005 0.02104 0.02121 Eigenvalues --- 0.02129 0.02156 0.02184 0.02189 0.02224 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02297 Eigenvalues --- 0.02341 0.02461 0.02482 0.02504 0.02548 Eigenvalues --- 0.02713 0.03617 0.04724 0.05328 0.05523 Eigenvalues --- 0.05730 0.06426 0.06516 0.07285 0.07431 Eigenvalues --- 0.07959 0.08349 0.09141 0.11929 0.12771 Eigenvalues --- 0.14333 0.15775 0.15885 0.15957 0.15991 Eigenvalues --- 0.16004 0.16007 0.16019 0.16067 0.16119 Eigenvalues --- 0.16148 0.16723 0.19864 0.21564 0.22098 Eigenvalues --- 0.22972 0.23007 0.23183 0.23673 0.23830 Eigenvalues --- 0.23928 0.24309 0.24721 0.24936 0.24989 Eigenvalues --- 0.25180 0.25750 0.25867 0.26193 0.26685 Eigenvalues --- 0.28663 0.29386 0.32964 0.33999 0.34777 Eigenvalues --- 0.34940 0.35429 0.35544 0.35774 0.35851 Eigenvalues --- 0.35879 0.35925 0.35955 0.36167 0.36335 Eigenvalues --- 0.36445 0.36539 0.36854 0.38354 0.40924 Eigenvalues --- 0.41262 0.41513 0.42581 0.42806 0.42979 Eigenvalues --- 0.43822 0.45045 0.45873 0.46290 0.46393 Eigenvalues --- 0.46989 0.47212 0.47549 0.47636 0.50169 Eigenvalues --- 0.50352 0.52208 0.52281 0.52587 0.53404 Eigenvalues --- 0.53863 0.54954 0.56048 0.57513 0.57840 Eigenvalues --- 0.60799 0.67097 1.28906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.44491278D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.71559230D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08783 -0.00000 0.00000 -0.00005 -0.00005 -3.08789 D80 0.05482 -0.00000 0.00000 -0.00005 -0.00005 0.05477 D81 0.06416 -0.00000 0.00000 -0.00006 -0.00006 0.06411 D82 -3.07637 -0.00000 0.00000 -0.00005 -0.00005 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.521487D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233583 5.343779 7.762173 2 9 0 -0.194415 7.364143 1.412229 3 9 0 2.991345 10.101034 4.849271 4 8 0 2.755397 5.899210 5.089573 5 1 0 1.812198 5.708048 5.018234 6 7 0 4.877953 6.224333 1.533468 7 7 0 4.822021 8.232282 2.564649 8 7 0 4.703353 7.230569 3.463961 9 7 0 1.900431 7.716657 8.766761 10 7 0 -0.131178 9.169927 15.925972 11 6 0 4.927757 7.576518 1.427347 12 6 0 4.727057 6.045539 2.830284 13 6 0 4.437394 7.514121 4.849482 14 6 0 2.941741 7.292270 5.172582 15 6 0 2.057497 8.057052 4.146136 16 6 0 1.276719 7.346032 3.235946 17 6 0 0.554443 8.056564 2.294870 18 6 0 0.537343 9.448215 2.270988 19 6 0 1.343639 10.155232 3.146614 20 6 0 2.095431 9.442813 4.036933 21 6 0 2.587096 7.820919 6.500032 22 6 0 2.230955 7.104865 7.620929 23 6 0 1.795346 5.502574 9.373658 24 6 0 1.660196 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084018 26 6 0 1.083383 6.438391 12.146893 27 6 0 0.720665 6.909106 13.394989 28 6 0 0.549304 8.281627 13.593526 29 6 0 0.744375 9.176114 12.536725 30 6 0 1.106516 8.695389 11.293537 31 6 0 0.173843 8.771806 14.881146 32 1 0 5.052062 8.090980 0.489001 33 1 0 4.635075 5.108511 3.351008 34 1 0 1.258578 6.267403 3.203877 35 1 0 -0.148977 9.934287 1.583847 36 1 0 2.595202 8.894972 6.619389 37 1 0 1.646572 4.628498 9.985834 38 1 0 1.216301 5.374982 12.012058 39 1 0 0.571039 6.221919 14.214363 40 1 0 0.611060 10.236052 12.695259 41 1 0 1.258959 9.376330 10.469673 42 1 0 4.715620 8.544814 5.032921 43 1 0 5.023338 6.850338 5.481700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092166 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446618 4.551622 0.965017 0.000000 6 N 6.823843 5.200267 5.438993 4.154134 4.670010 7 N 6.485191 5.219805 3.473198 4.011159 4.631508 8 N 5.304184 5.311833 3.617958 2.865251 3.618371 9 N 2.598218 7.655180 4.714030 4.189964 4.253676 10 N 9.320897 14.625785 11.546013 11.681501 11.607760 11 C 7.236969 5.126595 4.672519 4.576506 5.108068 12 C 5.570764 5.288713 4.851396 3.002206 3.660250 13 C 4.248639 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777718 2.479170 17 C 6.330095 1.348810 4.079622 4.160377 3.809748 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816458 2.843827 2.389704 2.694516 22 C 1.766743 6.670651 4.151784 2.852438 2.983367 23 C 1.677543 8.414804 6.560970 4.408220 4.360301 24 C 2.557209 8.556295 6.030204 4.879667 4.868671 25 C 3.983338 9.783428 7.036879 6.335878 6.299928 26 C 4.663358 10.850013 8.385139 7.272696 7.202941 27 C 6.038857 12.026261 9.400728 8.610457 8.532527 28 C 6.743325 12.238418 9.259363 9.102746 9.041784 29 C 6.300863 11.310126 8.062338 8.381073 8.348379 30 C 4.997409 10.055092 6.859809 7.001899 6.985816 31 C 8.165395 13.547282 10.504460 10.525737 10.456953 32 H 8.269822 5.376445 5.224828 5.589614 6.057146 33 H 5.028010 5.671923 5.465521 2.679738 3.332824 34 H 4.752029 2.554217 4.517359 2.435546 1.977692 35 H 8.057360 2.576267 4.533478 6.083366 5.788118 36 H 3.748025 6.102451 2.178263 3.367578 3.651476 37 H 2.408502 9.185841 7.625047 5.178569 5.086248 38 H 4.370053 10.876730 8.763097 7.110867 7.027063 39 H 6.720561 12.875761 10.421629 9.388149 9.293725 40 H 7.134582 11.670622 8.200215 9.014036 8.993458 41 H 4.953980 9.391404 5.925814 6.578386 6.593979 42 H 4.884255 6.213842 2.329951 3.293160 4.059226 43 H 3.905510 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521343 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784116 14.312977 13 C 3.585191 2.425727 1.439029 4.671433 12.095544 14 C 4.258233 3.349684 2.454887 3.765974 11.340363 15 C 4.259092 3.189733 2.854643 4.635808 12.033010 16 C 4.138300 3.715541 3.436152 5.578199 12.897502 17 C 4.757052 4.279705 4.388906 6.619108 13.693670 18 C 5.456944 4.463540 4.867933 6.859400 13.674171 19 C 5.526806 4.016909 4.465651 6.151644 12.901857 20 C 4.936434 3.326755 3.467503 5.038742 12.098823 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935657 6.809331 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273392 10.441017 9.440606 3.704972 4.818494 27 C 12.587599 11.656251 10.704694 4.844015 3.498975 28 C 12.977467 11.827707 10.998588 5.044045 2.586975 29 C 12.119040 10.814819 10.088295 4.204652 3.500519 30 C 10.751223 9.498048 8.739862 2.823616 4.818354 31 C 14.379805 13.175460 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319626 33 H 2.146509 3.226648 2.126159 6.603869 14.047846 34 H 3.986476 4.119161 3.586336 5.784289 13.122796 35 H 6.247904 5.345054 5.864300 7.791804 14.362490 36 H 6.181411 4.673199 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658297 3.329761 7.685715 38 H 11.132383 10.508040 9.416619 4.059979 5.615695 39 H 13.392334 12.562970 11.561338 5.803265 3.480441 40 H 12.604993 11.152423 10.535496 4.841789 3.482104 41 H 10.143370 8.746065 8.096181 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000195 3.234113 2.078038 4.614617 11.875704 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982602 3.592242 2.540350 1.555753 0.000000 16 C 4.080960 3.709539 3.552692 2.554554 1.394135 17 C 4.484297 4.662789 4.679486 3.816354 2.384609 18 C 4.846722 5.426299 5.059619 4.341483 2.786105 19 C 4.738306 5.332650 4.409824 3.854222 2.431254 20 C 4.279611 4.463511 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771680 5.504814 3.566059 2.556314 3.607067 23 C 8.789602 7.190653 5.612032 4.708107 5.824179 24 C 8.969955 7.610526 5.671271 4.773333 5.745738 25 C 10.326186 9.035971 6.991597 6.140968 7.019842 26 C 11.444790 10.011488 8.103011 7.267986 8.220770 27 C 12.703131 11.331811 9.338405 8.525725 9.415210 28 C 12.949284 11.760149 9.600241 8.809931 9.569653 29 C 11.978217 10.948847 8.688746 7.912515 8.566129 30 C 10.639335 9.578971 7.349557 6.542391 7.238589 31 C 14.318978 13.167672 10.972417 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198780 4.726860 33 H 3.142801 1.075935 2.841031 3.309730 3.996252 34 H 4.281672 3.495589 3.790408 2.785532 2.174619 35 H 5.599713 6.360162 6.128325 5.423265 3.867540 36 H 5.842639 5.198210 2.903961 2.186777 2.666123 37 H 9.628328 7.918289 6.519020 5.651596 6.784240 38 H 11.430564 9.852921 8.139647 7.309691 8.353074 39 H 13.576587 12.120266 10.213691 9.408490 10.341492 40 H 12.356086 11.481271 9.143630 8.407652 8.940231 41 H 9.922856 9.026746 6.719883 5.935844 6.508861 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973368 4.270904 2.989839 22 C 4.494086 5.664214 6.081240 5.487400 4.281285 23 C 6.429528 7.627053 8.221835 7.786356 6.640495 24 C 6.543463 7.632147 7.996566 7.391334 6.289052 25 C 7.848105 8.849332 9.095722 8.427533 7.403940 26 C 8.959139 9.998030 10.338795 9.741029 8.707597 27 C 10.183628 11.160508 11.411577 10.768223 9.791981 28 C 10.425159 11.300899 11.382484 10.643277 9.750248 29 C 9.494055 10.304613 10.271429 9.460020 8.610630 30 C 8.171567 9.038190 9.071774 8.280080 7.361719 31 C 11.783882 12.612326 12.633517 11.873565 11.033573 32 H 4.727987 4.846744 5.039866 5.007638 4.812165 33 H 4.037115 5.143734 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947822 4.854801 4.842463 3.900619 2.686816 37 H 7.285793 8.490895 9.164001 8.798380 7.666064 38 H 8.994934 10.102113 10.580201 10.072890 8.995707 39 H 11.058357 12.059871 12.371512 11.771275 10.783229 40 H 9.913321 10.626451 10.454260 9.577047 8.820386 41 H 7.513271 8.310567 8.230694 7.364853 6.487238 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502421 7.732752 9.810360 9.939827 11.272997 33 H 4.633327 5.291261 6.670206 7.267162 8.716182 34 H 3.878532 4.599697 6.240135 6.583224 7.950668 35 H 6.010099 7.079270 9.170694 8.914636 9.955207 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184183 4.827425 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051877 5.870074 7.065291 43 H 2.813237 3.526824 5.232947 5.433397 6.755134 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664639 13.857841 12.840612 11.518274 33 H 9.578657 10.929149 11.474814 10.773130 9.402137 34 H 8.946366 10.225454 10.606837 9.789129 8.447534 35 H 11.194549 12.223382 12.142952 11.015373 9.868597 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204856 5.250218 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260675 9.410600 9.524254 8.513307 7.227974 43 H 7.753563 9.007585 9.373755 8.572755 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894433 4.154526 0.000000 34 H 11.991968 5.008642 3.572871 0.000000 35 H 13.351919 5.625590 7.021262 4.248734 0.000000 36 H 8.610156 6.653135 5.401914 4.511807 5.828154 37 H 6.580274 10.666582 7.292632 6.987954 10.097959 38 H 4.566924 12.444699 9.315192 8.853376 11.462933 39 H 2.665387 14.558795 11.651975 11.032025 13.184461 40 H 2.667073 13.164975 11.392954 10.308045 11.141463 41 H 4.583015 10.754235 8.960347 7.902988 9.013961 42 H 10.847433 4.578905 3.826683 4.525831 6.122993 43 H 10.749848 5.144615 2.779309 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103894 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426234 10.337904 8.855457 43 H 3.372048 6.051970 7.701674 9.822284 9.108606 41 42 43 41 H 0.000000 42 H 6.496014 0.000000 43 H 6.740257 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828481135 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476563481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000052 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2124 386. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001107 -0.000000184 -0.000000560 2 9 -0.000001810 0.000002694 0.000000636 3 9 0.000000824 -0.000000090 0.000000276 4 8 -0.000001508 0.000000050 -0.000000575 5 1 -0.000001732 0.000000668 -0.000000315 6 7 -0.000002316 -0.000000313 -0.000001241 7 7 -0.000000992 -0.000000577 -0.000000641 8 7 -0.000001190 -0.000000788 -0.000000953 9 7 0.000000674 -0.000000239 0.000000074 10 7 0.000003725 -0.000000764 0.000001054 11 6 -0.000001717 -0.000000361 -0.000000887 12 6 -0.000002311 -0.000000501 -0.000000989 13 6 -0.000000687 -0.000000867 -0.000000603 14 6 -0.000000795 -0.000000059 -0.000000233 15 6 -0.000000521 0.000000704 0.000000139 16 6 -0.000001269 0.000001418 0.000000161 17 6 -0.000001125 0.000002150 0.000000641 18 6 -0.000000301 0.000002007 0.000000931 19 6 0.000000365 0.000001297 0.000000850 20 6 0.000000320 0.000000837 0.000000544 21 6 0.000000063 -0.000000204 -0.000000206 22 6 -0.000000044 -0.000000260 -0.000000095 23 6 -0.000000483 -0.000000389 -0.000000424 24 6 0.000000356 -0.000000382 0.000000068 25 6 0.000001138 -0.000000410 0.000000177 26 6 0.000000912 -0.000000597 0.000000058 27 6 0.000001583 -0.000000633 0.000000285 28 6 0.000002488 -0.000000657 0.000000590 29 6 0.000002644 -0.000000476 0.000000836 30 6 0.000002002 -0.000000441 0.000000558 31 6 0.000003079 -0.000000664 0.000000953 32 1 -0.000001647 -0.000000216 -0.000000780 33 1 -0.000002593 -0.000000646 -0.000001337 34 1 -0.000001943 0.000001415 -0.000000045 35 1 -0.000000234 0.000002656 0.000001258 36 1 0.000000683 -0.000000160 0.000000197 37 1 -0.000000836 -0.000000428 -0.000000523 38 1 0.000000250 -0.000000654 -0.000000247 39 1 0.000001416 -0.000000779 0.000000172 40 1 0.000003344 -0.000000435 0.000001100 41 1 0.000002145 -0.000000290 0.000000695 42 1 0.000000004 -0.000001061 -0.000000555 43 1 -0.000000853 -0.000001370 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003725 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000030 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 77 DE= 2.73D-12 DEPred=-6.52D-12 R=-4.18D-01 Trust test=-4.18D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00094 0.00344 0.00521 0.00615 0.00957 Eigenvalues --- 0.01176 0.01338 0.01519 0.01628 0.01843 Eigenvalues --- 0.01875 0.01902 0.02012 0.02101 0.02120 Eigenvalues --- 0.02131 0.02152 0.02184 0.02189 0.02224 Eigenvalues --- 0.02229 0.02234 0.02254 0.02259 0.02297 Eigenvalues --- 0.02335 0.02458 0.02482 0.02504 0.02537 Eigenvalues --- 0.02713 0.03614 0.04719 0.05346 0.05522 Eigenvalues --- 0.05744 0.06434 0.06553 0.07296 0.07427 Eigenvalues --- 0.07959 0.08346 0.09134 0.11908 0.12766 Eigenvalues --- 0.14258 0.15775 0.15887 0.15958 0.15987 Eigenvalues --- 0.16004 0.16007 0.16019 0.16066 0.16115 Eigenvalues --- 0.16148 0.16720 0.19892 0.21503 0.22090 Eigenvalues --- 0.22953 0.23006 0.23182 0.23691 0.23833 Eigenvalues --- 0.23935 0.24314 0.24724 0.24929 0.24982 Eigenvalues --- 0.25190 0.25726 0.25866 0.26191 0.26686 Eigenvalues --- 0.28662 0.29386 0.32957 0.33957 0.34771 Eigenvalues --- 0.34940 0.35435 0.35546 0.35775 0.35851 Eigenvalues --- 0.35879 0.35924 0.35955 0.36167 0.36335 Eigenvalues --- 0.36443 0.36539 0.36863 0.38404 0.40923 Eigenvalues --- 0.41237 0.41539 0.42565 0.42810 0.42977 Eigenvalues --- 0.43805 0.45031 0.45883 0.46295 0.46383 Eigenvalues --- 0.46991 0.47211 0.47551 0.47643 0.50181 Eigenvalues --- 0.50369 0.52172 0.52287 0.52584 0.53401 Eigenvalues --- 0.53882 0.54930 0.56080 0.57522 0.57885 Eigenvalues --- 0.60809 0.67152 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.07042115D-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= 9.42406857D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08789 0.00000 0.00000 0.00006 0.00006 -3.08783 D80 0.05477 0.00000 0.00000 0.00005 0.00005 0.05482 D81 0.06411 0.00000 0.00000 0.00006 0.00006 0.06416 D82 -3.07642 0.00000 0.00000 0.00006 0.00006 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-7.375563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233558 5.343779 7.762168 2 9 0 -0.194402 7.364169 1.412208 3 9 0 2.991353 10.101033 4.849275 4 8 0 2.755377 5.899211 5.089570 5 1 0 1.812176 5.708055 5.018227 6 7 0 4.877955 6.224320 1.533476 7 7 0 4.822033 8.232269 2.564658 8 7 0 4.703350 7.230557 3.463968 9 7 0 1.900422 7.716658 8.766761 10 7 0 -0.131157 9.169922 15.925982 11 6 0 4.927772 7.576504 1.427356 12 6 0 4.727048 6.045527 2.830291 13 6 0 4.437385 7.514110 4.849488 14 6 0 2.941729 7.292269 5.172580 15 6 0 2.057497 8.057059 4.146131 16 6 0 1.276720 7.346046 3.235934 17 6 0 0.554454 8.056583 2.294856 18 6 0 0.537363 9.448234 2.270976 19 6 0 1.343658 10.155245 3.146608 20 6 0 2.095440 9.442820 4.036930 21 6 0 2.587085 7.820918 6.500031 22 6 0 2.230940 7.104865 7.620927 23 6 0 1.795327 5.502575 9.373655 24 6 0 1.660186 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084019 26 6 0 1.083444 6.438395 12.146908 27 6 0 0.720732 6.909108 13.395007 28 6 0 0.549313 8.281624 13.593531 29 6 0 0.744320 9.176107 12.536715 30 6 0 1.106457 8.695384 11.293525 31 6 0 0.173858 8.771802 14.881154 32 1 0 5.052088 8.090965 0.489012 33 1 0 4.635053 5.108499 3.351015 34 1 0 1.258572 6.267417 3.203863 35 1 0 -0.148949 9.934312 1.583831 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646545 4.628500 9.985831 38 1 0 1.216412 5.374991 12.012084 39 1 0 0.571156 6.221925 14.214393 40 1 0 0.610960 10.236041 12.695239 41 1 0 1.258850 9.376322 10.469649 42 1 0 4.715617 8.544802 5.032929 43 1 0 5.023323 6.850323 5.481710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200266 5.438998 4.154135 4.670012 7 N 6.485189 5.219804 3.473204 4.011160 4.631510 8 N 5.304180 5.311830 3.617961 2.865250 3.618372 9 N 2.598219 7.655193 4.714029 4.189964 4.253678 10 N 9.320896 14.625812 11.546015 11.681501 11.607764 11 C 7.236967 5.126596 4.672526 4.576508 5.108071 12 C 5.570759 5.288709 4.851399 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354641 2.456302 2.517648 16 C 5.040973 2.343182 3.623920 2.777719 2.479172 17 C 6.330103 1.348810 4.079622 4.160378 3.809751 18 C 7.062352 2.369872 3.618818 5.045753 4.812637 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670660 4.151783 2.852438 2.983368 23 C 1.677543 8.414819 6.560969 4.408220 4.360305 24 C 2.557208 8.556312 6.030202 4.879667 4.868675 25 C 3.983337 9.783447 7.036878 6.335878 6.299932 26 C 4.663357 10.850057 8.385135 7.272696 7.202954 27 C 6.038856 12.026305 9.400726 8.610457 8.532540 28 C 6.743323 12.238442 9.259364 9.102746 9.041788 29 C 6.300862 11.310127 8.062343 8.381072 8.348375 30 C 4.997409 10.055087 6.859813 7.001899 6.985810 31 C 8.165394 13.547307 10.504462 10.525737 10.456957 32 H 8.269822 5.376447 5.224835 5.589616 6.057151 33 H 5.028002 5.671918 5.465522 2.679735 3.332821 34 H 4.752036 2.554217 4.517358 2.435547 1.977696 35 H 8.057368 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178262 3.367578 3.651475 37 H 2.408503 9.185857 7.625046 5.178570 5.086252 38 H 4.370051 10.876791 8.763089 7.110867 7.027084 39 H 6.720560 12.875819 10.421625 9.388150 9.293743 40 H 7.134581 11.670606 8.200223 9.014036 8.993448 41 H 4.953979 9.391376 5.925823 6.578385 6.593964 42 H 4.884251 6.213839 2.329951 3.293160 4.059226 43 H 3.905503 6.636982 3.885356 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506864 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671427 12.095537 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033020 16 C 4.138300 3.715541 3.436150 5.578208 12.897518 17 C 4.757053 4.279707 4.388904 6.619119 13.693692 18 C 5.456947 4.463543 4.867933 6.859410 13.674193 19 C 5.526809 4.016914 4.465652 6.151650 12.901873 20 C 4.936437 3.326760 3.467505 5.038746 12.098833 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455289 7.935654 6.809325 2.298158 7.752017 24 C 8.845344 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273380 10.441003 9.440588 3.704971 4.818495 27 C 12.587588 11.656238 10.704677 4.844014 3.498975 28 C 12.977464 11.827705 10.998582 5.044046 2.586975 29 C 12.119045 10.814827 10.088301 4.204654 3.500518 30 C 10.751228 9.498058 8.739870 2.823619 4.818354 31 C 14.379801 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603863 14.047837 34 H 3.986475 4.119160 3.586333 5.784298 13.122812 35 H 6.247907 5.345057 5.864300 7.791815 14.362517 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188631 8.839948 7.658293 3.329761 7.685710 38 H 11.132362 10.508016 9.416589 4.059976 5.615696 39 H 13.392317 12.562952 11.561314 5.803264 3.480441 40 H 12.605004 11.152440 10.535510 4.841792 3.482103 41 H 10.143383 8.746086 8.096200 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614608 11.875690 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080961 3.709536 3.552690 2.554554 1.394135 17 C 4.484300 4.662787 4.679485 3.816354 2.384609 18 C 4.846727 5.426298 5.059618 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424267 22 C 6.771681 5.504811 3.566056 2.556314 3.607071 23 C 8.789599 7.190646 5.612026 4.708107 5.824185 24 C 8.969953 7.610520 5.671264 4.773333 5.745744 25 C 10.326184 9.035965 6.991590 6.140968 7.019849 26 C 11.444779 10.011471 8.102989 7.267983 8.220784 27 C 12.703121 11.331795 9.338385 8.525723 9.415224 28 C 12.949283 11.760142 9.600233 8.809932 9.569661 29 C 11.978224 10.948850 8.688753 7.912517 8.566131 30 C 10.639344 9.578975 7.349565 6.542394 7.238589 31 C 14.318977 13.167665 10.972410 10.203261 10.922439 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281672 3.495585 3.790406 2.785532 2.174619 35 H 5.599718 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628326 7.918284 6.519015 5.651597 6.784245 38 H 11.430544 9.852894 8.139612 7.309685 8.353091 39 H 13.576572 12.120245 10.213663 9.408487 10.341510 40 H 12.356100 11.481281 9.143646 8.407656 8.940229 41 H 9.922873 9.026760 6.719906 5.935849 6.508854 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494092 5.664222 6.081246 5.487404 4.281287 23 C 6.429538 7.627065 8.221846 7.786363 6.640499 24 C 6.543474 7.632160 7.996578 7.391342 6.289057 25 C 7.848117 8.849348 9.095737 8.427543 7.403946 26 C 8.959166 9.998065 10.338829 9.741051 8.707609 27 C 10.183654 11.160543 11.411611 10.768246 9.791993 28 C 10.425174 11.300918 11.382503 10.643291 9.750257 29 C 9.494056 10.304614 10.271430 9.460022 8.610633 30 C 8.171565 9.038187 9.071772 8.280079 7.361720 31 C 11.783897 12.612347 12.633538 11.873580 11.033582 32 H 4.727990 4.846748 5.039873 5.007647 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285803 8.490908 9.164011 8.798387 7.666068 38 H 8.994971 10.102161 10.580246 10.072918 8.995722 39 H 11.058392 12.059918 12.371557 11.771305 10.783244 40 H 9.913313 10.626440 10.454249 9.577042 8.820386 41 H 7.513254 8.310544 8.230672 7.364838 6.487232 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250744 2.783363 29 C 6.455531 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939826 11.272997 33 H 4.633324 5.291255 6.670197 7.267153 8.716174 34 H 3.878535 4.599703 6.240146 6.583235 7.950681 35 H 6.010102 7.079277 9.170706 8.914650 9.955225 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704206 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465575 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051871 5.870067 7.065283 43 H 2.813235 3.526817 5.232936 5.433386 6.755121 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425284 13.664632 13.857842 12.840621 11.518283 33 H 9.578638 10.929130 11.474805 10.773130 9.402138 34 H 8.946394 10.225481 10.606851 9.789130 8.447532 35 H 11.194589 12.223424 12.142975 11.015374 9.868593 36 H 6.234872 7.305223 7.293867 6.206410 4.909555 37 H 2.874554 4.204853 5.250213 5.291668 4.305961 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260650 9.410577 9.524247 8.513317 7.227986 43 H 7.753529 9.007554 9.373742 8.572761 7.247295 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894423 4.154526 0.000000 34 H 11.991984 5.008644 3.572865 0.000000 35 H 13.351945 5.625597 7.021259 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511809 5.828156 37 H 6.580269 10.666582 7.292624 6.987965 10.097972 38 H 4.566925 12.444683 9.315162 8.853415 11.462987 39 H 2.665387 14.558783 11.651951 11.032061 13.184516 40 H 2.667073 13.164991 11.392961 10.308036 11.141449 41 H 4.583015 10.754252 8.960358 7.902970 9.013935 42 H 10.847426 4.578904 3.826683 4.525828 6.122991 43 H 10.749834 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585778 2.201810 0.000000 39 H 8.302169 4.645019 2.446184 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103904 4.788131 4.288538 4.944315 2.472272 42 H 2.671266 7.020532 8.426195 10.337872 8.855479 43 H 3.372047 6.051961 7.701621 9.822241 9.108625 41 42 43 41 H 0.000000 42 H 6.496045 0.000000 43 H 6.740287 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355789 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825439717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473522105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000054 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3382. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3338 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3382. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2143 1810. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001072 -0.000000249 -0.000000549 2 9 -0.000001814 0.000002711 0.000000666 3 9 0.000000902 0.000000017 0.000000377 4 8 -0.000001567 0.000000094 -0.000000586 5 1 -0.000001713 0.000000648 -0.000000335 6 7 -0.000002475 -0.000000358 -0.000001144 7 7 -0.000000939 -0.000000544 -0.000000651 8 7 -0.000001283 -0.000000687 -0.000000870 9 7 0.000000630 -0.000000291 0.000000111 10 7 0.000003692 -0.000000761 0.000001057 11 6 -0.000001676 -0.000000384 -0.000000812 12 6 -0.000002139 -0.000000571 -0.000001178 13 6 -0.000000678 -0.000000866 -0.000000726 14 6 -0.000000690 -0.000000053 -0.000000321 15 6 -0.000000548 0.000000681 0.000000182 16 6 -0.000001258 0.000001390 0.000000233 17 6 -0.000001129 0.000002035 0.000000594 18 6 -0.000000319 0.000002050 0.000000924 19 6 0.000000371 0.000001480 0.000000834 20 6 0.000000223 0.000000646 0.000000444 21 6 0.000000003 -0.000000136 -0.000000070 22 6 -0.000000091 -0.000000209 -0.000000128 23 6 -0.000000482 -0.000000373 -0.000000401 24 6 0.000000450 -0.000000350 -0.000000029 25 6 0.000001104 -0.000000457 0.000000203 26 6 0.000000899 -0.000000587 0.000000061 27 6 0.000001560 -0.000000674 0.000000269 28 6 0.000002450 -0.000000612 0.000000660 29 6 0.000002683 -0.000000486 0.000000804 30 6 0.000002008 -0.000000400 0.000000584 31 6 0.000003147 -0.000000690 0.000000910 32 1 -0.000001663 -0.000000211 -0.000000759 33 1 -0.000002569 -0.000000642 -0.000001341 34 1 -0.000001922 0.000001416 -0.000000039 35 1 -0.000000225 0.000002643 0.000001260 36 1 0.000000694 -0.000000197 0.000000176 37 1 -0.000000833 -0.000000418 -0.000000552 38 1 0.000000216 -0.000000635 -0.000000228 39 1 0.000001403 -0.000000774 0.000000163 40 1 0.000003354 -0.000000433 0.000001103 41 1 0.000002166 -0.000000300 0.000000702 42 1 0.000000001 -0.000001085 -0.000000553 43 1 -0.000000875 -0.000001379 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000017 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 78 DE= 2.05D-11 DEPred=-7.38D-12 R=-2.77D+00 Trust test=-2.77D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00329 0.00513 0.00614 0.00965 Eigenvalues --- 0.01174 0.01335 0.01519 0.01628 0.01843 Eigenvalues --- 0.01877 0.01907 0.02006 0.02104 0.02121 Eigenvalues --- 0.02130 0.02155 0.02184 0.02189 0.02224 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02297 Eigenvalues --- 0.02345 0.02462 0.02482 0.02504 0.02559 Eigenvalues --- 0.02715 0.03616 0.04723 0.05330 0.05524 Eigenvalues --- 0.05731 0.06425 0.06517 0.07284 0.07436 Eigenvalues --- 0.07958 0.08349 0.09142 0.11930 0.12776 Eigenvalues --- 0.14335 0.15776 0.15879 0.15957 0.15990 Eigenvalues --- 0.16004 0.16007 0.16019 0.16068 0.16121 Eigenvalues --- 0.16149 0.16721 0.19862 0.21558 0.22098 Eigenvalues --- 0.22965 0.23006 0.23175 0.23674 0.23833 Eigenvalues --- 0.23929 0.24313 0.24726 0.24933 0.24984 Eigenvalues --- 0.25186 0.25742 0.25866 0.26199 0.26702 Eigenvalues --- 0.28672 0.29407 0.32964 0.34009 0.34778 Eigenvalues --- 0.34934 0.35419 0.35546 0.35773 0.35851 Eigenvalues --- 0.35879 0.35925 0.35955 0.36166 0.36335 Eigenvalues --- 0.36444 0.36544 0.36854 0.38351 0.40929 Eigenvalues --- 0.41265 0.41509 0.42585 0.42812 0.42979 Eigenvalues --- 0.43824 0.45019 0.45870 0.46285 0.46381 Eigenvalues --- 0.46989 0.47218 0.47544 0.47640 0.50197 Eigenvalues --- 0.50369 0.52206 0.52283 0.52588 0.53405 Eigenvalues --- 0.53851 0.54952 0.56054 0.57547 0.57853 Eigenvalues --- 0.60816 0.67114 1.28899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.81964152D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.73301966D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 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D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08783 -0.00000 0.00000 -0.00006 -0.00006 -3.08790 D80 0.05482 -0.00000 0.00000 -0.00006 -0.00006 0.05476 D81 0.06416 -0.00000 0.00000 -0.00007 -0.00007 0.06410 D82 -3.07637 -0.00000 0.00000 -0.00006 -0.00006 -3.07643 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.840222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233585 5.343779 7.762173 2 9 0 -0.194415 7.364140 1.412231 3 9 0 2.991343 10.101034 4.849271 4 8 0 2.755400 5.899210 5.089574 5 1 0 1.812201 5.708047 5.018234 6 7 0 4.877952 6.224335 1.533467 7 7 0 4.822019 8.232284 2.564648 8 7 0 4.703353 7.230571 3.463960 9 7 0 1.900431 7.716657 8.766762 10 7 0 -0.131180 9.169928 15.925972 11 6 0 4.927755 7.576520 1.427346 12 6 0 4.727058 6.045541 2.830283 13 6 0 4.437394 7.514122 4.849481 14 6 0 2.941742 7.292270 5.172582 15 6 0 2.057497 8.057051 4.146137 16 6 0 1.276719 7.346031 3.235946 17 6 0 0.554442 8.056561 2.294871 18 6 0 0.537341 9.448212 2.270989 19 6 0 1.343636 10.155230 3.146614 20 6 0 2.095429 9.442813 4.036933 21 6 0 2.587097 7.820919 6.500032 22 6 0 2.230956 7.104865 7.620929 23 6 0 1.795348 5.502574 9.373658 24 6 0 1.660197 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083375 6.438391 12.146891 27 6 0 0.720656 6.909105 13.394987 28 6 0 0.549304 8.281627 13.593526 29 6 0 0.744382 9.176115 12.536726 30 6 0 1.106525 8.695390 11.293539 31 6 0 0.173841 8.771806 14.881146 32 1 0 5.052058 8.090982 0.489000 33 1 0 4.635078 5.108513 3.351008 34 1 0 1.258579 6.267402 3.203878 35 1 0 -0.148979 9.934283 1.583848 36 1 0 2.595203 8.894972 6.619389 37 1 0 1.646575 4.628498 9.985835 38 1 0 1.216286 5.374981 12.012055 39 1 0 0.571024 6.221918 14.214359 40 1 0 0.611074 10.236054 12.695262 41 1 0 1.258973 9.376331 10.469676 42 1 0 4.715620 8.544816 5.032921 43 1 0 5.023340 6.850340 5.481699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092165 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799903 4.446618 4.551622 0.965017 0.000000 6 N 6.823843 5.200266 5.438993 4.154134 4.670009 7 N 6.485191 5.219804 3.473198 4.011158 4.631507 8 N 5.304185 5.311833 3.617959 2.865251 3.618371 9 N 2.598218 7.655180 4.714030 4.189964 4.253676 10 N 9.320898 14.625783 11.546013 11.681501 11.607760 11 C 7.236969 5.126593 4.672519 4.576506 5.108067 12 C 5.570765 5.288712 4.851397 3.002207 3.660250 13 C 4.248640 5.769822 2.963643 2.344076 3.190929 14 C 3.317241 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040965 2.343182 3.623920 2.777718 2.479169 17 C 6.330095 1.348810 4.079622 4.160377 3.809748 18 C 7.062345 2.369872 3.618818 5.045753 4.812635 19 C 6.726474 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670651 4.151784 2.852438 2.983367 23 C 1.677543 8.414803 6.560970 4.408220 4.360301 24 C 2.557209 8.556294 6.030204 4.879667 4.868671 25 C 3.983338 9.783426 7.036879 6.335878 6.299928 26 C 4.663358 10.850008 8.385139 7.272696 7.202939 27 C 6.038857 12.026257 9.400728 8.610457 8.532526 28 C 6.743325 12.238417 9.259363 9.102746 9.041784 29 C 6.300863 11.310128 8.062337 8.381073 8.348380 30 C 4.997409 10.055094 6.859808 7.001899 6.985817 31 C 8.165396 13.547280 10.504460 10.525737 10.456953 32 H 8.269822 5.376443 5.224827 5.589613 6.057145 33 H 5.028011 5.671924 5.465522 2.679739 3.332825 34 H 4.752028 2.554217 4.517359 2.435546 1.977691 35 H 8.057360 2.576267 4.533478 6.083366 5.788118 36 H 3.748025 6.102451 2.178263 3.367578 3.651476 37 H 2.408501 9.185840 7.625047 5.178569 5.086248 38 H 4.370053 10.876723 8.763098 7.110868 7.027061 39 H 6.720561 12.875754 10.421630 9.388149 9.293724 40 H 7.134582 11.670626 8.200213 9.014036 8.993460 41 H 4.953980 9.391409 5.925813 6.578386 6.593981 42 H 4.884256 6.213842 2.329951 3.293160 4.059226 43 H 3.905511 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521344 14.280697 13.506871 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784116 14.312978 13 C 3.585190 2.425727 1.439029 4.671433 12.095545 14 C 4.258233 3.349684 2.454887 3.765974 11.340363 15 C 4.259091 3.189732 2.854643 4.635808 12.033009 16 C 4.138299 3.715540 3.436152 5.578198 12.897500 17 C 4.757051 4.279704 4.388905 6.619108 13.693669 18 C 5.456943 4.463539 4.867932 6.859400 13.674170 19 C 5.526805 4.016908 4.465651 6.151644 12.901856 20 C 4.936433 3.326754 3.467503 5.038742 12.098822 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838279 1.340324 8.877945 23 C 8.455293 7.935658 6.809332 2.298158 7.752019 24 C 8.845348 7.970603 6.993622 1.333216 6.837680 25 C 10.265279 9.271429 8.354737 2.431134 5.370337 26 C 11.273393 10.441019 9.440608 3.704972 4.818494 27 C 12.587600 11.656252 10.704696 4.844015 3.498975 28 C 12.977468 11.827708 10.998589 5.044045 2.586975 29 C 12.119039 10.814817 10.088294 4.204652 3.500519 30 C 10.751222 9.498047 8.739861 2.823616 4.818354 31 C 14.379805 13.175460 12.379177 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226648 2.126159 6.603870 14.047847 34 H 3.986476 4.119160 3.586336 5.784288 13.122795 35 H 6.247903 5.345053 5.864299 7.791804 14.362489 36 H 6.181411 4.673198 4.143822 2.546045 9.701611 37 H 9.188635 8.839950 7.658298 3.329761 7.685715 38 H 11.132385 10.508043 9.416622 4.059979 5.615695 39 H 13.392336 12.562973 11.561341 5.803265 3.480441 40 H 12.604992 11.152421 10.535494 4.841789 3.482104 41 H 10.143368 8.746062 8.096178 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748969 11.939045 43 H 4.000195 3.234113 2.078038 4.614618 11.875706 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248745 3.198133 1.546153 0.000000 15 C 3.982601 3.592242 2.540350 1.555754 0.000000 16 C 4.080959 3.709539 3.552692 2.554554 1.394135 17 C 4.484295 4.662789 4.679486 3.816354 2.384609 18 C 4.846720 5.426298 5.059619 4.341483 2.786105 19 C 4.738305 5.332650 4.409824 3.854222 2.431254 20 C 4.279610 4.463511 3.140841 2.575030 1.390575 21 C 5.592008 4.604179 2.498408 1.472198 2.424265 22 C 6.771680 5.504815 3.566060 2.556314 3.607066 23 C 8.789602 7.190654 5.612033 4.708107 5.824179 24 C 8.969955 7.610527 5.671272 4.773334 5.745737 25 C 10.326186 9.035972 6.991598 6.140968 7.019841 26 C 11.444791 10.011491 8.103014 7.267986 8.220769 27 C 12.703132 11.331813 9.338408 8.525725 9.415209 28 C 12.949284 11.760150 9.600241 8.809931 9.569652 29 C 11.978215 10.948847 8.688745 7.912514 8.566129 30 C 10.639334 9.578970 7.349555 6.542391 7.238590 31 C 14.318978 13.167673 10.972418 10.203260 10.922429 32 H 1.077318 3.125869 4.441213 5.198780 4.726859 33 H 3.142801 1.075935 2.841031 3.309730 3.996253 34 H 4.281671 3.495589 3.790407 2.785532 2.174619 35 H 5.599711 6.360162 6.128325 5.423265 3.867540 36 H 5.842638 5.198210 2.903961 2.186777 2.666123 37 H 9.628328 7.918290 6.519021 5.651596 6.784240 38 H 11.430566 9.852924 8.139652 7.309691 8.353072 39 H 13.576589 12.120269 10.213694 9.408490 10.341490 40 H 12.356084 11.481270 9.143628 8.407651 8.940232 41 H 9.922853 9.026744 6.719879 5.935843 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494085 5.664214 6.081239 5.487400 4.281284 23 C 6.429527 7.627052 8.221834 7.786356 6.640495 24 C 6.543462 7.632146 7.996565 7.391333 6.289052 25 C 7.848104 8.849331 9.095721 8.427532 7.403939 26 C 8.959136 9.998026 10.338792 9.741027 8.707596 27 C 10.183625 11.160504 11.411574 10.768221 9.791979 28 C 10.425158 11.300897 11.382483 10.643276 9.750248 29 C 9.494056 10.304614 10.271430 9.460020 8.610630 30 C 8.171568 9.038192 9.071776 8.280081 7.361719 31 C 11.783881 12.612325 12.633516 11.873564 11.033572 32 H 4.727986 4.846741 5.039864 5.007637 4.812164 33 H 4.037116 5.143735 6.065549 6.028659 5.070155 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947822 4.854801 4.842464 3.900620 2.686817 37 H 7.285792 8.490894 9.164000 8.798379 7.666063 38 H 8.994930 10.102107 10.580196 10.072887 8.995706 39 H 11.058353 12.059866 12.371508 11.771272 10.783227 40 H 9.913323 10.626454 10.454263 9.577049 8.820386 41 H 7.513274 8.310571 8.230699 7.364855 6.487239 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455527 5.537602 4.960285 3.745630 2.413882 30 C 5.092592 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678730 4.211372 32 H 6.502421 7.732752 9.810360 9.939826 11.272997 33 H 4.633328 5.291262 6.670207 7.267163 8.716184 34 H 3.878532 4.599696 6.240134 6.583223 7.950668 35 H 6.010100 7.079269 9.170693 8.914635 9.955206 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184184 4.827426 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936744 6.178772 5.902660 4.610815 3.394535 41 H 4.465567 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051878 5.870075 7.065292 43 H 2.813237 3.526825 5.232948 5.433399 6.755135 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664640 13.857840 12.840611 11.518272 33 H 9.578660 10.929151 11.474815 10.773129 9.402136 34 H 8.946363 10.225451 10.606836 9.789130 8.447536 35 H 11.194545 12.223379 12.142950 11.015374 9.868599 36 H 6.234877 7.305226 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260678 9.410603 9.524254 8.513305 7.227972 43 H 7.753567 9.007589 9.373757 8.572754 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894434 4.154526 0.000000 34 H 11.991968 5.008641 3.572872 0.000000 35 H 13.351918 5.625588 7.021262 4.248734 0.000000 36 H 8.610156 6.653135 5.401914 4.511807 5.828154 37 H 6.580275 10.666582 7.292633 6.987953 10.097958 38 H 4.566924 12.444702 9.315196 8.853372 11.462927 39 H 2.665387 14.558796 11.651978 11.032021 13.184456 40 H 2.667073 13.164973 11.392953 10.308048 11.141467 41 H 4.583015 10.754232 8.960346 7.902991 9.013967 42 H 10.847434 4.578905 3.826682 4.525831 6.122993 43 H 10.749849 5.144615 2.779308 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585787 2.201807 0.000000 39 H 8.302174 4.645020 2.446183 0.000000 40 H 6.530812 6.313314 4.946017 4.292149 0.000000 41 H 4.103892 4.788137 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426239 10.337908 8.855454 43 H 3.372048 6.051971 7.701681 9.822290 9.108603 41 42 43 41 H 0.000000 42 H 6.496009 0.000000 43 H 6.740252 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828713029 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476795367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000060 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2854 2707. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2484 1704. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001110 -0.000000162 -0.000000575 2 9 -0.000001810 0.000002691 0.000000625 3 9 0.000000795 -0.000000124 0.000000254 4 8 -0.000001496 0.000000035 -0.000000579 5 1 -0.000001741 0.000000672 -0.000000307 6 7 -0.000002278 -0.000000309 -0.000001270 7 7 -0.000001008 -0.000000578 -0.000000631 8 7 -0.000001176 -0.000000809 -0.000000994 9 7 0.000000671 -0.000000224 0.000000052 10 7 0.000003731 -0.000000765 0.000001049 11 6 -0.000001728 -0.000000357 -0.000000888 12 6 -0.000002349 -0.000000479 -0.000000932 13 6 -0.000000694 -0.000000865 -0.000000577 14 6 -0.000000814 -0.000000055 -0.000000208 15 6 -0.000000506 0.000000704 0.000000146 16 6 -0.000001272 0.000001420 0.000000149 17 6 -0.000001126 0.000002166 0.000000650 18 6 -0.000000301 0.000001990 0.000000930 19 6 0.000000365 0.000001279 0.000000861 20 6 0.000000368 0.000000877 0.000000562 21 6 0.000000080 -0.000000210 -0.000000260 22 6 -0.000000030 -0.000000283 -0.000000075 23 6 -0.000000481 -0.000000395 -0.000000439 24 6 0.000000347 -0.000000384 0.000000112 25 6 0.000001143 -0.000000393 0.000000168 26 6 0.000000913 -0.000000595 0.000000057 27 6 0.000001586 -0.000000613 0.000000287 28 6 0.000002498 -0.000000669 0.000000569 29 6 0.000002639 -0.000000483 0.000000850 30 6 0.000002003 -0.000000454 0.000000552 31 6 0.000003066 -0.000000659 0.000000966 32 1 -0.000001644 -0.000000219 -0.000000785 33 1 -0.000002601 -0.000000651 -0.000001337 34 1 -0.000001951 0.000001411 -0.000000045 35 1 -0.000000244 0.000002663 0.000001254 36 1 0.000000678 -0.000000151 0.000000205 37 1 -0.000000839 -0.000000436 -0.000000515 38 1 0.000000253 -0.000000662 -0.000000252 39 1 0.000001418 -0.000000782 0.000000175 40 1 0.000003341 -0.000000435 0.000001099 41 1 0.000002142 -0.000000288 0.000000693 42 1 0.000000009 -0.000001051 -0.000000556 43 1 -0.000000846 -0.000001371 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003731 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000039 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 79 DE= -3.64D-11 DEPred=-8.84D-12 R= 4.12D+00 Trust test= 4.12D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00094 0.00347 0.00521 0.00615 0.00956 Eigenvalues --- 0.01176 0.01337 0.01518 0.01628 0.01843 Eigenvalues --- 0.01874 0.01903 0.02013 0.02101 0.02120 Eigenvalues --- 0.02132 0.02151 0.02184 0.02190 0.02224 Eigenvalues --- 0.02229 0.02234 0.02254 0.02259 0.02297 Eigenvalues --- 0.02338 0.02460 0.02482 0.02504 0.02543 Eigenvalues --- 0.02715 0.03613 0.04717 0.05346 0.05520 Eigenvalues --- 0.05738 0.06437 0.06557 0.07297 0.07425 Eigenvalues --- 0.07961 0.08346 0.09133 0.11908 0.12768 Eigenvalues --- 0.14233 0.15779 0.15882 0.15959 0.15985 Eigenvalues --- 0.16004 0.16007 0.16019 0.16066 0.16116 Eigenvalues --- 0.16148 0.16726 0.19898 0.21483 0.22088 Eigenvalues --- 0.22951 0.23006 0.23178 0.23692 0.23838 Eigenvalues --- 0.23932 0.24313 0.24733 0.24924 0.24979 Eigenvalues --- 0.25197 0.25720 0.25866 0.26196 0.26702 Eigenvalues --- 0.28668 0.29412 0.32955 0.33951 0.34766 Eigenvalues --- 0.34936 0.35433 0.35547 0.35774 0.35852 Eigenvalues --- 0.35879 0.35925 0.35955 0.36166 0.36336 Eigenvalues --- 0.36442 0.36544 0.36867 0.38381 0.40924 Eigenvalues --- 0.41252 0.41538 0.42561 0.42817 0.42977 Eigenvalues --- 0.43803 0.45009 0.45880 0.46293 0.46375 Eigenvalues --- 0.46992 0.47218 0.47548 0.47648 0.50208 Eigenvalues --- 0.50382 0.52160 0.52294 0.52586 0.53392 Eigenvalues --- 0.53874 0.54925 0.56096 0.57552 0.57913 Eigenvalues --- 0.60828 0.67151 1.28895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.72889600D-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= 9.42104900D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00001 -0.00001 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D79 -3.08790 0.00000 0.00000 0.00007 0.00007 -3.08783 D80 0.05476 0.00000 0.00000 0.00007 0.00007 0.05483 D81 0.06410 0.00000 0.00000 0.00007 0.00007 0.06417 D82 -3.07643 0.00000 0.00000 0.00007 0.00007 -3.07636 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.141069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233555 5.343779 7.762167 2 9 0 -0.194401 7.364171 1.412207 3 9 0 2.991355 10.101033 4.849276 4 8 0 2.755375 5.899211 5.089569 5 1 0 1.812175 5.708056 5.018226 6 7 0 4.877955 6.224319 1.533477 7 7 0 4.822034 8.232267 2.564659 8 7 0 4.703349 7.230555 3.463968 9 7 0 1.900422 7.716658 8.766761 10 7 0 -0.131155 9.169921 15.925983 11 6 0 4.927772 7.576503 1.427356 12 6 0 4.727047 6.045525 2.830291 13 6 0 4.437385 7.514109 4.849488 14 6 0 2.941729 7.292269 5.172580 15 6 0 2.057497 8.057059 4.146131 16 6 0 1.276720 7.346047 3.235933 17 6 0 0.554455 8.056585 2.294854 18 6 0 0.537365 9.448236 2.270975 19 6 0 1.343660 10.155246 3.146608 20 6 0 2.095441 9.442821 4.036930 21 6 0 2.587084 7.820918 6.500031 22 6 0 2.230939 7.104865 7.620926 23 6 0 1.795325 5.502575 9.373654 24 6 0 1.660185 6.847937 9.749143 25 6 0 1.278785 7.323853 11.084019 26 6 0 1.083450 6.438396 12.146910 27 6 0 0.720739 6.909109 13.395009 28 6 0 0.549314 8.281624 13.593532 29 6 0 0.744314 9.176106 12.536714 30 6 0 1.106450 8.695383 11.293524 31 6 0 0.173859 8.771801 14.881154 32 1 0 5.052090 8.090964 0.489012 33 1 0 4.635051 5.108498 3.351015 34 1 0 1.258572 6.267418 3.203862 35 1 0 -0.148946 9.934314 1.583830 36 1 0 2.595196 8.894971 6.619389 37 1 0 1.646542 4.628500 9.985830 38 1 0 1.216423 5.374992 12.012087 39 1 0 0.571168 6.221925 14.214396 40 1 0 0.610949 10.236040 12.695237 41 1 0 1.258838 9.376321 10.469647 42 1 0 4.715618 8.544801 5.032929 43 1 0 5.023322 6.850322 5.481710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092176 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446621 4.551622 0.965017 0.000000 6 N 6.823839 5.200266 5.438998 4.154134 4.670012 7 N 6.485189 5.219804 3.473204 4.011160 4.631510 8 N 5.304179 5.311830 3.617962 2.865250 3.618371 9 N 2.598219 7.655194 4.714029 4.189964 4.253679 10 N 9.320896 14.625814 11.546016 11.681501 11.607765 11 C 7.236967 5.126595 4.672526 4.576508 5.108071 12 C 5.570758 5.288709 4.851399 3.002205 3.660249 13 C 4.248634 5.769820 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354641 2.456302 2.517648 16 C 5.040973 2.343182 3.623920 2.777719 2.479172 17 C 6.330103 1.348810 4.079622 4.160378 3.809751 18 C 7.062353 2.369872 3.618818 5.045753 4.812637 19 C 6.726479 3.628205 2.370003 4.886908 4.847676 20 C 5.540633 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816462 2.843827 2.389704 2.694516 22 C 1.766743 6.670661 4.151783 2.852438 2.983369 23 C 1.677543 8.414820 6.560969 4.408220 4.360305 24 C 2.557208 8.556313 6.030202 4.879667 4.868676 25 C 3.983337 9.783448 7.036878 6.335878 6.299933 26 C 4.663357 10.850060 8.385134 7.272696 7.202956 27 C 6.038856 12.026309 9.400725 8.610457 8.532541 28 C 6.743323 12.238444 9.259364 9.102745 9.041788 29 C 6.300862 11.310126 8.062344 8.381072 8.348374 30 C 4.997408 10.055086 6.859814 7.001898 6.985809 31 C 8.165394 13.547309 10.504462 10.525737 10.456958 32 H 8.269821 5.376447 5.224836 5.589616 6.057151 33 H 5.028002 5.671917 5.465522 2.679735 3.332821 34 H 4.752036 2.554217 4.517358 2.435547 1.977695 35 H 8.057368 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178262 3.367578 3.651475 37 H 2.408503 9.185858 7.625046 5.178570 5.086253 38 H 4.370051 10.876797 8.763088 7.110867 7.027086 39 H 6.720560 12.875825 10.421624 9.388150 9.293745 40 H 7.134581 11.670604 8.200224 9.014036 8.993447 41 H 4.953979 9.391372 5.925824 6.578385 6.593962 42 H 4.884251 6.213839 2.329951 3.293160 4.059226 43 H 3.905503 6.636982 3.885356 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506864 7.582463 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784111 14.312970 13 C 3.585191 2.425727 1.439029 4.671427 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635814 12.033020 16 C 4.138299 3.715541 3.436150 5.578209 12.897519 17 C 4.757052 4.279706 4.388904 6.619120 13.693693 18 C 5.456947 4.463543 4.867932 6.859411 13.674195 19 C 5.526809 4.016914 4.465652 6.151651 12.901875 20 C 4.936437 3.326760 3.467505 5.038747 12.098834 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838275 1.340324 8.877945 23 C 8.455288 7.935654 6.809325 2.298158 7.752017 24 C 8.845344 7.970600 6.993616 1.333216 6.837680 25 C 10.265274 9.271426 8.354730 2.431135 5.370336 26 C 11.273378 10.441002 9.440586 3.704971 4.818495 27 C 12.587586 11.656237 10.704676 4.844014 3.498975 28 C 12.977464 11.827705 10.998582 5.044046 2.586975 29 C 12.119045 10.814828 10.088302 4.204654 3.500518 30 C 10.751229 9.498059 8.739871 2.823619 4.818354 31 C 14.379801 13.175458 12.379170 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319628 33 H 2.146510 3.226647 2.126159 6.603862 14.047836 34 H 3.986474 4.119159 3.586332 5.784299 13.122813 35 H 6.247906 5.345057 5.864299 7.791816 14.362519 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188631 8.839948 7.658292 3.329761 7.685709 38 H 11.132360 10.508014 9.416586 4.059975 5.615696 39 H 13.392316 12.562950 11.561312 5.803264 3.480441 40 H 12.605005 11.152442 10.535512 4.841792 3.482103 41 H 10.143385 8.746088 8.096203 2.462911 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614607 11.875690 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080961 3.709536 3.552690 2.554554 1.394135 17 C 4.484299 4.662786 4.679485 3.816354 2.384609 18 C 4.846726 5.426298 5.059618 4.341483 2.786105 19 C 4.738312 5.332651 4.409823 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424267 22 C 6.771681 5.504811 3.566055 2.556314 3.607071 23 C 8.789599 7.190646 5.612025 4.708107 5.824185 24 C 8.969953 7.610520 5.671264 4.773333 5.745744 25 C 10.326184 9.035965 6.991590 6.140968 7.019849 26 C 11.444777 10.011470 8.102987 7.267983 8.220785 27 C 12.703120 11.331794 9.338384 8.525723 9.415225 28 C 12.949282 11.760142 9.600233 8.809932 9.569662 29 C 11.978225 10.948851 8.688754 7.912518 8.566131 30 C 10.639344 9.578975 7.349566 6.542394 7.238589 31 C 14.318977 13.167665 10.972409 10.203261 10.922439 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281671 3.495584 3.790406 2.785532 2.174619 35 H 5.599717 6.360161 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666125 37 H 9.628326 7.918283 6.519014 5.651597 6.784246 38 H 11.430542 9.852891 8.139609 7.309684 8.353093 39 H 13.576570 12.120242 10.213660 9.408486 10.341511 40 H 12.356102 11.481282 9.143648 8.407657 8.940228 41 H 9.922874 9.026761 6.719909 5.935849 6.508853 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549210 4.676604 4.973371 4.270905 2.989840 22 C 4.494093 5.664222 6.081247 5.487405 4.281288 23 C 6.429538 7.627066 8.221847 7.786364 6.640499 24 C 6.543474 7.632161 7.996579 7.391343 6.289057 25 C 7.848118 8.849349 9.095739 8.427544 7.403946 26 C 8.959168 9.998068 10.338832 9.741053 8.707610 27 C 10.183656 11.160546 11.411614 10.768248 9.791994 28 C 10.425175 11.300919 11.382505 10.643292 9.750258 29 C 9.494056 10.304613 10.271430 9.460022 8.610633 30 C 8.171564 9.038186 9.071771 8.280079 7.361720 31 C 11.783898 12.612348 12.633540 11.873582 11.033583 32 H 4.727990 4.846748 5.039873 5.007647 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854803 4.842465 3.900621 2.686817 37 H 7.285804 8.490908 9.164012 8.798387 7.666068 38 H 8.994975 10.102166 10.580251 10.072921 8.995723 39 H 11.058395 12.059922 12.371561 11.771308 10.783246 40 H 9.913312 10.626438 10.454248 9.577041 8.820385 41 H 7.513251 8.310541 8.230669 7.364837 6.487231 42 H 4.061061 5.005065 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397113 27 C 7.201067 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250743 2.783362 29 C 6.455531 5.537604 4.960283 3.745630 2.413882 30 C 5.092597 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939826 11.272997 33 H 4.633324 5.291255 6.670197 7.267153 8.716173 34 H 3.878535 4.599703 6.240146 6.583236 7.950682 35 H 6.010103 7.079278 9.170707 8.914652 9.955226 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184176 4.827421 2.704206 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936751 6.178775 5.902657 4.610815 3.394535 41 H 4.465576 3.770902 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051871 5.870067 7.065283 43 H 2.813234 3.526817 5.232935 5.433385 6.755120 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424151 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425283 13.664631 13.857842 12.840622 11.518284 33 H 9.578636 10.929129 11.474804 10.773130 9.402139 34 H 8.946396 10.225483 10.606852 9.789129 8.447531 35 H 11.194593 12.223428 12.142977 11.015374 9.868593 36 H 6.234872 7.305222 7.293867 6.206411 4.909556 37 H 2.874554 4.204853 5.250213 5.291667 4.305961 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260648 9.410575 9.524246 8.513318 7.227988 43 H 7.753526 9.007551 9.373741 8.572763 7.247297 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894423 4.154526 0.000000 34 H 11.991984 5.008643 3.572865 0.000000 35 H 13.351947 5.625597 7.021259 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511809 5.828156 37 H 6.580269 10.666582 7.292623 6.987965 10.097972 38 H 4.566925 12.444681 9.315160 8.853419 11.462993 39 H 2.665387 14.558781 11.651948 11.032064 13.184521 40 H 2.667073 13.164992 11.392962 10.308035 11.141448 41 H 4.583015 10.754253 8.960359 7.902968 9.013931 42 H 10.847426 4.578904 3.826683 4.525828 6.122990 43 H 10.749834 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585777 2.201810 0.000000 39 H 8.302168 4.645019 2.446184 0.000000 40 H 6.530822 6.313307 4.946017 4.292149 0.000000 41 H 4.103905 4.788130 4.288538 4.944315 2.472273 42 H 2.671266 7.020532 8.426191 10.337869 8.855482 43 H 3.372046 6.051961 7.701616 9.822237 9.108628 41 42 43 41 H 0.000000 42 H 6.496049 0.000000 43 H 6.740291 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355789 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825364548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473446932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000066 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2816 1351. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3370 2669. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 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 -0.000001071 -0.000000244 -0.000000543 2 9 -0.000001814 0.000002711 0.000000664 3 9 0.000000907 0.000000016 0.000000378 4 8 -0.000001554 0.000000095 -0.000000585 5 1 -0.000001723 0.000000647 -0.000000330 6 7 -0.000002463 -0.000000355 -0.000001159 7 7 -0.000000947 -0.000000545 -0.000000643 8 7 -0.000001271 -0.000000688 -0.000000883 9 7 0.000000634 -0.000000289 0.000000114 10 7 0.000003695 -0.000000764 0.000001049 11 6 -0.000001678 -0.000000392 -0.000000811 12 6 -0.000002152 -0.000000559 -0.000001164 13 6 -0.000000678 -0.000000866 -0.000000722 14 6 -0.000000697 -0.000000048 -0.000000324 15 6 -0.000000540 0.000000662 0.000000195 16 6 -0.000001255 0.000001391 0.000000229 17 6 -0.000001128 0.000002049 0.000000598 18 6 -0.000000323 0.000002027 0.000000919 19 6 0.000000359 0.000001512 0.000000817 20 6 0.000000225 0.000000635 0.000000461 21 6 0.000000006 -0.000000131 -0.000000087 22 6 -0.000000100 -0.000000224 -0.000000117 23 6 -0.000000475 -0.000000378 -0.000000411 24 6 0.000000447 -0.000000347 -0.000000025 25 6 0.000001105 -0.000000452 0.000000196 26 6 0.000000896 -0.000000587 0.000000063 27 6 0.000001558 -0.000000672 0.000000266 28 6 0.000002453 -0.000000618 0.000000654 29 6 0.000002685 -0.000000487 0.000000806 30 6 0.000002011 -0.000000401 0.000000581 31 6 0.000003141 -0.000000684 0.000000926 32 1 -0.000001662 -0.000000212 -0.000000761 33 1 -0.000002571 -0.000000645 -0.000001342 34 1 -0.000001926 0.000001417 -0.000000043 35 1 -0.000000225 0.000002645 0.000001262 36 1 0.000000693 -0.000000195 0.000000179 37 1 -0.000000831 -0.000000417 -0.000000555 38 1 0.000000213 -0.000000635 -0.000000227 39 1 0.000001402 -0.000000775 0.000000165 40 1 0.000003355 -0.000000430 0.000001104 41 1 0.000002168 -0.000000299 0.000000703 42 1 0.000000002 -0.000001084 -0.000000552 43 1 -0.000000871 -0.000001381 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001150 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 0.000000020 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 80 DE= 1.36D-12 DEPred=-1.14D-11 R=-1.20D-01 Trust test=-1.20D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00099 0.00327 0.00511 0.00613 0.00966 Eigenvalues --- 0.01174 0.01334 0.01519 0.01629 0.01843 Eigenvalues --- 0.01875 0.01905 0.02006 0.02105 0.02121 Eigenvalues --- 0.02131 0.02155 0.02184 0.02189 0.02224 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02297 Eigenvalues --- 0.02348 0.02464 0.02481 0.02505 0.02572 Eigenvalues --- 0.02718 0.03616 0.04722 0.05328 0.05525 Eigenvalues --- 0.05726 0.06427 0.06514 0.07280 0.07438 Eigenvalues --- 0.07958 0.08349 0.09142 0.11935 0.12779 Eigenvalues --- 0.14332 0.15775 0.15874 0.15958 0.15989 Eigenvalues --- 0.16004 0.16007 0.16019 0.16068 0.16123 Eigenvalues --- 0.16149 0.16729 0.19861 0.21550 0.22097 Eigenvalues --- 0.22960 0.23005 0.23171 0.23673 0.23835 Eigenvalues --- 0.23927 0.24313 0.24730 0.24930 0.24981 Eigenvalues --- 0.25192 0.25737 0.25866 0.26204 0.26718 Eigenvalues --- 0.28679 0.29430 0.32962 0.34010 0.34778 Eigenvalues --- 0.34931 0.35415 0.35548 0.35772 0.35851 Eigenvalues --- 0.35879 0.35926 0.35954 0.36164 0.36336 Eigenvalues --- 0.36444 0.36548 0.36855 0.38334 0.40933 Eigenvalues --- 0.41269 0.41505 0.42593 0.42817 0.42979 Eigenvalues --- 0.43821 0.44996 0.45865 0.46281 0.46371 Eigenvalues --- 0.46989 0.47223 0.47541 0.47644 0.50226 Eigenvalues --- 0.50378 0.52203 0.52283 0.52589 0.53403 Eigenvalues --- 0.53844 0.54957 0.56063 0.57579 0.57857 Eigenvalues --- 0.60831 0.67104 1.28895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-9.83963652D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49838 0.50162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 0.00000 3.17010 R3 2.54888 0.00000 -0.00000 0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 0.00000 2.60193 R5 1.82362 0.00000 -0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 -0.00000 0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 -0.00000 -0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 -0.00000 0.00000 0.00000 2.48889 R11 2.53984 0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 -0.00000 -0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 -0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92181 0.00000 -0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 -0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 0.00000 -0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 -0.00000 0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 -0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 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=-8.634414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233570 5.343779 7.762170 2 9 0 -0.194408 7.364156 1.412217 3 9 0 2.991348 10.101034 4.849273 4 8 0 2.755386 5.899210 5.089571 5 1 0 1.812187 5.708051 5.018231 6 7 0 4.877956 6.224327 1.533473 7 7 0 4.822028 8.232275 2.564655 8 7 0 4.703351 7.230563 3.463965 9 7 0 1.900426 7.716658 8.766761 10 7 0 -0.131166 9.169925 15.925978 11 6 0 4.927767 7.576511 1.427352 12 6 0 4.727053 6.045533 2.830288 13 6 0 4.437389 7.514116 4.849485 14 6 0 2.941734 7.292269 5.172581 15 6 0 2.057496 8.057055 4.146133 16 6 0 1.276719 7.346039 3.235939 17 6 0 0.554448 8.056573 2.294862 18 6 0 0.537352 9.448224 2.270981 19 6 0 1.343647 10.155238 3.146611 20 6 0 2.095434 9.442817 4.036931 21 6 0 2.587089 7.820919 6.500031 22 6 0 2.230947 7.104865 7.620927 23 6 0 1.795337 5.502574 9.373656 24 6 0 1.660191 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083413 6.438393 12.146900 27 6 0 0.720698 6.909107 13.394998 28 6 0 0.549309 8.281625 13.593529 29 6 0 0.744349 9.176110 12.536720 30 6 0 1.106488 8.695386 11.293531 31 6 0 0.173851 8.771804 14.881150 32 1 0 5.052079 8.090973 0.489007 33 1 0 4.635063 5.108505 3.351012 34 1 0 1.258575 6.267410 3.203869 35 1 0 -0.148964 9.934299 1.583839 36 1 0 2.595197 8.894971 6.619388 37 1 0 1.646559 4.628499 9.985832 38 1 0 1.216355 5.374986 12.012071 39 1 0 0.571097 6.221921 14.214377 40 1 0 0.611012 10.236047 12.695250 41 1 0 1.258906 9.376326 10.469662 42 1 0 4.715617 8.544809 5.032925 43 1 0 5.023329 6.850331 5.481706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092172 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154135 4.670013 7 N 6.485190 5.219806 3.473201 4.011160 4.631510 8 N 5.304181 5.311832 3.617960 2.865251 3.618372 9 N 2.598219 7.655188 4.714029 4.189964 4.253677 10 N 9.320897 14.625800 11.546014 11.681501 11.607762 11 C 7.236968 5.126598 4.672523 4.576508 5.108071 12 C 5.570761 5.288711 4.851397 3.002206 3.660250 13 C 4.248636 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354640 2.456302 2.517648 16 C 5.040970 2.343182 3.623920 2.777719 2.479172 17 C 6.330100 1.348810 4.079622 4.160378 3.809750 18 C 7.062349 2.369872 3.618818 5.045753 4.812637 19 C 6.726476 3.628205 2.370003 4.886908 4.847676 20 C 5.540631 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694516 22 C 1.766743 6.670657 4.151783 2.852438 2.983367 23 C 1.677543 8.414813 6.560969 4.408220 4.360302 24 C 2.557208 8.556305 6.030203 4.879667 4.868673 25 C 3.983338 9.783439 7.036878 6.335878 6.299930 26 C 4.663357 10.850036 8.385136 7.272696 7.202947 27 C 6.038856 12.026285 9.400727 8.610457 8.532533 28 C 6.743324 12.238432 9.259363 9.102746 9.041785 29 C 6.300863 11.310129 8.062340 8.381072 8.348377 30 C 4.997409 10.055092 6.859811 7.001899 6.985813 31 C 8.165395 13.547297 10.504461 10.525737 10.456955 32 H 8.269822 5.376449 5.224832 5.589616 6.057151 33 H 5.028005 5.671920 5.465521 2.679736 3.332822 34 H 4.752033 2.554217 4.517359 2.435547 1.977695 35 H 8.057364 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185851 7.625046 5.178569 5.086249 38 H 4.370052 10.876761 8.763093 7.110867 7.027072 39 H 6.720560 12.875791 10.421627 9.388150 9.293733 40 H 7.134582 11.670617 8.200219 9.014036 8.993453 41 H 4.953980 9.391392 5.925819 6.578386 6.593971 42 H 4.884252 6.213841 2.329950 3.293160 4.059226 43 H 3.905505 6.636982 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521341 14.280696 13.506866 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784113 14.312973 13 C 3.585191 2.425727 1.439029 4.671429 12.095539 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189735 2.854643 4.635811 12.033015 16 C 4.138301 3.715542 3.436151 5.578204 12.897511 17 C 4.757054 4.279708 4.388905 6.619115 13.693682 18 C 5.456948 4.463544 4.867933 6.859406 13.674183 19 C 5.526809 4.016913 4.465652 6.151647 12.901865 20 C 4.936437 3.326758 3.467504 5.038744 12.098828 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455291 7.935656 6.809328 2.298158 7.752018 24 C 8.845346 7.970601 6.993618 1.333216 6.837680 25 C 10.265276 9.271427 8.354733 2.431134 5.370337 26 C 11.273386 10.441010 9.440596 3.704971 4.818495 27 C 12.587593 11.656244 10.704685 4.844014 3.498975 28 C 12.977465 11.827706 10.998585 5.044045 2.586975 29 C 12.119042 10.814822 10.088297 4.204653 3.500519 30 C 10.751225 9.498052 8.739865 2.823617 4.818354 31 C 14.379803 13.175458 12.379173 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603865 14.047840 34 H 3.986477 4.119161 3.586334 5.784294 13.122806 35 H 6.247908 5.345058 5.864300 7.791810 14.362505 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658294 3.329761 7.685712 38 H 11.132372 10.508028 9.416603 4.059977 5.615696 39 H 13.392325 12.562961 11.561326 5.803264 3.480441 40 H 12.604998 11.152431 10.535502 4.841791 3.482104 41 H 10.143377 8.746075 8.096190 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748965 11.939040 43 H 4.000195 3.234112 2.078038 4.614611 11.875696 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982605 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709538 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816354 2.384609 18 C 4.846727 5.426299 5.059619 4.341483 2.786105 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279615 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566057 2.556314 3.607069 23 C 8.789601 7.190649 5.612028 4.708107 5.824182 24 C 8.969954 7.610523 5.671267 4.773333 5.745741 25 C 10.326185 9.035968 6.991593 6.140968 7.019846 26 C 11.444784 10.011479 8.102999 7.267984 8.220777 27 C 12.703126 11.331802 9.338395 8.525724 9.415218 28 C 12.949283 11.760145 9.600236 8.809931 9.569658 29 C 11.978220 10.948848 8.688748 7.912516 8.566131 30 C 10.639339 9.578972 7.349560 6.542393 7.238590 31 C 14.318978 13.167668 10.972412 10.203260 10.922435 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996250 34 H 4.281673 3.495587 3.790407 2.785532 2.174619 35 H 5.599718 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918286 6.519016 5.651596 6.784243 38 H 11.430554 9.852907 8.139629 7.309687 8.353083 39 H 13.576579 12.120255 10.213676 9.408488 10.341501 40 H 12.356093 11.481275 9.143637 8.407654 8.940231 41 H 9.922864 9.026752 6.719893 5.935846 6.508858 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973370 4.270904 2.989839 22 C 4.494090 5.664219 6.081243 5.487402 4.281286 23 C 6.429534 7.627060 8.221841 7.786360 6.640497 24 C 6.543469 7.632154 7.996572 7.391338 6.289055 25 C 7.848112 8.849341 9.095730 8.427538 7.403943 26 C 8.959153 9.998048 10.338812 9.741040 8.707603 27 C 10.183642 11.160526 11.411594 10.768235 9.791987 28 C 10.425168 11.300909 11.382494 10.643284 9.750253 29 C 9.494057 10.304615 10.271431 9.460021 8.610632 30 C 8.171568 9.038190 9.071774 8.280080 7.361720 31 C 11.783891 12.612338 12.633529 11.873573 11.033578 32 H 4.727991 4.846749 5.039873 5.007646 4.812171 33 H 4.037112 5.143732 6.065547 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686816 37 H 7.285799 8.490903 9.164007 8.798383 7.666066 38 H 8.994953 10.102137 10.580224 10.072904 8.995714 39 H 11.058375 12.059895 12.371535 11.771290 10.783236 40 H 9.913319 10.626447 10.454256 9.577045 8.820386 41 H 7.513264 8.310557 8.230685 7.364846 6.487236 42 H 4.061063 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716508 3.012221 2.499927 1.397113 27 C 7.201069 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810360 9.939827 11.272997 33 H 4.633325 5.291257 6.670201 7.267157 8.716177 34 H 3.878534 4.599701 6.240141 6.583231 7.950676 35 H 6.010101 7.079273 9.170701 8.914644 9.955216 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184180 4.827423 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902658 4.610815 3.394535 41 H 4.465572 3.770900 4.061396 2.659498 2.142540 42 H 2.684595 3.865848 6.051873 5.870070 7.065286 43 H 2.813235 3.526820 5.232940 5.433390 6.755126 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425289 13.664636 13.857841 12.840617 11.518279 33 H 9.578646 10.929139 11.474808 10.773129 9.402136 34 H 8.946381 10.225469 10.606845 9.789131 8.447535 35 H 11.194569 12.223403 12.142964 11.015375 9.868596 36 H 6.234874 7.305224 7.293867 6.206408 4.909552 37 H 2.874555 4.204855 5.250215 5.291671 4.305964 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260662 9.410588 9.524249 8.513310 7.227979 43 H 7.753545 9.007568 9.373747 8.572756 7.247289 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894427 4.154526 0.000000 34 H 11.991977 5.008645 3.572867 0.000000 35 H 13.351933 5.625598 7.021260 4.248734 0.000000 36 H 8.610157 6.653138 5.401912 4.511808 5.828154 37 H 6.580272 10.666582 7.292627 6.987961 10.097966 38 H 4.566925 12.444692 9.315176 8.853396 11.462960 39 H 2.665387 14.558789 11.651962 11.032044 13.184489 40 H 2.667073 13.164983 11.392956 10.308043 11.141458 41 H 4.583015 10.754244 8.960351 7.902981 9.013950 42 H 10.847428 4.578904 3.826683 4.525830 6.122992 43 H 10.749840 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585782 2.201808 0.000000 39 H 8.302171 4.645019 2.446183 0.000000 40 H 6.530817 6.313311 4.946017 4.292149 0.000000 41 H 4.103898 4.788134 4.288538 4.944314 2.472272 42 H 2.671266 7.020533 8.426214 10.337887 8.855467 43 H 3.372047 6.051964 7.701647 9.822262 9.108613 41 42 43 41 H 0.000000 42 H 6.496028 0.000000 43 H 6.740270 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826395393 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474477781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2673 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3436 1156. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001080 -0.000000245 -0.000000570 2 9 -0.000001815 0.000002709 0.000000663 3 9 0.000000850 -0.000000025 0.000000321 4 8 -0.000001574 0.000000072 -0.000000581 5 1 -0.000001694 0.000000660 -0.000000337 6 7 -0.000002463 -0.000000366 -0.000001145 7 7 -0.000000937 -0.000000560 -0.000000663 8 7 -0.000001271 -0.000000707 -0.000000859 9 7 0.000000647 -0.000000278 0.000000104 10 7 0.000003693 -0.000000753 0.000001086 11 6 -0.000001679 -0.000000347 -0.000000841 12 6 -0.000002161 -0.000000576 -0.000001150 13 6 -0.000000672 -0.000000871 -0.000000710 14 6 -0.000000708 -0.000000067 -0.000000297 15 6 -0.000000575 0.000000763 0.000000126 16 6 -0.000001266 0.000001398 0.000000218 17 6 -0.000001126 0.000002038 0.000000604 18 6 -0.000000298 0.000002085 0.000000938 19 6 0.000000410 0.000001343 0.000000882 20 6 0.000000245 0.000000737 0.000000465 21 6 0.000000014 -0.000000152 -0.000000068 22 6 -0.000000070 -0.000000199 -0.000000152 23 6 -0.000000501 -0.000000363 -0.000000368 24 6 0.000000421 -0.000000369 -0.000000007 25 6 0.000001114 -0.000000459 0.000000209 26 6 0.000000911 -0.000000590 0.000000066 27 6 0.000001574 -0.000000650 0.000000284 28 6 0.000002451 -0.000000603 0.000000663 29 6 0.000002659 -0.000000494 0.000000823 30 6 0.000001991 -0.000000396 0.000000595 31 6 0.000003153 -0.000000710 0.000000843 32 1 -0.000001659 -0.000000211 -0.000000764 33 1 -0.000002569 -0.000000634 -0.000001342 34 1 -0.000001921 0.000001414 -0.000000037 35 1 -0.000000226 0.000002643 0.000001253 36 1 0.000000694 -0.000000195 0.000000176 37 1 -0.000000834 -0.000000425 -0.000000537 38 1 0.000000236 -0.000000641 -0.000000234 39 1 0.000001415 -0.000000773 0.000000160 40 1 0.000003346 -0.000000444 0.000001095 41 1 0.000002153 -0.000000299 0.000000693 42 1 -0.000000001 -0.000001085 -0.000000554 43 1 -0.000000879 -0.000001372 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000008 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 81 DE= 9.09D-13 DEPred=-8.63D-12 R=-1.05D-01 Trust test=-1.05D-01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00097 0.00345 0.00523 0.00617 0.00957 Eigenvalues --- 0.01177 0.01337 0.01518 0.01629 0.01843 Eigenvalues --- 0.01873 0.01905 0.02012 0.02102 0.02120 Eigenvalues --- 0.02132 0.02151 0.02184 0.02189 0.02224 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02297 Eigenvalues --- 0.02340 0.02463 0.02483 0.02504 0.02552 Eigenvalues --- 0.02717 0.03613 0.04715 0.05343 0.05518 Eigenvalues --- 0.05736 0.06438 0.06549 0.07295 0.07423 Eigenvalues --- 0.07960 0.08346 0.09136 0.11904 0.12770 Eigenvalues --- 0.14240 0.15776 0.15882 0.15959 0.15985 Eigenvalues --- 0.16004 0.16007 0.16019 0.16066 0.16118 Eigenvalues --- 0.16149 0.16735 0.19901 0.21479 0.22087 Eigenvalues --- 0.22951 0.23006 0.23174 0.23690 0.23845 Eigenvalues --- 0.23928 0.24313 0.24736 0.24927 0.24980 Eigenvalues --- 0.25196 0.25729 0.25868 0.26200 0.26719 Eigenvalues --- 0.28672 0.29434 0.32955 0.33948 0.34764 Eigenvalues --- 0.34936 0.35436 0.35547 0.35773 0.35853 Eigenvalues --- 0.35880 0.35925 0.35954 0.36165 0.36338 Eigenvalues --- 0.36444 0.36546 0.36870 0.38361 0.40927 Eigenvalues --- 0.41260 0.41522 0.42585 0.42820 0.42979 Eigenvalues --- 0.43813 0.44997 0.45875 0.46294 0.46378 Eigenvalues --- 0.46991 0.47226 0.47545 0.47651 0.50234 Eigenvalues --- 0.50390 0.52185 0.52300 0.52588 0.53390 Eigenvalues --- 0.53884 0.54932 0.56120 0.57580 0.57942 Eigenvalues --- 0.60848 0.67122 1.28891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-9.76821189D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.65339139D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 -0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 -0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23535 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 0.00000 0.00000 -0.00000 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0.00002 0.00002 0.06416 D82 -3.07639 0.00000 0.00000 0.00002 0.00002 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-1.074493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233562 5.343779 7.762169 2 9 0 -0.194404 7.364166 1.412212 3 9 0 2.991353 10.101033 4.849275 4 8 0 2.755379 5.899211 5.089570 5 1 0 1.812179 5.708054 5.018228 6 7 0 4.877955 6.224322 1.533475 7 7 0 4.822032 8.232270 2.564657 8 7 0 4.703350 7.230558 3.463967 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131160 9.169923 15.925980 11 6 0 4.927770 7.576506 1.427355 12 6 0 4.727049 6.045528 2.830290 13 6 0 4.437387 7.514111 4.849487 14 6 0 2.941731 7.292269 5.172581 15 6 0 2.057497 8.057058 4.146132 16 6 0 1.276719 7.346044 3.235936 17 6 0 0.554452 8.056581 2.294858 18 6 0 0.537360 9.448232 2.270978 19 6 0 1.343655 10.155243 3.146609 20 6 0 2.095439 9.442819 4.036931 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230943 7.104865 7.620927 23 6 0 1.795330 5.502575 9.373655 24 6 0 1.660188 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084019 26 6 0 1.083436 6.438395 12.146906 27 6 0 0.720723 6.909108 13.395005 28 6 0 0.549312 8.281624 13.593530 29 6 0 0.744326 9.176108 12.536716 30 6 0 1.106464 8.695384 11.293526 31 6 0 0.173855 8.771802 14.881153 32 1 0 5.052085 8.090967 0.489010 33 1 0 4.635055 5.108500 3.351014 34 1 0 1.258572 6.267415 3.203865 35 1 0 -0.148953 9.934309 1.583834 36 1 0 2.595197 8.894971 6.619388 37 1 0 1.646549 4.628500 9.985831 38 1 0 1.216398 5.374990 12.012081 39 1 0 0.571142 6.221924 14.214389 40 1 0 0.610971 10.236043 12.695242 41 1 0 1.258863 9.376323 10.469652 42 1 0 4.715618 8.544803 5.032927 43 1 0 5.023325 6.850325 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200267 5.438997 4.154135 4.670013 7 N 6.485189 5.219805 3.473203 4.011160 4.631510 8 N 5.304180 5.311831 3.617961 2.865250 3.618372 9 N 2.598219 7.655191 4.714029 4.189964 4.253678 10 N 9.320896 14.625807 11.546015 11.681501 11.607763 11 C 7.236967 5.126596 4.672525 4.576508 5.108071 12 C 5.570759 5.288710 4.851398 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812637 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670659 4.151783 2.852438 2.983368 23 C 1.677543 8.414817 6.560969 4.408220 4.360304 24 C 2.557208 8.556309 6.030203 4.879667 4.868674 25 C 3.983337 9.783444 7.036878 6.335878 6.299931 26 C 4.663357 10.850051 8.385135 7.272696 7.202952 27 C 6.038856 12.026299 9.400726 8.610457 8.532538 28 C 6.743324 12.238438 9.259364 9.102745 9.041787 29 C 6.300862 11.310125 8.062342 8.381072 8.348375 30 C 4.997409 10.055087 6.859813 7.001899 6.985810 31 C 8.165394 13.547303 10.504462 10.525737 10.456956 32 H 8.269822 5.376448 5.224834 5.589616 6.057151 33 H 5.028003 5.671918 5.465522 2.679735 3.332821 34 H 4.752035 2.554217 4.517358 2.435547 1.977695 35 H 8.057367 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408502 9.185855 7.625046 5.178570 5.086251 38 H 4.370052 10.876783 8.763090 7.110867 7.027081 39 H 6.720560 12.875811 10.421625 9.388150 9.293740 40 H 7.134581 11.670607 8.200222 9.014036 8.993448 41 H 4.953979 9.391378 5.925822 6.578385 6.593965 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521340 14.280696 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189735 2.854643 4.635812 12.033018 16 C 4.138300 3.715542 3.436151 5.578207 12.897515 17 C 4.757053 4.279707 4.388905 6.619117 13.693688 18 C 5.456947 4.463543 4.867933 6.859409 13.674190 19 C 5.526809 4.016913 4.465652 6.151649 12.901870 20 C 4.936437 3.326759 3.467504 5.038746 12.098831 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455289 7.935655 6.809326 2.298158 7.752017 24 C 8.845344 7.970601 6.993617 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273381 10.441005 9.440590 3.704971 4.818495 27 C 12.587589 11.656240 10.704680 4.844014 3.498975 28 C 12.977464 11.827706 10.998583 5.044045 2.586975 29 C 12.119044 10.814826 10.088300 4.204654 3.500518 30 C 10.751228 9.498056 8.739869 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603863 14.047838 34 H 3.986476 4.119160 3.586334 5.784296 13.122809 35 H 6.247907 5.345057 5.864300 7.791814 14.362513 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685711 38 H 11.132365 10.508019 9.416593 4.059976 5.615696 39 H 13.392319 12.562954 11.561317 5.803264 3.480441 40 H 12.605002 11.152438 10.535508 4.841792 3.482103 41 H 10.143382 8.746083 8.096198 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709537 3.552691 2.554554 1.394135 17 C 4.484300 4.662787 4.679486 3.816354 2.384609 18 C 4.846727 5.426298 5.059618 4.341483 2.786105 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444780 10.011474 8.102992 7.267983 8.220782 27 C 12.703122 11.331797 9.338388 8.525723 9.415222 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978223 10.948850 8.688752 7.912517 8.566130 30 C 10.639343 9.578974 7.349564 6.542394 7.238589 31 C 14.318977 13.167666 10.972411 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495586 3.790407 2.785532 2.174619 35 H 5.599718 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651596 6.784245 38 H 11.430546 9.852897 8.139617 7.309685 8.353089 39 H 13.576574 12.120247 10.213666 9.408487 10.341507 40 H 12.356098 11.481280 9.143644 8.407656 8.940229 41 H 9.922871 9.026758 6.719903 5.935848 6.508854 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270905 2.989840 22 C 4.494091 5.664220 6.081245 5.487404 4.281287 23 C 6.429536 7.627064 8.221844 7.786362 6.640499 24 C 6.543472 7.632158 7.996576 7.391341 6.289056 25 C 7.848115 8.849345 9.095735 8.427542 7.403945 26 C 8.959162 9.998060 10.338824 9.741048 8.707607 27 C 10.183650 11.160538 11.411606 10.768243 9.791991 28 C 10.425172 11.300915 11.382500 10.643288 9.750256 29 C 9.494055 10.304613 10.271429 9.460021 8.610632 30 C 8.171565 9.038187 9.071771 8.280079 7.361719 31 C 11.783895 12.612343 12.633535 11.873578 11.033580 32 H 4.727991 4.846749 5.039873 5.007646 4.812172 33 H 4.037111 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842465 3.900620 2.686817 37 H 7.285802 8.490906 9.164010 8.798386 7.666067 38 H 8.994966 10.102155 10.580240 10.072914 8.995720 39 H 11.058387 12.059911 12.371551 11.771301 10.783242 40 H 9.913313 10.626440 10.454250 9.577042 8.820385 41 H 7.513255 8.310546 8.230674 7.364840 6.487233 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939827 11.272997 33 H 4.633325 5.291256 6.670198 7.267154 8.716175 34 H 3.878534 4.599702 6.240144 6.583233 7.950679 35 H 6.010102 7.079276 9.170705 8.914648 9.955222 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184178 4.827422 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232937 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425285 13.664633 13.857842 12.840620 11.518282 33 H 9.578640 10.929133 11.474806 10.773130 9.402138 34 H 8.946390 10.225477 10.606848 9.789129 8.447531 35 H 11.194583 12.223418 12.142971 11.015373 9.868593 36 H 6.234873 7.305223 7.293867 6.206410 4.909554 37 H 2.874554 4.204854 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260653 9.410580 9.524248 8.513316 7.227985 43 H 7.753533 9.007558 9.373744 8.572761 7.247294 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008644 3.572866 0.000000 35 H 13.351940 5.625597 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828155 37 H 6.580270 10.666582 7.292625 6.987963 10.097970 38 H 4.566925 12.444685 9.315166 8.853410 11.462980 39 H 2.665387 14.558784 11.651954 11.032056 13.184508 40 H 2.667073 13.164989 11.392960 10.308037 11.141450 41 H 4.583015 10.754250 8.960357 7.902972 9.013937 42 H 10.847427 4.578904 3.826683 4.525829 6.122991 43 H 10.749836 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201810 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530820 6.313309 4.946017 4.292149 0.000000 41 H 4.103903 4.788132 4.288538 4.944315 2.472272 42 H 2.671266 7.020532 8.426200 10.337876 8.855477 43 H 3.372047 6.051962 7.701628 9.822247 9.108623 41 42 43 41 H 0.000000 42 H 6.496041 0.000000 43 H 6.740283 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825954529 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474036913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3436 1156. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001111 -0.000000212 -0.000000401 2 9 -0.000001815 0.000002697 0.000000651 3 9 0.000000932 0.000000074 0.000000411 4 8 -0.000001604 0.000000091 -0.000000585 5 1 -0.000001674 0.000000642 -0.000000343 6 7 -0.000002465 -0.000000360 -0.000001160 7 7 -0.000000936 -0.000000585 -0.000000639 8 7 -0.000001278 -0.000000700 -0.000000864 9 7 0.000000666 -0.000000463 0.000000043 10 7 0.000003688 -0.000000752 0.000001084 11 6 -0.000001677 -0.000000362 -0.000000845 12 6 -0.000002150 -0.000000546 -0.000001139 13 6 -0.000000672 -0.000000871 -0.000000710 14 6 -0.000000764 0.000000041 -0.000000172 15 6 -0.000000495 0.000000453 0.000000218 16 6 -0.000001225 0.000001469 0.000000231 17 6 -0.000001164 0.000001922 0.000000607 18 6 -0.000000518 0.000001644 0.000000724 19 6 0.000000373 0.000002430 0.000000800 20 6 0.000000367 0.000000229 0.000000626 21 6 -0.000000052 -0.000000228 0.000000069 22 6 -0.000000056 -0.000000062 -0.000000188 23 6 -0.000000459 -0.000000370 -0.000000519 24 6 0.000000458 -0.000000250 -0.000000161 25 6 0.000001114 -0.000000473 0.000000201 26 6 0.000000895 -0.000000601 0.000000081 27 6 0.000001544 -0.000000596 0.000000289 28 6 0.000002436 -0.000000605 0.000000710 29 6 0.000002675 -0.000000527 0.000000862 30 6 0.000002005 -0.000000371 0.000000595 31 6 0.000003184 -0.000000741 0.000000765 32 1 -0.000001661 -0.000000210 -0.000000765 33 1 -0.000002567 -0.000000638 -0.000001344 34 1 -0.000001923 0.000001438 -0.000000039 35 1 -0.000000223 0.000002687 0.000001245 36 1 0.000000698 -0.000000291 0.000000160 37 1 -0.000000821 -0.000000377 -0.000000568 38 1 0.000000210 -0.000000633 -0.000000237 39 1 0.000001397 -0.000000773 0.000000140 40 1 0.000003370 -0.000000444 0.000001093 41 1 0.000002176 -0.000000308 0.000000707 42 1 0.000000005 -0.000001109 -0.000000562 43 1 -0.000000882 -0.000001359 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000632 RMS 0.000000079 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 82 DE= -1.55D-11 DEPred=-1.07D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00094 0.00321 0.00504 0.00613 0.00980 Eigenvalues --- 0.01173 0.01330 0.01520 0.01631 0.01843 Eigenvalues --- 0.01867 0.01893 0.02005 0.02106 0.02121 Eigenvalues --- 0.02131 0.02160 0.02184 0.02189 0.02225 Eigenvalues --- 0.02229 0.02237 0.02254 0.02259 0.02299 Eigenvalues --- 0.02359 0.02467 0.02483 0.02505 0.02596 Eigenvalues --- 0.02727 0.03621 0.04720 0.05320 0.05520 Eigenvalues --- 0.05738 0.06432 0.06519 0.07267 0.07471 Eigenvalues --- 0.07957 0.08349 0.09154 0.11966 0.12780 Eigenvalues --- 0.14375 0.15774 0.15880 0.15959 0.15989 Eigenvalues --- 0.16004 0.16007 0.16019 0.16071 0.16144 Eigenvalues --- 0.16176 0.16733 0.19866 0.21523 0.22097 Eigenvalues --- 0.22932 0.23006 0.23187 0.23702 0.23842 Eigenvalues --- 0.23915 0.24362 0.24739 0.24916 0.24975 Eigenvalues --- 0.25202 0.25724 0.25867 0.26215 0.26745 Eigenvalues --- 0.28686 0.29459 0.33010 0.34011 0.34808 Eigenvalues --- 0.34925 0.35462 0.35567 0.35775 0.35853 Eigenvalues --- 0.35880 0.35926 0.35954 0.36147 0.36334 Eigenvalues --- 0.36443 0.36551 0.36845 0.38266 0.40938 Eigenvalues --- 0.41261 0.41338 0.42625 0.42841 0.42998 Eigenvalues --- 0.44023 0.44950 0.45672 0.46248 0.46472 Eigenvalues --- 0.46986 0.47282 0.47540 0.47625 0.50288 Eigenvalues --- 0.50564 0.52214 0.52386 0.52615 0.53453 Eigenvalues --- 0.53861 0.55213 0.56185 0.57684 0.58121 Eigenvalues --- 0.60826 0.67207 1.28881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.50186842D-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= 9.38730785D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60194 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 -0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08678 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16035 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09279 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 0.00000 0.00000 0.00001 0.00001 -2.84919 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 -0.00000 0.00000 0.00001 0.00001 1.31437 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00001 0.00001 -3.04075 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00001 -0.00001 3.03159 D19 -0.11287 -0.00000 0.00000 -0.00001 -0.00001 -0.11288 D20 1.75915 -0.00000 0.00000 -0.00001 -0.00001 1.75914 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34844 D22 -2.44103 0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24445 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 0.00000 0.00000 -0.00001 -0.00001 0.83855 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89057 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10488 D46 -3.02667 -0.00000 0.00000 -0.00001 -0.00001 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24376 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04035 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13532 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08399 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00001 0.00001 0.08640 D72 -3.11472 -0.00000 0.00000 0.00001 0.00001 -3.11471 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D78 -0.00114 -0.00000 0.00000 -0.00001 -0.00001 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00011 -0.00011 -3.08795 D80 0.05482 -0.00000 0.00000 -0.00011 -0.00011 0.05471 D81 0.06416 -0.00000 0.00000 -0.00011 -0.00011 0.06404 D82 -3.07637 -0.00000 0.00000 -0.00011 -0.00011 -3.07648 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00001 -0.00001 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00001 0.00001 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000438 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-2.831889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233605 5.343780 7.762177 2 9 0 -0.194422 7.364112 1.412248 3 9 0 2.991331 10.101037 4.849270 4 8 0 2.755420 5.899211 5.089578 5 1 0 1.812223 5.708041 5.018235 6 7 0 4.877945 6.224347 1.533460 7 7 0 4.822002 8.232297 2.564640 8 7 0 4.703356 7.230584 3.463954 9 7 0 1.900439 7.716657 8.766763 10 7 0 -0.131198 9.169930 15.925965 11 6 0 4.927733 7.576533 1.427337 12 6 0 4.727069 6.045553 2.830277 13 6 0 4.437402 7.514134 4.849476 14 6 0 2.941753 7.292272 5.172584 15 6 0 2.057497 8.057046 4.146142 16 6 0 1.276720 7.346017 3.235957 17 6 0 0.554435 8.056540 2.294883 18 6 0 0.537326 9.448192 2.270997 19 6 0 1.343619 10.155220 3.146617 20 6 0 2.095418 9.442807 4.036935 21 6 0 2.587109 7.820920 6.500035 22 6 0 2.230969 7.104866 7.620931 23 6 0 1.795363 5.502574 9.373661 24 6 0 1.660204 6.847936 9.749145 25 6 0 1.278791 7.323853 11.084018 26 6 0 1.083315 6.438387 12.146875 27 6 0 0.720592 6.909102 13.394970 28 6 0 0.549296 8.281629 13.593523 29 6 0 0.744437 9.176121 12.536738 30 6 0 1.106583 8.695395 11.293552 31 6 0 0.173829 8.771808 14.881140 32 1 0 5.052020 8.090995 0.488989 33 1 0 4.635106 5.108524 3.351005 34 1 0 1.258589 6.267388 3.203890 35 1 0 -0.148999 9.934255 1.583855 36 1 0 2.595212 8.894973 6.619390 37 1 0 1.646596 4.628498 9.985838 38 1 0 1.216178 5.374972 12.012029 39 1 0 0.570910 6.221911 14.214330 40 1 0 0.611173 10.236064 12.695285 41 1 0 1.259079 9.376340 10.469701 42 1 0 4.715622 8.544830 5.032914 43 1 0 5.023355 6.850355 5.481691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092155 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936625 4.215298 0.000000 5 H 2.799905 4.446610 4.551621 0.965016 0.000000 6 N 6.823844 5.200257 5.438991 4.154131 4.669998 7 N 6.485193 5.219796 3.473195 4.011155 4.631498 8 N 5.304189 5.311832 3.617959 2.865251 3.618367 9 N 2.598218 7.655169 4.714028 4.189963 4.253678 10 N 9.320898 14.625763 11.546009 11.681500 11.607761 11 C 7.236969 5.126580 4.672515 4.576501 5.108054 12 C 5.570770 5.288713 4.851398 3.002208 3.660246 13 C 4.248646 5.769821 2.963644 2.344075 3.190928 14 C 3.317241 4.897028 2.827747 1.407916 1.951781 15 C 4.524216 3.609082 2.354641 2.456302 2.517643 16 C 5.040958 2.343182 3.623921 2.777717 2.479162 17 C 6.330086 1.348810 4.079622 4.160376 3.809741 18 C 7.062339 2.369872 3.618817 5.045752 4.812630 19 C 6.726472 3.628207 2.370003 4.886910 4.847674 20 C 5.540627 4.056270 1.376885 3.755094 3.871902 21 C 2.802533 5.816456 2.843827 2.389704 2.694520 22 C 1.766743 6.670643 4.151782 2.852438 2.983370 23 C 1.677543 8.414788 6.560969 4.408219 4.360302 24 C 2.557209 8.556280 6.030202 4.879666 4.868673 25 C 3.983338 9.783410 7.036876 6.335878 6.299930 26 C 4.663358 10.849968 8.385140 7.272695 7.202931 27 C 6.038857 12.026218 9.400728 8.610455 8.532520 28 C 6.743326 12.238398 9.259359 9.102745 9.041786 29 C 6.300864 11.310133 8.062330 8.381073 8.348391 30 C 4.997410 10.055103 6.859801 7.001900 6.985829 31 C 8.165396 13.547261 10.504456 10.525736 10.456955 32 H 8.269820 5.376423 5.224821 5.589607 6.057130 33 H 5.028021 5.671930 5.465526 2.679746 3.332828 34 H 4.752020 2.554217 4.517359 2.435545 1.977683 35 H 8.057353 2.576266 4.533478 6.083365 5.788113 36 H 3.748025 6.102452 2.178263 3.367578 3.651480 37 H 2.408500 9.185824 7.625046 5.178567 5.086248 38 H 4.370054 10.876664 8.763103 7.110866 7.027045 39 H 6.720561 12.875700 10.421631 9.388147 9.293712 40 H 7.134583 11.670647 8.200203 9.014037 8.993475 41 H 4.953981 9.391442 5.925802 6.578388 6.594002 42 H 4.884261 6.213843 2.329954 3.293159 4.059225 43 H 3.905520 6.636980 3.885358 2.490372 3.439628 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963240 6.875154 6.017674 0.000000 10 N 15.521345 14.280699 13.506876 7.582461 0.000000 11 C 1.357257 1.317066 2.077940 7.940486 15.438326 12 C 1.317750 2.204864 1.344026 6.784120 14.312984 13 C 3.585190 2.425727 1.439029 4.671438 12.095552 14 C 4.258230 3.349680 2.454887 3.765974 11.340363 15 C 4.259087 3.189726 2.854644 4.635802 12.033001 16 C 4.138292 3.715533 3.436152 5.578191 12.897487 17 C 4.757041 4.279695 4.388904 6.619099 13.693652 18 C 5.456932 4.463528 4.867929 6.859393 13.674155 19 C 5.526798 4.016900 4.465650 6.151640 12.901845 20 C 4.936428 3.326748 3.467503 5.038738 12.098814 21 C 5.697705 4.544372 3.747638 2.370747 9.902382 22 C 6.696200 5.792291 4.838281 1.340324 8.877945 23 C 8.455295 7.935660 6.809338 2.298158 7.752020 24 C 8.845349 7.970605 6.993627 1.333215 6.837681 25 C 10.265280 9.271431 8.354743 2.431134 5.370337 26 C 11.273403 10.441031 9.440625 3.704973 4.818494 27 C 12.587609 11.656263 10.704712 4.844016 3.498974 28 C 12.977469 11.827709 10.998594 5.044045 2.586974 29 C 12.119034 10.814809 10.088289 4.204651 3.500519 30 C 10.751216 9.498037 8.739855 2.823615 4.818354 31 C 14.379806 13.175461 12.379182 6.440508 1.158965 32 H 2.146065 2.093131 3.116454 8.865333 16.319622 33 H 2.146509 3.226648 2.126159 6.603877 14.047857 34 H 3.986468 4.119153 3.586335 5.784281 13.122783 35 H 6.247890 5.345040 5.864295 7.791797 14.362473 36 H 6.181408 4.673194 4.143820 2.546045 9.701610 37 H 9.188636 8.839952 7.658303 3.329761 7.685718 38 H 11.132403 10.508066 9.416650 4.059982 5.615693 39 H 13.392349 12.562990 11.561363 5.803266 3.480440 40 H 12.604981 11.152405 10.535480 4.841787 3.482104 41 H 10.143355 8.746042 8.096160 2.462902 5.634384 42 H 4.202043 2.490255 2.046712 4.748974 11.939052 43 H 4.000195 3.234114 2.078037 4.614626 11.875718 11 12 13 14 15 11 C 0.000000 12 C 2.086242 0.000000 13 C 3.457651 2.513523 0.000000 14 C 4.248741 3.198134 1.546153 0.000000 15 C 3.982593 3.592244 2.540350 1.555754 0.000000 16 C 4.080948 3.709540 3.552691 2.554554 1.394135 17 C 4.484281 4.662788 4.679485 3.816354 2.384608 18 C 4.846704 5.426296 5.059618 4.341482 2.786105 19 C 4.738294 5.332651 4.409825 3.854224 2.431256 20 C 4.279601 4.463512 3.140842 2.575030 1.390575 21 C 5.592005 4.604181 2.498410 1.472199 2.424264 22 C 6.771678 5.504818 3.566064 2.556314 3.607062 23 C 8.789602 7.190660 5.612040 4.708107 5.824173 24 C 8.969955 7.610532 5.671279 4.773333 5.745731 25 C 10.326186 9.035978 6.991606 6.140969 7.019834 26 C 11.444799 10.011506 8.103035 7.267988 8.220755 27 C 12.703139 11.331827 9.338427 8.525727 9.415195 28 C 12.949284 11.760156 9.600249 8.809931 9.569645 29 C 11.978207 10.948844 8.688740 7.912512 8.566128 30 C 10.639325 9.578966 7.349548 6.542389 7.238590 31 C 14.318978 13.167679 10.972424 10.203259 10.922421 32 H 1.077318 3.125869 4.441212 5.198773 4.726848 33 H 3.142801 1.075935 2.841031 3.309735 3.996259 34 H 4.281661 3.495590 3.790407 2.785531 2.174619 35 H 5.599693 6.360158 6.128323 5.423265 3.867539 36 H 5.842633 5.198210 2.903959 2.186776 2.666124 37 H 9.628328 7.918295 6.519027 5.651596 6.784233 38 H 11.430583 9.852949 8.139685 7.309696 8.353054 39 H 13.576601 12.120289 10.213721 9.408493 10.341473 40 H 12.356069 11.481261 9.143613 8.407648 8.940235 41 H 9.922836 9.026732 6.719857 5.935839 6.508871 42 H 3.739355 3.331384 1.083231 2.176010 2.844279 43 H 4.119984 2.786662 1.087952 2.150326 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811419 2.398482 1.384453 0.000000 20 C 2.389217 2.707602 2.355041 1.365797 0.000000 21 C 3.549205 4.676600 4.973368 4.270906 2.989839 22 C 4.494079 5.664207 6.081234 5.487398 4.281282 23 C 6.429516 7.627040 8.221824 7.786350 6.640490 24 C 6.543452 7.632134 7.996554 7.391327 6.289046 25 C 7.848093 8.849317 9.095710 8.427525 7.403933 26 C 8.959111 9.997994 10.338763 9.741009 8.707584 27 C 10.183601 11.160473 11.411545 10.768202 9.791968 28 C 10.425146 11.300882 11.382469 10.643266 9.750241 29 C 9.494058 10.304618 10.271434 9.460022 8.610628 30 C 8.171573 9.038199 9.071784 8.280086 7.361719 31 C 11.783868 12.612309 12.633501 11.873553 11.033564 32 H 4.727971 4.846722 5.039841 5.007619 4.812152 33 H 4.037123 5.143740 6.065553 6.028664 5.070159 34 H 1.079258 2.126780 3.392348 3.889183 3.387851 35 H 3.385424 2.127485 1.086031 2.172317 3.361032 36 H 3.947823 4.854802 4.842466 3.900623 2.686818 37 H 7.285781 8.490882 9.163989 8.798374 7.666059 38 H 8.994894 10.102061 10.580155 10.072861 8.995692 39 H 11.058320 12.059824 12.371468 11.771247 10.783212 40 H 9.913334 10.626471 10.454280 9.577059 8.820389 41 H 7.513293 8.310598 8.230726 7.364873 6.487246 42 H 4.061065 5.005069 5.089441 4.185914 2.943434 43 H 4.396165 5.619775 6.097685 5.469475 4.169045 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551318 1.467603 0.000000 26 C 6.004964 4.716511 3.012221 2.499929 1.397113 27 C 7.201071 5.971523 4.393675 3.765456 2.413318 28 C 7.394761 6.315429 5.204139 4.250745 2.783363 29 C 6.455524 5.537602 4.960287 3.745630 2.413882 30 C 5.092589 4.157183 3.788734 2.470788 1.398102 31 C 8.773313 7.727947 6.606784 5.678730 4.211372 32 H 6.502415 7.732747 9.810358 9.939824 11.272994 33 H 4.633333 5.291269 6.670217 7.267172 8.716193 34 H 3.878531 4.599690 6.240124 6.583213 7.950657 35 H 6.010100 7.079264 9.170682 8.914625 9.955194 36 H 1.080694 2.083324 4.442311 3.854862 4.912665 37 H 4.819434 3.473711 1.077451 2.232065 2.933635 38 H 6.184189 4.827429 2.704205 2.736316 2.159458 39 H 8.132172 6.856261 5.044681 4.638572 3.393261 40 H 6.936740 6.178770 5.902662 4.610815 3.394535 41 H 4.465562 3.770896 4.061399 2.659497 2.142540 42 H 2.684596 3.865854 6.051885 5.870082 7.065299 43 H 2.813239 3.526831 5.232960 5.433410 6.755148 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413045 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428009 2.446484 3.707649 32 H 12.425299 13.664644 13.857837 12.840601 11.518262 33 H 9.578679 10.929169 11.474825 10.773130 9.402136 34 H 8.946337 10.225427 10.606825 9.789134 8.447542 35 H 11.194512 12.223346 12.142936 11.015382 9.868611 36 H 6.234881 7.305228 7.293866 6.206401 4.909545 37 H 2.874555 4.204857 5.250221 5.291678 4.305971 38 H 1.080133 2.124073 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866008 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385327 2.139529 1.079662 42 H 8.260702 9.410625 9.524262 8.513296 7.227961 43 H 7.753600 9.007619 9.373769 8.572748 7.247275 31 32 33 34 35 31 C 0.000000 32 H 15.211649 0.000000 33 H 12.894443 4.154525 0.000000 34 H 11.991956 5.008627 3.572880 0.000000 35 H 13.351902 5.625561 7.021265 4.248733 0.000000 36 H 8.610155 6.653128 5.401917 4.511808 5.828157 37 H 6.580277 10.666580 7.292641 6.987942 10.097947 38 H 4.566923 12.444714 9.315224 8.853334 11.462879 39 H 2.665387 14.558805 11.652002 11.031988 13.184410 40 H 2.667073 13.164957 11.392948 10.308061 11.141491 41 H 4.583014 10.754214 8.960337 7.903012 9.014001 42 H 10.847441 4.578906 3.826682 4.525831 6.122993 43 H 10.749862 5.144617 2.779305 4.438659 7.173340 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585795 2.201803 0.000000 39 H 8.302178 4.645020 2.446181 0.000000 40 H 6.530806 6.313319 4.946017 4.292149 0.000000 41 H 4.103883 4.788141 4.288538 4.944314 2.472272 42 H 2.671263 7.020543 8.426278 10.337939 8.855433 43 H 3.372047 6.051982 7.701731 9.822331 9.108584 41 42 43 41 H 0.000000 42 H 6.495980 0.000000 43 H 6.740223 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0833573603 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0481655816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000104 -0.000058 0.000032 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1827. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1827. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2673 236. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 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 -0.000001148 -0.000000055 -0.000000726 2 9 -0.000001786 0.000002668 0.000000548 3 9 0.000000571 -0.000000440 0.000000018 4 8 -0.000001349 -0.000000139 -0.000000607 5 1 -0.000001856 0.000000695 -0.000000220 6 7 -0.000001873 -0.000000193 -0.000001539 7 7 -0.000001178 -0.000000627 -0.000000580 8 7 -0.000000989 -0.000001032 -0.000001289 9 7 0.000000708 0.000000050 -0.000000112 10 7 0.000003795 -0.000000769 0.000000998 11 6 -0.000001824 -0.000000346 -0.000000969 12 6 -0.000002756 -0.000000269 -0.000000475 13 6 -0.000000766 -0.000000857 -0.000000307 14 6 -0.000000938 0.000000055 -0.000000060 15 6 -0.000000408 0.000000738 0.000000146 16 6 -0.000001275 0.000001442 0.000000051 17 6 -0.000001154 0.000002483 0.000000680 18 6 -0.000000154 0.000002092 0.000001074 19 6 0.000000274 0.000000474 0.000000856 20 6 0.000000633 0.000001493 0.000000700 21 6 0.000000261 -0.000000267 -0.000000886 22 6 0.000000005 -0.000000549 0.000000233 23 6 -0.000000409 -0.000000468 -0.000000552 24 6 0.000000197 -0.000000517 0.000000572 25 6 0.000001175 -0.000000213 0.000000057 26 6 0.000000911 -0.000000632 0.000000069 27 6 0.000001586 -0.000000476 0.000000319 28 6 0.000002584 -0.000000765 0.000000434 29 6 0.000002604 -0.000000493 0.000000959 30 6 0.000002022 -0.000000564 0.000000468 31 6 0.000002928 -0.000000615 0.000001102 32 1 -0.000001616 -0.000000243 -0.000000827 33 1 -0.000002681 -0.000000692 -0.000001317 34 1 -0.000002010 0.000001376 -0.000000046 35 1 -0.000000284 0.000002676 0.000001272 36 1 0.000000628 0.000000016 0.000000278 37 1 -0.000000875 -0.000000519 -0.000000455 38 1 0.000000281 -0.000000712 -0.000000281 39 1 0.000001430 -0.000000807 0.000000192 40 1 0.000003328 -0.000000418 0.000001092 41 1 0.000002124 -0.000000254 0.000000675 42 1 0.000000045 -0.000000955 -0.000000557 43 1 -0.000000762 -0.000001373 -0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003795 RMS 0.000001172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000594 RMS 0.000000135 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 83 DE= 6.87D-11 DEPred=-2.83D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00087 0.00361 0.00518 0.00612 0.00953 Eigenvalues --- 0.01177 0.01334 0.01513 0.01630 0.01843 Eigenvalues --- 0.01868 0.01900 0.02016 0.02101 0.02120 Eigenvalues --- 0.02133 0.02149 0.02184 0.02190 0.02223 Eigenvalues --- 0.02229 0.02234 0.02254 0.02259 0.02298 Eigenvalues --- 0.02348 0.02464 0.02483 0.02504 0.02568 Eigenvalues --- 0.02718 0.03610 0.04714 0.05340 0.05519 Eigenvalues --- 0.05709 0.06448 0.06585 0.07292 0.07359 Eigenvalues --- 0.07962 0.08346 0.09128 0.11908 0.12764 Eigenvalues --- 0.14040 0.15781 0.15866 0.15962 0.15983 Eigenvalues --- 0.16004 0.16007 0.16019 0.16068 0.16121 Eigenvalues --- 0.16148 0.16731 0.19902 0.21381 0.22079 Eigenvalues --- 0.22923 0.23007 0.23182 0.23698 0.23844 Eigenvalues --- 0.23887 0.24309 0.24736 0.24914 0.24971 Eigenvalues --- 0.25212 0.25696 0.25864 0.26203 0.26736 Eigenvalues --- 0.28688 0.29446 0.32956 0.33868 0.34759 Eigenvalues --- 0.34945 0.35455 0.35554 0.35770 0.35855 Eigenvalues --- 0.35880 0.35924 0.35956 0.36160 0.36342 Eigenvalues --- 0.36444 0.36544 0.36873 0.38276 0.40908 Eigenvalues --- 0.41218 0.41547 0.42522 0.42851 0.42983 Eigenvalues --- 0.43810 0.44948 0.45859 0.46315 0.46401 Eigenvalues --- 0.46998 0.47232 0.47562 0.47647 0.50325 Eigenvalues --- 0.50405 0.52034 0.52338 0.52603 0.53426 Eigenvalues --- 0.53958 0.55041 0.56173 0.57676 0.57971 Eigenvalues --- 0.60905 0.67268 1.28869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.70851096D-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: 0.42238 0.57762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 -0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60194 -0.00000 -0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 -0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63042 R28 2.61624 -0.00000 -0.00000 0.00000 -0.00000 2.61624 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 -0.00000 0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 -0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 -0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 -0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 -0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 -0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 -0.00000 0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 -0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.516666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233578 5.343780 7.762172 2 9 0 -0.194410 7.364144 1.412221 3 9 0 2.991340 10.101034 4.849272 4 8 0 2.755393 5.899211 5.089573 5 1 0 1.812194 5.708048 5.018232 6 7 0 4.877959 6.224332 1.533472 7 7 0 4.822024 8.232281 2.564653 8 7 0 4.703351 7.230569 3.463964 9 7 0 1.900427 7.716658 8.766761 10 7 0 -0.131169 9.169925 15.925976 11 6 0 4.927765 7.576517 1.427351 12 6 0 4.727057 6.045539 2.830288 13 6 0 4.437389 7.514121 4.849484 14 6 0 2.941736 7.292270 5.172581 15 6 0 2.057495 8.057052 4.146134 16 6 0 1.276719 7.346033 3.235941 17 6 0 0.554444 8.056564 2.294864 18 6 0 0.537344 9.448215 2.270983 19 6 0 1.343637 10.155233 3.146611 20 6 0 2.095428 9.442814 4.036931 21 6 0 2.587090 7.820919 6.500031 22 6 0 2.230950 7.104866 7.620928 23 6 0 1.795344 5.502575 9.373657 24 6 0 1.660194 6.847937 9.749143 25 6 0 1.278789 7.323853 11.084019 26 6 0 1.083387 6.438391 12.146893 27 6 0 0.720671 6.909105 13.394991 28 6 0 0.549308 8.281626 13.593528 29 6 0 0.744375 9.176113 12.536726 30 6 0 1.106515 8.695389 11.293537 31 6 0 0.173849 8.771804 14.881149 32 1 0 5.052074 8.090978 0.489006 33 1 0 4.635071 5.108511 3.351012 34 1 0 1.258578 6.267404 3.203871 35 1 0 -0.148974 9.934287 1.583840 36 1 0 2.595195 8.894972 6.619388 37 1 0 1.646570 4.628499 9.985834 38 1 0 1.216307 5.374982 12.012059 39 1 0 0.571048 6.221918 14.214365 40 1 0 0.611059 10.236051 12.695261 41 1 0 1.258954 9.376330 10.469673 42 1 0 4.715615 8.544815 5.032924 43 1 0 5.023333 6.850339 5.481705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092170 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446620 4.551621 0.965017 0.000000 6 N 6.823842 5.200270 5.438996 4.154135 4.670012 7 N 6.485190 5.219806 3.473201 4.011160 4.631509 8 N 5.304182 5.311832 3.617960 2.865251 3.618371 9 N 2.598218 7.655186 4.714028 4.189963 4.253677 10 N 9.320897 14.625797 11.546012 11.681500 11.607761 11 C 7.236968 5.126598 4.672523 4.576508 5.108070 12 C 5.570761 5.288712 4.851397 3.002206 3.660250 13 C 4.248636 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827745 1.407916 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479171 17 C 6.330098 1.348810 4.079622 4.160378 3.809750 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726476 3.628206 2.370003 4.886909 4.847676 20 C 5.540630 4.056270 1.376885 3.755094 3.871905 21 C 2.802532 5.816460 2.843826 2.389704 2.694516 22 C 1.766743 6.670655 4.151782 2.852438 2.983367 23 C 1.677543 8.414810 6.560968 4.408219 4.360302 24 C 2.557209 8.556302 6.030202 4.879666 4.868673 25 C 3.983338 9.783436 7.036877 6.335878 6.299930 26 C 4.663357 10.850022 8.385136 7.272695 7.202942 27 C 6.038856 12.026272 9.400726 8.610456 8.532529 28 C 6.743324 12.238429 9.259361 9.102745 9.041785 29 C 6.300863 11.310136 8.062337 8.381073 8.348381 30 C 4.997409 10.055100 6.859808 7.001899 6.985817 31 C 8.165395 13.547293 10.504459 10.525736 10.456955 32 H 8.269822 5.376450 5.224832 5.589616 6.057150 33 H 5.028006 5.671921 5.465521 2.679737 3.332822 34 H 4.752032 2.554217 4.517358 2.435547 1.977694 35 H 8.057362 2.576267 4.533478 6.083366 5.788119 36 H 3.748024 6.102452 2.178262 3.367578 3.651475 37 H 2.408501 9.185847 7.625045 5.178568 5.086249 38 H 4.370052 10.876739 8.763094 7.110866 7.027064 39 H 6.720560 12.875771 10.421627 9.388148 9.293727 40 H 7.134582 11.670631 8.200214 9.014037 8.993459 41 H 4.953980 9.391411 5.925814 6.578387 6.593980 42 H 4.884253 6.213841 2.329951 3.293160 4.059226 43 H 3.905507 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521341 14.280695 13.506866 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784113 14.312973 13 C 3.585191 2.425727 1.439029 4.671429 12.095539 14 C 4.258235 3.349686 2.454887 3.765973 11.340363 15 C 4.259094 3.189735 2.854643 4.635810 12.033014 16 C 4.138302 3.715542 3.436151 5.578203 12.897509 17 C 4.757055 4.279708 4.388906 6.619113 13.693679 18 C 5.456948 4.463544 4.867934 6.859404 13.674179 19 C 5.526811 4.016914 4.465653 6.151646 12.901862 20 C 4.936437 3.326758 3.467504 5.038743 12.098826 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455291 7.935656 6.809328 2.298158 7.752019 24 C 8.845346 7.970601 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354733 2.431134 5.370336 26 C 11.273389 10.441014 9.440601 3.704972 4.818494 27 C 12.587596 11.656248 10.704690 4.844015 3.498975 28 C 12.977466 11.827706 10.998585 5.044045 2.586975 29 C 12.119040 10.814818 10.088293 4.204653 3.500518 30 C 10.751222 9.498047 8.739860 2.823617 4.818354 31 C 14.379803 13.175458 12.379173 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603865 14.047841 34 H 3.986478 4.119161 3.586335 5.784293 13.122804 35 H 6.247909 5.345058 5.864301 7.791808 14.362500 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658294 3.329761 7.685714 38 H 11.132379 10.508036 9.416613 4.059978 5.615695 39 H 13.392330 12.562967 11.561333 5.803265 3.480441 40 H 12.604993 11.152423 10.535494 4.841790 3.482103 41 H 10.143371 8.746066 8.096180 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748965 11.939040 43 H 4.000194 3.234112 2.078038 4.614612 11.875697 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982605 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709538 3.552691 2.554554 1.394135 17 C 4.484301 4.662789 4.679486 3.816354 2.384609 18 C 4.846727 5.426300 5.059619 4.341483 2.786105 19 C 4.738313 5.332653 4.409825 3.854223 2.431255 20 C 4.279615 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504812 3.566057 2.556313 3.607068 23 C 8.789601 7.190649 5.612028 4.708106 5.824181 24 C 8.969954 7.610523 5.671268 4.773333 5.745740 25 C 10.326185 9.035968 6.991593 6.140968 7.019844 26 C 11.444788 10.011484 8.103006 7.267985 8.220773 27 C 12.703129 11.331806 9.338400 8.525724 9.415213 28 C 12.949283 11.760145 9.600236 8.809931 9.569656 29 C 11.978217 10.948845 8.688743 7.912515 8.566132 30 C 10.639336 9.578968 7.349554 6.542391 7.238592 31 C 14.318977 13.167668 10.972412 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996250 34 H 4.281674 3.495588 3.790407 2.785532 2.174619 35 H 5.599719 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903960 2.186777 2.666124 37 H 9.628327 7.918285 6.519016 5.651595 6.784241 38 H 11.430561 9.852915 8.139641 7.309689 8.353076 39 H 13.576584 12.120261 10.213685 9.408489 10.341495 40 H 12.356087 11.481269 9.143627 8.407652 8.940235 41 H 9.922857 9.026745 6.719881 5.935844 6.508864 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811417 2.398481 1.384452 0.000000 20 C 2.389217 2.707603 2.355042 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494089 5.664217 6.081242 5.487402 4.281285 23 C 6.429531 7.627057 8.221838 7.786358 6.640496 24 C 6.543467 7.632152 7.996569 7.391336 6.289053 25 C 7.848110 8.849338 9.095727 8.427536 7.403941 26 C 8.959144 9.998037 10.338801 9.741033 8.707599 27 C 10.183634 11.160515 11.411584 10.768227 9.791983 28 C 10.425166 11.300906 11.382491 10.643281 9.750251 29 C 9.494061 10.304620 10.271435 9.460024 8.610633 30 C 8.171573 9.038197 9.071780 8.280083 7.361721 31 C 11.783888 12.612334 12.633525 11.873570 11.033575 32 H 4.727991 4.846750 5.039874 5.007647 4.812171 33 H 4.037112 5.143732 6.065548 6.028659 5.070153 34 H 1.079258 2.126780 3.392348 3.889182 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686816 37 H 7.285797 8.490900 9.164004 8.798382 7.666065 38 H 8.994940 10.102119 10.580207 10.072893 8.995709 39 H 11.058363 12.059879 12.371519 11.771280 10.783231 40 H 9.913327 10.626459 10.454267 9.577052 8.820389 41 H 7.513276 8.310573 8.230699 7.364856 6.487240 42 H 4.061063 5.005067 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469475 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403302 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291258 6.670201 7.267158 8.716178 34 H 3.878534 4.599700 6.240139 6.583229 7.950674 35 H 6.010100 7.079272 9.170697 8.914641 9.955213 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819434 3.473711 1.077452 2.232065 2.933633 38 H 6.184182 4.827425 2.704205 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936745 6.178773 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684594 3.865848 6.051874 5.870070 7.065287 43 H 2.813236 3.526820 5.232942 5.433392 6.755128 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425291 13.664638 13.857841 12.840614 11.518275 33 H 9.578652 10.929143 11.474809 10.773126 9.402133 34 H 8.946372 10.225461 10.606843 9.789136 8.447540 35 H 11.194556 12.223391 12.142960 11.015381 9.868604 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204855 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260670 9.410595 9.524249 8.513304 7.227971 43 H 7.753555 9.007578 9.373748 8.572750 7.247281 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894428 4.154526 0.000000 34 H 11.991976 5.008645 3.572868 0.000000 35 H 13.351929 5.625598 7.021261 4.248734 0.000000 36 H 8.610156 6.653138 5.401912 4.511808 5.828154 37 H 6.580273 10.666582 7.292627 6.987958 10.097963 38 H 4.566924 12.444697 9.315185 8.853382 11.462940 39 H 2.665387 14.558793 11.651969 11.032032 13.184470 40 H 2.667073 13.164977 11.392951 10.308052 11.141471 41 H 4.583014 10.754237 8.960345 7.902993 9.013967 42 H 10.847428 4.578904 3.826683 4.525830 6.122992 43 H 10.749841 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201806 0.000000 39 H 8.302172 4.645019 2.446183 0.000000 40 H 6.530814 6.313313 4.946017 4.292149 0.000000 41 H 4.103894 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020533 8.426228 10.337898 8.855455 43 H 3.372047 6.051965 7.701665 9.822276 9.108601 41 42 43 41 H 0.000000 42 H 6.496012 0.000000 43 H 6.740253 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827338484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475420869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000061 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3303 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1926 1809. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 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 -0.000001060 -0.000000291 -0.000000655 2 9 -0.000001793 0.000002739 0.000000701 3 9 0.000000886 -0.000000007 0.000000333 4 8 -0.000001542 0.000000051 -0.000000570 5 1 -0.000001731 0.000000658 -0.000000341 6 7 -0.000002476 -0.000000348 -0.000001124 7 7 -0.000000938 -0.000000571 -0.000000666 8 7 -0.000001279 -0.000000688 -0.000000826 9 7 0.000000632 -0.000000137 0.000000126 10 7 0.000003693 -0.000000758 0.000001068 11 6 -0.000001676 -0.000000361 -0.000000848 12 6 -0.000002148 -0.000000582 -0.000001187 13 6 -0.000000659 -0.000000883 -0.000000755 14 6 -0.000000647 -0.000000044 -0.000000396 15 6 -0.000000642 0.000000817 0.000000065 16 6 -0.000001273 0.000001375 0.000000235 17 6 -0.000001105 0.000002118 0.000000585 18 6 -0.000000154 0.000002354 0.000001087 19 6 0.000000343 0.000000736 0.000000825 20 6 0.000000110 0.000000957 0.000000337 21 6 0.000000061 -0.000000113 -0.000000206 22 6 -0.000000103 -0.000000291 -0.000000066 23 6 -0.000000512 -0.000000384 -0.000000287 24 6 0.000000402 -0.000000464 0.000000064 25 6 0.000001107 -0.000000442 0.000000224 26 6 0.000000897 -0.000000615 0.000000082 27 6 0.000001569 -0.000000682 0.000000270 28 6 0.000002449 -0.000000599 0.000000676 29 6 0.000002674 -0.000000477 0.000000803 30 6 0.000002007 -0.000000378 0.000000582 31 6 0.000003140 -0.000000689 0.000000894 32 1 -0.000001661 -0.000000211 -0.000000760 33 1 -0.000002568 -0.000000642 -0.000001334 34 1 -0.000001917 0.000001419 -0.000000037 35 1 -0.000000204 0.000002607 0.000001288 36 1 0.000000692 -0.000000124 0.000000190 37 1 -0.000000844 -0.000000447 -0.000000520 38 1 0.000000233 -0.000000641 -0.000000240 39 1 0.000001407 -0.000000775 0.000000163 40 1 0.000003351 -0.000000433 0.000001098 41 1 0.000002159 -0.000000297 0.000000690 42 1 -0.000000005 -0.000001075 -0.000000542 43 1 -0.000000875 -0.000001384 -0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000050 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 84 DE= -4.91D-11 DEPred=-4.52D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00085 0.00325 0.00503 0.00609 0.00971 Eigenvalues --- 0.01173 0.01335 0.01523 0.01630 0.01843 Eigenvalues --- 0.01882 0.01913 0.02005 0.02105 0.02121 Eigenvalues --- 0.02131 0.02153 0.02184 0.02189 0.02226 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02298 Eigenvalues --- 0.02360 0.02465 0.02483 0.02505 0.02598 Eigenvalues --- 0.02722 0.03615 0.04720 0.05342 0.05534 Eigenvalues --- 0.05798 0.06424 0.06511 0.07315 0.07470 Eigenvalues --- 0.07957 0.08350 0.09140 0.11946 0.12783 Eigenvalues --- 0.14395 0.15800 0.15881 0.15962 0.15991 Eigenvalues --- 0.16004 0.16007 0.16018 0.16073 0.16122 Eigenvalues --- 0.16150 0.16742 0.19832 0.21561 0.22104 Eigenvalues --- 0.22955 0.23004 0.23189 0.23658 0.23824 Eigenvalues --- 0.23953 0.24308 0.24746 0.24931 0.24978 Eigenvalues --- 0.25210 0.25724 0.25867 0.26212 0.26751 Eigenvalues --- 0.28702 0.29482 0.32947 0.33991 0.34766 Eigenvalues --- 0.34939 0.35430 0.35553 0.35768 0.35855 Eigenvalues --- 0.35880 0.35924 0.35955 0.36174 0.36342 Eigenvalues --- 0.36452 0.36550 0.36901 0.38355 0.40937 Eigenvalues --- 0.41256 0.41516 0.42751 0.42874 0.43006 Eigenvalues --- 0.43849 0.44964 0.46004 0.46364 0.46408 Eigenvalues --- 0.47005 0.47234 0.47548 0.47688 0.50293 Eigenvalues --- 0.50380 0.52287 0.52364 0.52600 0.53476 Eigenvalues --- 0.53879 0.55084 0.56129 0.57611 0.57908 Eigenvalues --- 0.60909 0.67260 1.28871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.72367688D-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: 0.89755 0.10245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 -0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 -0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 -0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49019 -0.00000 -0.00000 0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 -0.00000 0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 -0.00000 0.00000 2.53984 R12 2.71937 -0.00000 -0.00000 0.00000 -0.00000 2.71937 R13 2.53285 0.00000 -0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 -0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 -0.00000 0.00000 2.78205 R23 2.63453 -0.00000 -0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 -0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 -0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R27 2.63042 -0.00000 0.00000 -0.00000 0.00000 2.63043 R28 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 -0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 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 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.724701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233582 5.343779 7.762172 2 9 0 -0.194414 7.364140 1.412228 3 9 0 2.991342 10.101034 4.849270 4 8 0 2.755398 5.899210 5.089573 5 1 0 1.812199 5.708047 5.018234 6 7 0 4.877956 6.224335 1.533469 7 7 0 4.822021 8.232283 2.564650 8 7 0 4.703353 7.230571 3.463961 9 7 0 1.900430 7.716657 8.766761 10 7 0 -0.131176 9.169927 15.925973 11 6 0 4.927760 7.576520 1.427348 12 6 0 4.727058 6.045541 2.830284 13 6 0 4.437393 7.514122 4.849482 14 6 0 2.941740 7.292270 5.172581 15 6 0 2.057496 8.057051 4.146135 16 6 0 1.276719 7.346031 3.235944 17 6 0 0.554442 8.056562 2.294869 18 6 0 0.537340 9.448213 2.270988 19 6 0 1.343635 10.155230 3.146614 20 6 0 2.095428 9.442813 4.036932 21 6 0 2.587095 7.820919 6.500032 22 6 0 2.230954 7.104865 7.620929 23 6 0 1.795346 5.502574 9.373658 24 6 0 1.660195 6.847936 9.749144 25 6 0 1.278789 7.323853 11.084019 26 6 0 1.083378 6.438391 12.146891 27 6 0 0.720661 6.909105 13.394988 28 6 0 0.549305 8.281627 13.593527 29 6 0 0.744381 9.176114 12.536727 30 6 0 1.106522 8.695390 11.293538 31 6 0 0.173844 8.771806 14.881147 32 1 0 5.052066 8.090981 0.489002 33 1 0 4.635075 5.108512 3.351009 34 1 0 1.258579 6.267402 3.203875 35 1 0 -0.148980 9.934284 1.583847 36 1 0 2.595200 8.894972 6.619388 37 1 0 1.646571 4.628498 9.985834 38 1 0 1.216292 5.374981 12.012056 39 1 0 0.571031 6.221918 14.214361 40 1 0 0.611070 10.236053 12.695262 41 1 0 1.258968 9.376331 10.469676 42 1 0 4.715618 8.544816 5.032922 43 1 0 5.023338 6.850340 5.481701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092166 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799902 4.446619 4.551622 0.965017 0.000000 6 N 6.823843 5.200269 5.438993 4.154135 4.670012 7 N 6.485192 5.219806 3.473198 4.011159 4.631509 8 N 5.304184 5.311833 3.617958 2.865251 3.618372 9 N 2.598218 7.655182 4.714030 4.189964 4.253676 10 N 9.320897 14.625788 11.546013 11.681501 11.607760 11 C 7.236969 5.126598 4.672520 4.576507 5.108070 12 C 5.570764 5.288713 4.851396 3.002206 3.660250 13 C 4.248639 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479171 17 C 6.330095 1.348810 4.079622 4.160378 3.809749 18 C 7.062345 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843828 2.389704 2.694516 22 C 1.766743 6.670653 4.151784 2.852439 2.983366 23 C 1.677543 8.414805 6.560970 4.408220 4.360300 24 C 2.557209 8.556297 6.030204 4.879667 4.868671 25 C 3.983338 9.783429 7.036879 6.335879 6.299928 26 C 4.663358 10.850013 8.385139 7.272696 7.202939 27 C 6.038857 12.026262 9.400729 8.610457 8.532526 28 C 6.743325 12.238421 9.259363 9.102746 9.041784 29 C 6.300863 11.310131 8.062338 8.381073 8.348380 30 C 4.997410 10.055096 6.859809 7.001900 6.985817 31 C 8.165395 13.547284 10.504461 10.525737 10.456953 32 H 8.269823 5.376448 5.224828 5.589615 6.057149 33 H 5.028010 5.671922 5.465521 2.679738 3.332823 34 H 4.752029 2.554217 4.517359 2.435547 1.977693 35 H 8.057359 2.576268 4.533478 6.083367 5.788118 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408502 9.185842 7.625047 5.178569 5.086247 38 H 4.370053 10.876728 8.763097 7.110867 7.027061 39 H 6.720561 12.875760 10.421630 9.388149 9.293724 40 H 7.134582 11.670628 8.200215 9.014037 8.993459 41 H 4.953980 9.391411 5.925814 6.578387 6.593981 42 H 4.884255 6.213842 2.329950 3.293160 4.059226 43 H 3.905510 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280696 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033011 16 C 4.138301 3.715542 3.436152 5.578200 12.897503 17 C 4.757054 4.279707 4.388906 6.619109 13.693672 18 C 5.456947 4.463543 4.867934 6.859401 13.674172 19 C 5.526808 4.016911 4.465652 6.151644 12.901857 20 C 4.936435 3.326756 3.467503 5.038742 12.098823 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838278 1.340324 8.877945 23 C 8.455294 7.935658 6.809331 2.298158 7.752019 24 C 8.845348 7.970603 6.993621 1.333216 6.837680 25 C 10.265279 9.271428 8.354736 2.431134 5.370337 26 C 11.273393 10.441018 9.440606 3.704972 4.818494 27 C 12.587599 11.656251 10.704694 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119040 10.814817 10.088294 4.204652 3.500518 30 C 10.751222 9.498047 8.739861 2.823616 4.818354 31 C 14.379805 13.175459 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603868 14.047845 34 H 3.986478 4.119161 3.586336 5.784291 13.122798 35 H 6.247908 5.345057 5.864301 7.791804 14.362491 36 H 6.181412 4.673199 4.143821 2.546044 9.701610 37 H 9.188635 8.839950 7.658297 3.329761 7.685715 38 H 11.132384 10.508041 9.416620 4.059979 5.615695 39 H 13.392335 12.562971 11.561339 5.803265 3.480441 40 H 12.604992 11.152421 10.535493 4.841789 3.482103 41 H 10.143369 8.746063 8.096178 2.462906 5.634384 42 H 4.202042 2.490253 2.046712 4.748967 11.939043 43 H 4.000194 3.234112 2.078038 4.614615 11.875702 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982603 3.592242 2.540350 1.555754 0.000000 16 C 4.080962 3.709539 3.552692 2.554555 1.394135 17 C 4.484300 4.662789 4.679487 3.816355 2.384609 18 C 4.846725 5.426300 5.059620 4.341483 2.786105 19 C 4.738309 5.332651 4.409824 3.854222 2.431254 20 C 4.279612 4.463511 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789603 7.190653 5.612032 4.708107 5.824180 24 C 8.969956 7.610526 5.671271 4.773333 5.745739 25 C 10.326186 9.035971 6.991596 6.140968 7.019843 26 C 11.444790 10.011489 8.103011 7.267986 8.220770 27 C 12.703131 11.331811 9.338405 8.525725 9.415211 28 C 12.949284 11.760148 9.600239 8.809931 9.569654 29 C 11.978216 10.948846 8.688744 7.912515 8.566131 30 C 10.639335 9.578969 7.349554 6.542391 7.238591 31 C 14.318978 13.167671 10.972416 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281674 3.495589 3.790408 2.785532 2.174619 35 H 5.599717 6.360164 6.128326 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666124 37 H 9.628329 7.918289 6.519020 5.651596 6.784240 38 H 11.430565 9.852921 8.139648 7.309691 8.353073 39 H 13.576588 12.120267 10.213691 9.408490 10.341492 40 H 12.356085 11.481269 9.143627 8.407652 8.940233 41 H 9.922855 9.026744 6.719879 5.935844 6.508864 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973368 4.270903 2.989839 22 C 4.494087 5.664215 6.081240 5.487400 4.281285 23 C 6.429528 7.627054 8.221835 7.786356 6.640495 24 C 6.543464 7.632148 7.996566 7.391333 6.289052 25 C 7.848106 8.849333 9.095723 8.427532 7.403940 26 C 8.959139 9.998030 10.338794 9.741028 8.707597 27 C 10.183628 11.160508 11.411576 10.768222 9.791980 28 C 10.425161 11.300900 11.382485 10.643277 9.750249 29 C 9.494058 10.304616 10.271431 9.460021 8.610631 30 C 8.171570 9.038194 9.071777 8.280081 7.361720 31 C 11.783883 12.612328 12.633518 11.873565 11.033573 32 H 4.727990 4.846748 5.039871 5.007642 4.812168 33 H 4.037114 5.143734 6.065548 6.028658 5.070153 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686817 37 H 7.285794 8.490896 9.164000 8.798379 7.666064 38 H 8.994933 10.102111 10.580199 10.072887 8.995706 39 H 11.058357 12.059870 12.371511 11.771274 10.783228 40 H 9.913325 10.626456 10.454264 9.577049 8.820387 41 H 7.513275 8.310572 8.230699 7.364855 6.487240 42 H 4.061064 5.005068 5.089441 4.185912 2.943431 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810361 9.939827 11.272998 33 H 4.633327 5.291260 6.670206 7.267161 8.716182 34 H 3.878533 4.599698 6.240136 6.583225 7.950670 35 H 6.010099 7.079270 9.170693 8.914636 9.955207 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827425 2.704205 2.736314 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902660 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051877 5.870073 7.065290 43 H 2.813236 3.526823 5.232947 5.433397 6.755133 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664640 13.857841 12.840612 11.518274 33 H 9.578657 10.929149 11.474813 10.773128 9.402135 34 H 8.946366 10.225455 10.606839 9.789133 8.447538 35 H 11.194547 12.223381 12.142952 11.015375 9.868600 36 H 6.234877 7.305225 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260675 9.410600 9.524252 8.513304 7.227971 43 H 7.753563 9.007585 9.373754 8.572752 7.247282 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894432 4.154526 0.000000 34 H 11.991971 5.008645 3.572870 0.000000 35 H 13.351920 5.625596 7.021262 4.248734 0.000000 36 H 8.610156 6.653136 5.401913 4.511808 5.828154 37 H 6.580274 10.666583 7.292631 6.987955 10.097958 38 H 4.566924 12.444701 9.315193 8.853375 11.462929 39 H 2.665387 14.558796 11.651975 11.032025 13.184459 40 H 2.667073 13.164975 11.392952 10.308050 11.141467 41 H 4.583015 10.754234 8.960345 7.902993 9.013966 42 H 10.847431 4.578904 3.826683 4.525831 6.122994 43 H 10.749846 5.144615 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201806 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103893 4.788137 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426236 10.337905 8.855454 43 H 3.372047 6.051970 7.701676 9.822285 9.108602 41 42 43 41 H 0.000000 42 H 6.496009 0.000000 43 H 6.740252 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355784 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827693764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475776137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000007 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2140 409. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2896 1245. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 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 -0.000001087 -0.000000220 -0.000000554 2 9 -0.000001827 0.000002690 0.000000648 3 9 0.000000889 -0.000000018 0.000000365 4 8 -0.000001558 0.000000096 -0.000000584 5 1 -0.000001702 0.000000665 -0.000000336 6 7 -0.000002438 -0.000000351 -0.000001168 7 7 -0.000000942 -0.000000552 -0.000000658 8 7 -0.000001262 -0.000000712 -0.000000897 9 7 0.000000634 -0.000000268 0.000000158 10 7 0.000003707 -0.000000763 0.000001058 11 6 -0.000001681 -0.000000365 -0.000000837 12 6 -0.000002184 -0.000000574 -0.000001120 13 6 -0.000000680 -0.000000874 -0.000000687 14 6 -0.000000726 -0.000000116 -0.000000346 15 6 -0.000000538 0.000000773 0.000000172 16 6 -0.000001273 0.000001355 0.000000193 17 6 -0.000001112 0.000002110 0.000000612 18 6 -0.000000261 0.000002156 0.000000981 19 6 0.000000406 0.000001180 0.000000886 20 6 0.000000169 0.000000816 0.000000378 21 6 0.000000022 -0.000000152 -0.000000062 22 6 -0.000000067 -0.000000250 -0.000000152 23 6 -0.000000497 -0.000000356 -0.000000383 24 6 0.000000415 -0.000000366 -0.000000010 25 6 0.000001116 -0.000000451 0.000000201 26 6 0.000000923 -0.000000583 0.000000024 27 6 0.000001587 -0.000000722 0.000000274 28 6 0.000002471 -0.000000639 0.000000605 29 6 0.000002664 -0.000000439 0.000000761 30 6 0.000001997 -0.000000440 0.000000561 31 6 0.000003099 -0.000000646 0.000001003 32 1 -0.000001655 -0.000000214 -0.000000761 33 1 -0.000002574 -0.000000638 -0.000001340 34 1 -0.000001924 0.000001410 -0.000000032 35 1 -0.000000230 0.000002631 0.000001246 36 1 0.000000691 -0.000000172 0.000000181 37 1 -0.000000831 -0.000000413 -0.000000545 38 1 0.000000241 -0.000000630 -0.000000228 39 1 0.000001418 -0.000000772 0.000000180 40 1 0.000003338 -0.000000430 0.000001106 41 1 0.000002144 -0.000000300 0.000000704 42 1 -0.000000004 -0.000001080 -0.000000554 43 1 -0.000000878 -0.000001376 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000023 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 85 DE= 9.09D-13 DEPred=-1.72D-12 R=-5.27D-01 Trust test=-5.27D-01 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00347 0.00522 0.00614 0.00954 Eigenvalues --- 0.01176 0.01336 0.01517 0.01630 0.01843 Eigenvalues --- 0.01873 0.01902 0.02016 0.02103 0.02120 Eigenvalues --- 0.02133 0.02152 0.02184 0.02190 0.02224 Eigenvalues --- 0.02229 0.02234 0.02254 0.02259 0.02299 Eigenvalues --- 0.02355 0.02468 0.02482 0.02504 0.02574 Eigenvalues --- 0.02720 0.03612 0.04710 0.05348 0.05522 Eigenvalues --- 0.05740 0.06437 0.06537 0.07299 0.07420 Eigenvalues --- 0.07961 0.08345 0.09134 0.11911 0.12773 Eigenvalues --- 0.14241 0.15782 0.15874 0.15962 0.15983 Eigenvalues --- 0.16004 0.16007 0.16019 0.16068 0.16116 Eigenvalues --- 0.16151 0.16750 0.19917 0.21462 0.22087 Eigenvalues --- 0.22931 0.23007 0.23156 0.23685 0.23843 Eigenvalues --- 0.23939 0.24308 0.24747 0.24921 0.24974 Eigenvalues --- 0.25209 0.25718 0.25868 0.26201 0.26752 Eigenvalues --- 0.28685 0.29485 0.32954 0.33908 0.34772 Eigenvalues --- 0.34945 0.35433 0.35551 0.35771 0.35854 Eigenvalues --- 0.35880 0.35924 0.35956 0.36168 0.36342 Eigenvalues --- 0.36447 0.36548 0.36891 0.38354 0.40933 Eigenvalues --- 0.41239 0.41559 0.42564 0.42877 0.42990 Eigenvalues --- 0.43777 0.44974 0.45948 0.46322 0.46376 Eigenvalues --- 0.47002 0.47235 0.47540 0.47684 0.50314 Eigenvalues --- 0.50420 0.52160 0.52300 0.52597 0.53453 Eigenvalues --- 0.53889 0.54992 0.56103 0.57638 0.57913 Eigenvalues --- 0.60891 0.67132 1.28871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-8.18070780D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.73609056D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 -0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 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2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10490 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08789 0.00000 0.00000 0.00006 0.00006 -3.08783 D80 0.05476 0.00000 0.00000 0.00006 0.00006 0.05483 D81 0.06410 0.00000 0.00000 0.00006 0.00006 0.06417 D82 -3.07643 0.00000 0.00000 0.00006 0.00006 -3.07636 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000040 0.000004 NO Predicted change in Energy=-8.323324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233555 5.343779 7.762168 2 9 0 -0.194399 7.364169 1.412205 3 9 0 2.991352 10.101034 4.849276 4 8 0 2.755375 5.899211 5.089569 5 1 0 1.812175 5.708056 5.018226 6 7 0 4.877956 6.224320 1.533478 7 7 0 4.822033 8.232268 2.564659 8 7 0 4.703349 7.230556 3.463969 9 7 0 1.900421 7.716658 8.766761 10 7 0 -0.131154 9.169922 15.925983 11 6 0 4.927773 7.576504 1.427357 12 6 0 4.727047 6.045526 2.830292 13 6 0 4.437384 7.514110 4.849489 14 6 0 2.941728 7.292269 5.172580 15 6 0 2.057496 8.057059 4.146130 16 6 0 1.276720 7.346046 3.235932 17 6 0 0.554455 8.056584 2.294853 18 6 0 0.537365 9.448235 2.270973 19 6 0 1.343658 10.155245 3.146607 20 6 0 2.095439 9.442820 4.036930 21 6 0 2.587083 7.820919 6.500031 22 6 0 2.230939 7.104865 7.620926 23 6 0 1.795325 5.502575 9.373655 24 6 0 1.660185 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084020 26 6 0 1.083446 6.438395 12.146909 27 6 0 0.720735 6.909108 13.395009 28 6 0 0.549315 8.281624 13.593532 29 6 0 0.744319 9.176107 12.536715 30 6 0 1.106454 8.695383 11.293525 31 6 0 0.173860 8.771801 14.881155 32 1 0 5.052091 8.090964 0.489013 33 1 0 4.635052 5.108499 3.351016 34 1 0 1.258573 6.267417 3.203861 35 1 0 -0.148946 9.934312 1.583827 36 1 0 2.595194 8.894971 6.619389 37 1 0 1.646542 4.628500 9.985830 38 1 0 1.216416 5.374991 12.012086 39 1 0 0.571162 6.221925 14.214395 40 1 0 0.610957 10.236041 12.695240 41 1 0 1.258846 9.376321 10.469649 42 1 0 4.715616 8.544802 5.032929 43 1 0 5.023321 6.850324 5.481711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092176 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799906 4.446621 4.551621 0.965017 0.000000 6 N 6.823839 5.200265 5.438999 4.154135 4.670013 7 N 6.485189 5.219803 3.473205 4.011160 4.631511 8 N 5.304179 5.311829 3.617962 2.865250 3.618372 9 N 2.598219 7.655195 4.714028 4.189964 4.253679 10 N 9.320896 14.625816 11.546015 11.681501 11.607765 11 C 7.236967 5.126594 4.672527 4.576508 5.108071 12 C 5.570758 5.288708 4.851399 3.002205 3.660249 13 C 4.248634 5.769820 2.963644 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407917 1.951781 15 C 4.524225 3.609083 2.354641 2.456302 2.517648 16 C 5.040973 2.343182 3.623920 2.777719 2.479172 17 C 6.330104 1.348810 4.079622 4.160378 3.809751 18 C 7.062353 2.369872 3.618818 5.045753 4.812637 19 C 6.726479 3.628205 2.370003 4.886908 4.847675 20 C 5.540633 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816462 2.843826 2.389704 2.694516 22 C 1.766743 6.670662 4.151783 2.852438 2.983369 23 C 1.677543 8.414821 6.560968 4.408220 4.360305 24 C 2.557208 8.556314 6.030202 4.879667 4.868676 25 C 3.983337 9.783451 7.036878 6.335878 6.299933 26 C 4.663357 10.850061 8.385134 7.272697 7.202955 27 C 6.038856 12.026310 9.400725 8.610457 8.532541 28 C 6.743324 12.238446 9.259364 9.102746 9.041789 29 C 6.300862 11.310130 8.062343 8.381072 8.348375 30 C 4.997409 10.055090 6.859813 7.001899 6.985810 31 C 8.165394 13.547312 10.504462 10.525737 10.456958 32 H 8.269822 5.376446 5.224837 5.589616 6.057152 33 H 5.028002 5.671916 5.465523 2.679735 3.332821 34 H 4.752037 2.554217 4.517358 2.435546 1.977696 35 H 8.057369 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102454 2.178262 3.367578 3.651475 37 H 2.408503 9.185859 7.625046 5.178570 5.086253 38 H 4.370051 10.876797 8.763088 7.110867 7.027085 39 H 6.720560 12.875825 10.421624 9.388150 9.293744 40 H 7.134581 11.670609 8.200223 9.014036 8.993448 41 H 4.953979 9.391377 5.925823 6.578385 6.593963 42 H 4.884251 6.213838 2.329951 3.293160 4.059226 43 H 3.905502 6.636981 3.885356 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521339 14.280695 13.506863 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784111 14.312970 13 C 3.585191 2.425727 1.439029 4.671427 12.095536 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635814 12.033021 16 C 4.138299 3.715541 3.436149 5.578210 12.897520 17 C 4.757052 4.279706 4.388903 6.619121 13.693696 18 C 5.456946 4.463543 4.867932 6.859412 13.674197 19 C 5.526809 4.016914 4.465651 6.151652 12.901876 20 C 4.936438 3.326760 3.467505 5.038747 12.098834 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838275 1.340324 8.877945 23 C 8.455288 7.935654 6.809325 2.298158 7.752017 24 C 8.845344 7.970600 6.993615 1.333216 6.837680 25 C 10.265274 9.271426 8.354730 2.431135 5.370336 26 C 11.273379 10.441003 9.440586 3.704971 4.818495 27 C 12.587587 11.656237 10.704676 4.844014 3.498975 28 C 12.977463 11.827705 10.998582 5.044046 2.586975 29 C 12.119045 10.814827 10.088301 4.204654 3.500518 30 C 10.751228 9.498058 8.739869 2.823619 4.818354 31 C 14.379801 13.175458 12.379170 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603862 14.047835 34 H 3.986474 4.119159 3.586332 5.784300 13.122815 35 H 6.247906 5.345056 5.864299 7.791818 14.362522 36 H 6.181414 4.673202 4.143823 2.546044 9.701612 37 H 9.188631 8.839948 7.658292 3.329761 7.685710 38 H 11.132361 10.508015 9.416588 4.059975 5.615696 39 H 13.392316 12.562950 11.561313 5.803264 3.480441 40 H 12.605004 11.152441 10.535510 4.841792 3.482103 41 H 10.143384 8.746086 8.096200 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748962 11.939036 43 H 4.000195 3.234112 2.078038 4.614606 11.875688 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080961 3.709535 3.552690 2.554554 1.394135 17 C 4.484299 4.662786 4.679485 3.816354 2.384609 18 C 4.846726 5.426297 5.059618 4.341483 2.786105 19 C 4.738313 5.332651 4.409823 3.854222 2.431254 20 C 4.279617 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498406 1.472198 2.424267 22 C 6.771681 5.504810 3.566055 2.556314 3.607071 23 C 8.789599 7.190646 5.612025 4.708107 5.824185 24 C 8.969953 7.610519 5.671264 4.773333 5.745745 25 C 10.326184 9.035964 6.991589 6.140968 7.019850 26 C 11.444778 10.011470 8.102988 7.267983 8.220785 27 C 12.703121 11.331794 9.338384 8.525723 9.415226 28 C 12.949282 11.760141 9.600232 8.809932 9.569663 29 C 11.978224 10.948850 8.688752 7.912517 8.566132 30 C 10.639344 9.578974 7.349565 6.542394 7.238590 31 C 14.318977 13.167665 10.972409 10.203261 10.922440 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281671 3.495584 3.790405 2.785532 2.174619 35 H 5.599717 6.360161 6.128323 5.423265 3.867540 36 H 5.842643 5.198210 2.903961 2.186777 2.666125 37 H 9.628326 7.918283 6.519014 5.651597 6.784246 38 H 11.430543 9.852892 8.139610 7.309685 8.353093 39 H 13.576571 12.120243 10.213661 9.408487 10.341511 40 H 12.356100 11.481281 9.143646 8.407656 8.940230 41 H 9.922873 9.026760 6.719906 5.935849 6.508854 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786665 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811415 2.398479 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549210 4.676605 4.973372 4.270906 2.989840 22 C 4.494093 5.664223 6.081248 5.487405 4.281288 23 C 6.429539 7.627067 8.221848 7.786364 6.640500 24 C 6.543476 7.632163 7.996580 7.391343 6.289058 25 C 7.848119 8.849351 9.095741 8.427545 7.403947 26 C 8.959169 9.998069 10.338832 9.741054 8.707610 27 C 10.183657 11.160547 11.411615 10.768249 9.791994 28 C 10.425177 11.300921 11.382507 10.643293 9.750258 29 C 9.494058 10.304617 10.271433 9.460024 8.610634 30 C 8.171567 9.038189 9.071774 8.280081 7.361720 31 C 11.783900 12.612351 12.633542 11.873583 11.033583 32 H 4.727990 4.846748 5.039873 5.007647 4.812174 33 H 4.037109 5.143729 6.065545 6.028656 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947825 4.854803 4.842466 3.900621 2.686817 37 H 7.285805 8.490910 9.164013 8.798388 7.666069 38 H 8.994974 10.102165 10.580250 10.072921 8.995723 39 H 11.058395 12.059922 12.371561 11.771308 10.783245 40 H 9.913315 10.626442 10.454252 9.577044 8.820386 41 H 7.513255 8.310545 8.230674 7.364840 6.487233 42 H 4.061061 5.005065 5.089437 4.185909 2.943429 43 H 4.396166 5.619776 6.097687 5.469473 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250744 2.783363 29 C 6.455531 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939827 11.272997 33 H 4.633324 5.291255 6.670196 7.267152 8.716172 34 H 3.878535 4.599704 6.240147 6.583237 7.950683 35 H 6.010103 7.079279 9.170709 8.914653 9.955228 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704206 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465575 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870066 7.065283 43 H 2.813234 3.526816 5.232935 5.433384 6.755119 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425284 13.664632 13.857842 12.840622 11.518283 33 H 9.578636 10.929129 11.474803 10.773129 9.402137 34 H 8.946397 10.225484 10.606853 9.789131 8.447533 35 H 11.194594 12.223429 12.142980 11.015378 9.868597 36 H 6.234872 7.305222 7.293867 6.206410 4.909555 37 H 2.874554 4.204853 5.250213 5.291668 4.305961 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260649 9.410576 9.524246 8.513316 7.227986 43 H 7.753526 9.007551 9.373740 8.572760 7.247294 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894422 4.154526 0.000000 34 H 11.991986 5.008643 3.572864 0.000000 35 H 13.351950 5.625597 7.021258 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511809 5.828157 37 H 6.580269 10.666582 7.292623 6.987966 10.097974 38 H 4.566925 12.444682 9.315160 8.853418 11.462992 39 H 2.665387 14.558782 11.651949 11.032064 13.184521 40 H 2.667073 13.164991 11.392960 10.308038 11.141453 41 H 4.583015 10.754253 8.960358 7.902971 9.013937 42 H 10.847425 4.578904 3.826683 4.525828 6.122990 43 H 10.749832 5.144614 2.779311 4.438660 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585778 2.201810 0.000000 39 H 8.302168 4.645019 2.446184 0.000000 40 H 6.530821 6.313307 4.946017 4.292149 0.000000 41 H 4.103904 4.788131 4.288538 4.944315 2.472273 42 H 2.671266 7.020532 8.426193 10.337870 8.855479 43 H 3.372046 6.051961 7.701618 9.822238 9.108624 41 42 43 41 H 0.000000 42 H 6.496045 0.000000 43 H 6.740287 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355790 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825017810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473100196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000060 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3287 3173. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1690 218. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001073 -0.000000228 -0.000000537 2 9 -0.000001818 0.000002706 0.000000657 3 9 0.000000896 0.000000008 0.000000361 4 8 -0.000001560 0.000000114 -0.000000567 5 1 -0.000001711 0.000000650 -0.000000331 6 7 -0.000002477 -0.000000356 -0.000001164 7 7 -0.000000940 -0.000000545 -0.000000649 8 7 -0.000001275 -0.000000693 -0.000000877 9 7 0.000000623 -0.000000299 0.000000120 10 7 0.000003697 -0.000000762 0.000001054 11 6 -0.000001675 -0.000000383 -0.000000824 12 6 -0.000002138 -0.000000568 -0.000001148 13 6 -0.000000686 -0.000000863 -0.000000708 14 6 -0.000000700 -0.000000098 -0.000000338 15 6 -0.000000530 0.000000700 0.000000203 16 6 -0.000001273 0.000001392 0.000000203 17 6 -0.000001123 0.000002049 0.000000613 18 6 -0.000000326 0.000002014 0.000000910 19 6 0.000000389 0.000001506 0.000000851 20 6 0.000000221 0.000000657 0.000000457 21 6 0.000000007 -0.000000130 -0.000000062 22 6 -0.000000088 -0.000000235 -0.000000140 23 6 -0.000000482 -0.000000361 -0.000000400 24 6 0.000000441 -0.000000351 -0.000000029 25 6 0.000001116 -0.000000461 0.000000201 26 6 0.000000899 -0.000000570 0.000000040 27 6 0.000001567 -0.000000685 0.000000269 28 6 0.000002459 -0.000000623 0.000000630 29 6 0.000002678 -0.000000475 0.000000797 30 6 0.000002015 -0.000000417 0.000000588 31 6 0.000003131 -0.000000678 0.000000942 32 1 -0.000001663 -0.000000211 -0.000000762 33 1 -0.000002569 -0.000000641 -0.000001342 34 1 -0.000001928 0.000001413 -0.000000044 35 1 -0.000000232 0.000002645 0.000001258 36 1 0.000000695 -0.000000196 0.000000176 37 1 -0.000000827 -0.000000418 -0.000000558 38 1 0.000000210 -0.000000637 -0.000000226 39 1 0.000001403 -0.000000774 0.000000168 40 1 0.000003353 -0.000000433 0.000001107 41 1 0.000002162 -0.000000297 0.000000705 42 1 0.000000006 -0.000001084 -0.000000551 43 1 -0.000000872 -0.000001383 -0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 86 DE= -2.73D-12 DEPred=-8.32D-12 R= 3.28D-01 Trust test= 3.28D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00329 0.00509 0.00611 0.00966 Eigenvalues --- 0.01174 0.01334 0.01518 0.01629 0.01843 Eigenvalues --- 0.01876 0.01906 0.02009 0.02105 0.02121 Eigenvalues --- 0.02133 0.02153 0.02184 0.02189 0.02224 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02298 Eigenvalues --- 0.02351 0.02467 0.02482 0.02505 0.02592 Eigenvalues --- 0.02723 0.03614 0.04718 0.05330 0.05524 Eigenvalues --- 0.05727 0.06423 0.06514 0.07281 0.07443 Eigenvalues --- 0.07963 0.08349 0.09142 0.11946 0.12782 Eigenvalues --- 0.14318 0.15769 0.15875 0.15960 0.15990 Eigenvalues --- 0.16004 0.16007 0.16019 0.16068 0.16122 Eigenvalues --- 0.16151 0.16748 0.19850 0.21512 0.22093 Eigenvalues --- 0.22944 0.23007 0.23163 0.23671 0.23839 Eigenvalues --- 0.23934 0.24316 0.24746 0.24927 0.24978 Eigenvalues --- 0.25201 0.25731 0.25869 0.26208 0.26758 Eigenvalues --- 0.28693 0.29506 0.32948 0.34000 0.34786 Eigenvalues --- 0.34939 0.35420 0.35553 0.35770 0.35854 Eigenvalues --- 0.35880 0.35925 0.35955 0.36167 0.36342 Eigenvalues --- 0.36449 0.36553 0.36886 0.38304 0.40944 Eigenvalues --- 0.41270 0.41538 0.42639 0.42877 0.42989 Eigenvalues --- 0.43780 0.44962 0.45953 0.46298 0.46388 Eigenvalues --- 0.47003 0.47239 0.47538 0.47691 0.50349 Eigenvalues --- 0.50437 0.52227 0.52315 0.52598 0.53434 Eigenvalues --- 0.53869 0.55034 0.56080 0.57678 0.57882 Eigenvalues --- 0.60889 0.67135 1.28872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-7.30509866D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.72191755D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 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0.00000 1.01783 D45 0.10490 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08645 -0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00001 0.00001 0.08639 D72 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00001 -0.00001 -0.00115 D79 -3.08783 -0.00000 0.00000 -0.00007 -0.00007 -3.08790 D80 0.05483 -0.00000 0.00000 -0.00006 -0.00006 0.05476 D81 0.06417 -0.00000 0.00000 -0.00007 -0.00007 0.06410 D82 -3.07636 -0.00000 0.00000 -0.00007 -0.00007 -3.07643 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.709091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233585 5.343779 7.762173 2 9 0 -0.194415 7.364139 1.412231 3 9 0 2.991343 10.101035 4.849271 4 8 0 2.755400 5.899210 5.089574 5 1 0 1.812201 5.708047 5.018234 6 7 0 4.877952 6.224335 1.533467 7 7 0 4.822018 8.232284 2.564648 8 7 0 4.703353 7.230571 3.463960 9 7 0 1.900431 7.716657 8.766762 10 7 0 -0.131180 9.169928 15.925972 11 6 0 4.927755 7.576520 1.427346 12 6 0 4.727059 6.045541 2.830283 13 6 0 4.437394 7.514123 4.849481 14 6 0 2.941742 7.292270 5.172582 15 6 0 2.057497 8.057052 4.146137 16 6 0 1.276719 7.346031 3.235946 17 6 0 0.554442 8.056561 2.294871 18 6 0 0.537341 9.448212 2.270988 19 6 0 1.343636 10.155230 3.146614 20 6 0 2.095429 9.442813 4.036933 21 6 0 2.587097 7.820919 6.500033 22 6 0 2.230956 7.104865 7.620929 23 6 0 1.795348 5.502574 9.373658 24 6 0 1.660197 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083374 6.438391 12.146891 27 6 0 0.720656 6.909105 13.394987 28 6 0 0.549304 8.281627 13.593526 29 6 0 0.744383 9.176115 12.536727 30 6 0 1.106525 8.695390 11.293539 31 6 0 0.173841 8.771806 14.881146 32 1 0 5.052057 8.090982 0.489000 33 1 0 4.635078 5.108513 3.351008 34 1 0 1.258580 6.267402 3.203878 35 1 0 -0.148979 9.934282 1.583847 36 1 0 2.595203 8.894972 6.619389 37 1 0 1.646574 4.628498 9.985835 38 1 0 1.216285 5.374981 12.012055 39 1 0 0.571023 6.221918 14.214359 40 1 0 0.611075 10.236054 12.695263 41 1 0 1.258974 9.376331 10.469677 42 1 0 4.715619 8.544817 5.032920 43 1 0 5.023340 6.850340 5.481699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092165 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799903 4.446618 4.551622 0.965017 0.000000 6 N 6.823843 5.200266 5.438993 4.154134 4.670009 7 N 6.485192 5.219803 3.473198 4.011158 4.631507 8 N 5.304185 5.311832 3.617959 2.865251 3.618371 9 N 2.598218 7.655180 4.714030 4.189964 4.253676 10 N 9.320898 14.625784 11.546013 11.681501 11.607760 11 C 7.236969 5.126593 4.672519 4.576506 5.108066 12 C 5.570765 5.288712 4.851397 3.002207 3.660250 13 C 4.248640 5.769822 2.963643 2.344076 3.190929 14 C 3.317241 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040965 2.343182 3.623920 2.777718 2.479169 17 C 6.330095 1.348810 4.079622 4.160377 3.809748 18 C 7.062345 2.369872 3.618818 5.045753 4.812635 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670651 4.151784 2.852438 2.983367 23 C 1.677543 8.414803 6.560970 4.408220 4.360301 24 C 2.557209 8.556295 6.030204 4.879667 4.868672 25 C 3.983338 9.783427 7.036879 6.335878 6.299928 26 C 4.663358 10.850008 8.385139 7.272696 7.202939 27 C 6.038857 12.026257 9.400729 8.610457 8.532526 28 C 6.743325 12.238418 9.259363 9.102746 9.041784 29 C 6.300863 11.310129 8.062337 8.381073 8.348381 30 C 4.997409 10.055095 6.859808 7.001899 6.985818 31 C 8.165396 13.547281 10.504460 10.525737 10.456953 32 H 8.269822 5.376442 5.224827 5.589613 6.057145 33 H 5.028011 5.671923 5.465522 2.679739 3.332825 34 H 4.752028 2.554217 4.517359 2.435546 1.977691 35 H 8.057360 2.576267 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408501 9.185840 7.625047 5.178569 5.086248 38 H 4.370053 10.876723 8.763098 7.110868 7.027061 39 H 6.720561 12.875754 10.421630 9.388149 9.293724 40 H 7.134582 11.670627 8.200213 9.014036 8.993460 41 H 4.953980 9.391410 5.925813 6.578386 6.593982 42 H 4.884256 6.213842 2.329951 3.293160 4.059226 43 H 3.905511 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521344 14.280697 13.506871 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784116 14.312978 13 C 3.585190 2.425727 1.439029 4.671433 12.095545 14 C 4.258233 3.349684 2.454887 3.765974 11.340363 15 C 4.259091 3.189732 2.854643 4.635808 12.033009 16 C 4.138299 3.715539 3.436152 5.578199 12.897501 17 C 4.757050 4.279704 4.388905 6.619108 13.693669 18 C 5.456943 4.463539 4.867932 6.859400 13.674170 19 C 5.526805 4.016908 4.465651 6.151644 12.901856 20 C 4.936433 3.326754 3.467503 5.038742 12.098822 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838279 1.340324 8.877945 23 C 8.455293 7.935658 6.809332 2.298158 7.752019 24 C 8.845348 7.970603 6.993622 1.333216 6.837680 25 C 10.265279 9.271429 8.354737 2.431134 5.370337 26 C 11.273393 10.441019 9.440608 3.704972 4.818494 27 C 12.587600 11.656252 10.704696 4.844015 3.498975 28 C 12.977468 11.827708 10.998589 5.044045 2.586975 29 C 12.119039 10.814817 10.088294 4.204652 3.500519 30 C 10.751222 9.498047 8.739861 2.823616 4.818354 31 C 14.379805 13.175460 12.379177 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226648 2.126159 6.603870 14.047847 34 H 3.986475 4.119159 3.586335 5.784289 13.122796 35 H 6.247903 5.345053 5.864299 7.791804 14.362489 36 H 6.181411 4.673198 4.143822 2.546045 9.701611 37 H 9.188635 8.839950 7.658298 3.329761 7.685715 38 H 11.132386 10.508044 9.416623 4.059979 5.615695 39 H 13.392336 12.562973 11.561341 5.803265 3.480441 40 H 12.604992 11.152421 10.535493 4.841789 3.482104 41 H 10.143368 8.746062 8.096178 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748969 11.939045 43 H 4.000195 3.234113 2.078038 4.614618 11.875706 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248745 3.198133 1.546153 0.000000 15 C 3.982601 3.592242 2.540350 1.555754 0.000000 16 C 4.080958 3.709539 3.552691 2.554554 1.394135 17 C 4.484295 4.662788 4.679486 3.816354 2.384609 18 C 4.846720 5.426298 5.059619 4.341483 2.786105 19 C 4.738305 5.332650 4.409824 3.854222 2.431254 20 C 4.279610 4.463512 3.140841 2.575030 1.390575 21 C 5.592008 4.604179 2.498408 1.472198 2.424265 22 C 6.771680 5.504815 3.566060 2.556314 3.607067 23 C 8.789602 7.190654 5.612033 4.708107 5.824179 24 C 8.969955 7.610527 5.671272 4.773334 5.745738 25 C 10.326186 9.035972 6.991598 6.140969 7.019841 26 C 11.444791 10.011491 8.103014 7.267986 8.220769 27 C 12.703132 11.331813 9.338408 8.525725 9.415209 28 C 12.949284 11.760150 9.600241 8.809931 9.569652 29 C 11.978215 10.948847 8.688745 7.912514 8.566129 30 C 10.639334 9.578970 7.349555 6.542391 7.238590 31 C 14.318978 13.167673 10.972418 10.203260 10.922429 32 H 1.077318 3.125869 4.441213 5.198780 4.726859 33 H 3.142801 1.075935 2.841031 3.309730 3.996253 34 H 4.281670 3.495589 3.790407 2.785532 2.174619 35 H 5.599711 6.360162 6.128325 5.423265 3.867540 36 H 5.842638 5.198210 2.903961 2.186777 2.666123 37 H 9.628329 7.918290 6.519021 5.651596 6.784240 38 H 11.430566 9.852924 8.139652 7.309691 8.353072 39 H 13.576589 12.120269 10.213695 9.408491 10.341490 40 H 12.356084 11.481269 9.143627 8.407651 8.940232 41 H 9.922853 9.026744 6.719879 5.935843 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494085 5.664214 6.081240 5.487400 4.281285 23 C 6.429527 7.627052 8.221835 7.786356 6.640495 24 C 6.543462 7.632146 7.996565 7.391333 6.289052 25 C 7.848104 8.849331 9.095722 8.427532 7.403939 26 C 8.959136 9.998027 10.338792 9.741027 8.707596 27 C 10.183625 11.160505 11.411574 10.768221 9.791979 28 C 10.425159 11.300898 11.382483 10.643276 9.750248 29 C 9.494056 10.304615 10.271431 9.460021 8.610630 30 C 8.171569 9.038193 9.071777 8.280081 7.361719 31 C 11.783881 12.612325 12.633516 11.873564 11.033572 32 H 4.727985 4.846741 5.039863 5.007636 4.812164 33 H 4.037115 5.143735 6.065549 6.028659 5.070155 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947822 4.854801 4.842464 3.900620 2.686817 37 H 7.285792 8.490895 9.164000 8.798379 7.666064 38 H 8.994930 10.102107 10.580196 10.072887 8.995706 39 H 11.058353 12.059867 12.371508 11.771272 10.783227 40 H 9.913324 10.626455 10.454264 9.577049 8.820387 41 H 7.513274 8.310572 8.230700 7.364856 6.487239 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455527 5.537602 4.960285 3.745630 2.413882 30 C 5.092592 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678730 4.211372 32 H 6.502421 7.732752 9.810360 9.939827 11.272997 33 H 4.633328 5.291262 6.670207 7.267163 8.716184 34 H 3.878532 4.599696 6.240134 6.583223 7.950668 35 H 6.010100 7.079270 9.170693 8.914636 9.955206 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184184 4.827426 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936744 6.178772 5.902660 4.610815 3.394535 41 H 4.465567 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051878 5.870075 7.065292 43 H 2.813237 3.526825 5.232948 5.433399 6.755135 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664640 13.857840 12.840611 11.518272 33 H 9.578660 10.929151 11.474815 10.773129 9.402136 34 H 8.946363 10.225452 10.606836 9.789131 8.447536 35 H 11.194545 12.223379 12.142951 11.015375 9.868600 36 H 6.234877 7.305226 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260678 9.410603 9.524255 8.513305 7.227972 43 H 7.753567 9.007589 9.373757 8.572754 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894434 4.154526 0.000000 34 H 11.991968 5.008640 3.572872 0.000000 35 H 13.351918 5.625587 7.021262 4.248734 0.000000 36 H 8.610156 6.653135 5.401914 4.511807 5.828155 37 H 6.580275 10.666582 7.292633 6.987953 10.097958 38 H 4.566924 12.444702 9.315196 8.853372 11.462927 39 H 2.665387 14.558796 11.651979 11.032022 13.184456 40 H 2.667073 13.164973 11.392953 10.308048 11.141468 41 H 4.583015 10.754232 8.960346 7.902992 9.013968 42 H 10.847434 4.578905 3.826682 4.525830 6.122993 43 H 10.749849 5.144615 2.779308 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585787 2.201807 0.000000 39 H 8.302174 4.645020 2.446183 0.000000 40 H 6.530812 6.313314 4.946017 4.292149 0.000000 41 H 4.103892 4.788137 4.288538 4.944314 2.472272 42 H 2.671265 7.020538 8.426240 10.337909 8.855454 43 H 3.372047 6.051972 7.701681 9.822290 9.108602 41 42 43 41 H 0.000000 42 H 6.496009 0.000000 43 H 6.740252 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828575158 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476657494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3436 1156. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001114 -0.000000145 -0.000000551 2 9 -0.000001811 0.000002687 0.000000619 3 9 0.000000829 -0.000000099 0.000000288 4 8 -0.000001492 0.000000043 -0.000000581 5 1 -0.000001752 0.000000664 -0.000000307 6 7 -0.000002275 -0.000000298 -0.000001284 7 7 -0.000001013 -0.000000585 -0.000000615 8 7 -0.000001169 -0.000000806 -0.000001011 9 7 0.000000672 -0.000000216 0.000000042 10 7 0.000003728 -0.000000763 0.000001050 11 6 -0.000001730 -0.000000374 -0.000000886 12 6 -0.000002353 -0.000000460 -0.000000915 13 6 -0.000000693 -0.000000865 -0.000000578 14 6 -0.000000825 -0.000000027 -0.000000210 15 6 -0.000000486 0.000000626 0.000000178 16 6 -0.000001256 0.000001426 0.000000164 17 6 -0.000001125 0.000002174 0.000000654 18 6 -0.000000326 0.000001945 0.000000911 19 6 0.000000342 0.000001404 0.000000833 20 6 0.000000359 0.000000805 0.000000549 21 6 0.000000071 -0.000000205 -0.000000257 22 6 -0.000000032 -0.000000303 -0.000000078 23 6 -0.000000471 -0.000000417 -0.000000477 24 6 0.000000354 -0.000000371 0.000000096 25 6 0.000001140 -0.000000384 0.000000166 26 6 0.000000903 -0.000000605 0.000000081 27 6 0.000001571 -0.000000564 0.000000299 28 6 0.000002492 -0.000000671 0.000000595 29 6 0.000002638 -0.000000508 0.000000890 30 6 0.000002006 -0.000000436 0.000000555 31 6 0.000003088 -0.000000684 0.000000900 32 1 -0.000001644 -0.000000219 -0.000000785 33 1 -0.000002601 -0.000000658 -0.000001337 34 1 -0.000001953 0.000001417 -0.000000045 35 1 -0.000000239 0.000002666 0.000001258 36 1 0.000000679 -0.000000160 0.000000208 37 1 -0.000000837 -0.000000436 -0.000000516 38 1 0.000000249 -0.000000666 -0.000000256 39 1 0.000001416 -0.000000781 0.000000164 40 1 0.000003346 -0.000000438 0.000001094 41 1 0.000002148 -0.000000288 0.000000691 42 1 0.000000011 -0.000001054 -0.000000556 43 1 -0.000000846 -0.000001372 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003728 RMS 0.000001151 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 0.000000037 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 87 DE= 3.18D-12 DEPred=-9.71D-12 R=-3.28D-01 Trust test=-3.28D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00089 0.00342 0.00519 0.00616 0.00964 Eigenvalues --- 0.01177 0.01335 0.01520 0.01630 0.01843 Eigenvalues --- 0.01878 0.01904 0.02012 0.02103 0.02120 Eigenvalues --- 0.02134 0.02153 0.02184 0.02190 0.02225 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02299 Eigenvalues --- 0.02353 0.02468 0.02483 0.02505 0.02582 Eigenvalues --- 0.02723 0.03614 0.04713 0.05347 0.05524 Eigenvalues --- 0.05760 0.06439 0.06556 0.07304 0.07439 Eigenvalues --- 0.07959 0.08347 0.09137 0.11897 0.12774 Eigenvalues --- 0.14242 0.15777 0.15882 0.15962 0.15985 Eigenvalues --- 0.16004 0.16006 0.16019 0.16067 0.16123 Eigenvalues --- 0.16152 0.16753 0.19904 0.21454 0.22089 Eigenvalues --- 0.22933 0.23008 0.23171 0.23697 0.23844 Eigenvalues --- 0.23949 0.24327 0.24755 0.24919 0.24976 Eigenvalues --- 0.25212 0.25721 0.25870 0.26205 0.26766 Eigenvalues --- 0.28693 0.29506 0.32952 0.33933 0.34784 Eigenvalues --- 0.34940 0.35432 0.35556 0.35771 0.35856 Eigenvalues --- 0.35881 0.35925 0.35955 0.36166 0.36343 Eigenvalues --- 0.36449 0.36552 0.36909 0.38370 0.40941 Eigenvalues --- 0.41262 0.41512 0.42640 0.42871 0.42990 Eigenvalues --- 0.43820 0.44965 0.45946 0.46309 0.46396 Eigenvalues --- 0.47012 0.47251 0.47538 0.47703 0.50348 Eigenvalues --- 0.50464 0.52214 0.52292 0.52596 0.53446 Eigenvalues --- 0.53866 0.55043 0.56112 0.57696 0.57922 Eigenvalues --- 0.60900 0.67209 1.28873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.26854152D-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= 8.91308127D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 -0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 -0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08790 0.00000 0.00000 0.00005 0.00005 -3.08785 D80 0.05476 0.00000 0.00000 0.00004 0.00004 0.05481 D81 0.06410 0.00000 0.00000 0.00005 0.00005 0.06415 D82 -3.07643 0.00000 0.00000 0.00005 0.00005 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.313325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233564 5.343779 7.762169 2 9 0 -0.194405 7.364160 1.412213 3 9 0 2.991349 10.101033 4.849274 4 8 0 2.755382 5.899211 5.089570 5 1 0 1.812182 5.708053 5.018229 6 7 0 4.877957 6.224324 1.533475 7 7 0 4.822030 8.232273 2.564656 8 7 0 4.703350 7.230561 3.463966 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131161 9.169923 15.925980 11 6 0 4.927770 7.576509 1.427354 12 6 0 4.727051 6.045531 2.830289 13 6 0 4.437387 7.514114 4.849487 14 6 0 2.941732 7.292269 5.172581 15 6 0 2.057496 8.057056 4.146132 16 6 0 1.276720 7.346041 3.235936 17 6 0 0.554450 8.056577 2.294859 18 6 0 0.537356 9.448228 2.270979 19 6 0 1.343650 10.155240 3.146610 20 6 0 2.095436 9.442818 4.036930 21 6 0 2.587087 7.820919 6.500031 22 6 0 2.230944 7.104865 7.620927 23 6 0 1.795332 5.502575 9.373655 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323853 11.084019 26 6 0 1.083425 6.438394 12.146903 27 6 0 0.720712 6.909107 13.395002 28 6 0 0.549312 8.281625 13.593530 29 6 0 0.744338 9.176109 12.536719 30 6 0 1.106476 8.695386 11.293529 31 6 0 0.173855 8.771803 14.881152 32 1 0 5.052085 8.090970 0.489010 33 1 0 4.635058 5.108503 3.351014 34 1 0 1.258574 6.267412 3.203866 35 1 0 -0.148958 9.934304 1.583835 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646552 4.628500 9.985831 38 1 0 1.216377 5.374988 12.012076 39 1 0 0.571120 6.221922 14.214383 40 1 0 0.610992 10.236045 12.695247 41 1 0 1.258884 9.376324 10.469657 42 1 0 4.715616 8.544806 5.032927 43 1 0 5.023326 6.850329 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092173 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200268 5.438997 4.154135 4.670013 7 N 6.485190 5.219806 3.473203 4.011160 4.631511 8 N 5.304181 5.311831 3.617961 2.865251 3.618372 9 N 2.598219 7.655190 4.714029 4.189964 4.253678 10 N 9.320896 14.625806 11.546014 11.681501 11.607763 11 C 7.236968 5.126598 4.672525 4.576508 5.108072 12 C 5.570760 5.288710 4.851398 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479172 17 C 6.330101 1.348810 4.079622 4.160378 3.809751 18 C 7.062350 2.369872 3.618818 5.045753 4.812637 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670658 4.151783 2.852438 2.983368 23 C 1.677543 8.414816 6.560969 4.408220 4.360303 24 C 2.557208 8.556308 6.030203 4.879667 4.868674 25 C 3.983338 9.783443 7.036878 6.335878 6.299931 26 C 4.663357 10.850045 8.385136 7.272696 7.202950 27 C 6.038856 12.026294 9.400726 8.610457 8.532536 28 C 6.743324 12.238437 9.259364 9.102746 9.041787 29 C 6.300862 11.310129 8.062341 8.381073 8.348377 30 C 4.997409 10.055091 6.859812 7.001899 6.985812 31 C 8.165394 13.547302 10.504461 10.525737 10.456956 32 H 8.269822 5.376450 5.224834 5.589616 6.057152 33 H 5.028004 5.671918 5.465521 2.679735 3.332821 34 H 4.752035 2.554217 4.517358 2.435547 1.977695 35 H 8.057365 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408502 9.185853 7.625046 5.178570 5.086250 38 H 4.370052 10.876774 8.763091 7.110867 7.027077 39 H 6.720560 12.875803 10.421626 9.388150 9.293737 40 H 7.134582 11.670614 8.200220 9.014036 8.993451 41 H 4.953979 9.391387 5.925820 6.578386 6.593969 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905505 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204863 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033018 16 C 4.138301 3.715542 3.436151 5.578206 12.897515 17 C 4.757054 4.279708 4.388905 6.619117 13.693687 18 C 5.456948 4.463544 4.867933 6.859408 13.674188 19 C 5.526810 4.016914 4.465652 6.151649 12.901869 20 C 4.936437 3.326759 3.467504 5.038745 12.098831 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809327 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273383 10.441007 9.440592 3.704971 4.818495 27 C 12.587591 11.656242 10.704682 4.844014 3.498975 28 C 12.977465 11.827706 10.998583 5.044045 2.586975 29 C 12.119043 10.814824 10.088298 4.204654 3.500518 30 C 10.751226 9.498054 8.739867 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047838 34 H 3.986477 4.119161 3.586334 5.784296 13.122809 35 H 6.247909 5.345058 5.864300 7.791813 14.362511 36 H 6.181413 4.673201 4.143822 2.546044 9.701612 37 H 9.188632 8.839948 7.658294 3.329761 7.685711 38 H 11.132368 10.508023 9.416597 4.059976 5.615696 39 H 13.392322 12.562957 11.561321 5.803264 3.480441 40 H 12.605000 11.152435 10.535505 4.841791 3.482103 41 H 10.143380 8.746079 8.096194 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816354 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190648 5.612027 4.708107 5.824183 24 C 8.969954 7.610521 5.671266 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019847 26 C 11.444782 10.011476 8.102995 7.267984 8.220780 27 C 12.703124 11.331799 9.338391 8.525723 9.415221 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978222 10.948849 8.688750 7.912517 8.566131 30 C 10.639341 9.578973 7.349561 6.542393 7.238590 31 C 14.318978 13.167667 10.972411 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495586 3.790407 2.785532 2.174619 35 H 5.599719 6.360163 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903960 2.186777 2.666124 37 H 9.628327 7.918285 6.519016 5.651596 6.784244 38 H 11.430550 9.852901 8.139622 7.309686 8.353086 39 H 13.576576 12.120250 10.213670 9.408488 10.341505 40 H 12.356096 11.481277 9.143640 8.407655 8.940231 41 H 9.922868 9.026755 6.719898 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270905 2.989840 22 C 4.494091 5.664220 6.081245 5.487403 4.281287 23 C 6.429536 7.627062 8.221843 7.786361 6.640498 24 C 6.543472 7.632157 7.996575 7.391340 6.289056 25 C 7.848115 8.849344 9.095734 8.427540 7.403944 26 C 8.959159 9.998056 10.338819 9.741045 8.707605 27 C 10.183647 11.160534 11.411601 10.768239 9.791990 28 C 10.425171 11.300914 11.382499 10.643287 9.750255 29 C 9.494058 10.304616 10.271431 9.460022 8.610633 30 C 8.171568 9.038190 9.071774 8.280080 7.361720 31 C 11.783894 12.612343 12.633533 11.873576 11.033580 32 H 4.727992 4.846750 5.039875 5.007648 4.812173 33 H 4.037110 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285801 8.490905 9.164008 8.798385 7.666067 38 H 8.994961 10.102147 10.580233 10.072909 8.995717 39 H 11.058382 12.059905 12.371544 11.771296 10.783240 40 H 9.913318 10.626446 10.454255 9.577045 8.820387 41 H 7.513261 8.310553 8.230681 7.364844 6.487235 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272998 33 H 4.633324 5.291256 6.670199 7.267155 8.716175 34 H 3.878534 4.599702 6.240143 6.583233 7.950679 35 H 6.010101 7.079275 9.170703 8.914647 9.955220 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184178 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065285 43 H 2.813235 3.526818 5.232938 5.433388 6.755124 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425287 13.664634 13.857842 12.840619 11.518281 33 H 9.578642 10.929135 11.474806 10.773129 9.402137 34 H 8.946387 10.225474 10.606848 9.789131 8.447534 35 H 11.194578 12.223412 12.142969 11.015375 9.868596 36 H 6.234874 7.305223 7.293867 6.206409 4.909553 37 H 2.874554 4.204854 5.250214 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260657 9.410583 9.524248 8.513312 7.227981 43 H 7.753538 9.007562 9.373744 8.572758 7.247290 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008645 3.572866 0.000000 35 H 13.351938 5.625600 7.021260 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511809 5.828155 37 H 6.580271 10.666582 7.292625 6.987963 10.097968 38 H 4.566925 12.444688 9.315170 8.853404 11.462971 39 H 2.665387 14.558787 11.651957 11.032052 13.184500 40 H 2.667073 13.164987 11.392958 10.308041 11.141456 41 H 4.583015 10.754247 8.960354 7.902978 9.013945 42 H 10.847427 4.578904 3.826683 4.525829 6.122991 43 H 10.749837 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530819 6.313310 4.946017 4.292149 0.000000 41 H 4.103901 4.788133 4.288538 4.944314 2.472272 42 H 2.671265 7.020533 8.426206 10.337881 8.855471 43 H 3.372047 6.051963 7.701636 9.822253 9.108617 41 42 43 41 H 0.000000 42 H 6.496034 0.000000 43 H 6.740276 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825798808 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473881204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000044 0.000024 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3202 1101. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1926 1809. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 3 cycles NFock= 3 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 -0.000001052 -0.000000323 -0.000000601 2 9 -0.000001796 0.000002733 0.000000704 3 9 0.000000943 0.000000045 0.000000399 4 8 -0.000001527 0.000000086 -0.000000581 5 1 -0.000001747 0.000000655 -0.000000340 6 7 -0.000002505 -0.000000357 -0.000001118 7 7 -0.000000930 -0.000000532 -0.000000647 8 7 -0.000001289 -0.000000667 -0.000000828 9 7 0.000000603 -0.000000289 0.000000213 10 7 0.000003695 -0.000000771 0.000001033 11 6 -0.000001673 -0.000000402 -0.000000826 12 6 -0.000002116 -0.000000587 -0.000001223 13 6 -0.000000651 -0.000000881 -0.000000783 14 6 -0.000000631 -0.000000105 -0.000000413 15 6 -0.000000554 0.000000722 0.000000192 16 6 -0.000001318 0.000001330 0.000000181 17 6 -0.000001121 0.000002105 0.000000572 18 6 -0.000000221 0.000002222 0.000001024 19 6 0.000000335 0.000001067 0.000000805 20 6 0.000000098 0.000000864 0.000000325 21 6 0.000000017 -0.000000101 -0.000000093 22 6 -0.000000133 -0.000000237 -0.000000034 23 6 -0.000000511 -0.000000336 -0.000000306 24 6 0.000000464 -0.000000347 -0.000000099 25 6 0.000001106 -0.000000481 0.000000208 26 6 0.000000901 -0.000000580 0.000000033 27 6 0.000001574 -0.000000788 0.000000238 28 6 0.000002456 -0.000000620 0.000000629 29 6 0.000002703 -0.000000425 0.000000716 30 6 0.000002020 -0.000000414 0.000000567 31 6 0.000003105 -0.000000625 0.000001071 32 1 -0.000001665 -0.000000207 -0.000000756 33 1 -0.000002561 -0.000000646 -0.000001338 34 1 -0.000001914 0.000001408 -0.000000037 35 1 -0.000000207 0.000002616 0.000001282 36 1 0.000000694 -0.000000140 0.000000177 37 1 -0.000000830 -0.000000413 -0.000000561 38 1 0.000000209 -0.000000623 -0.000000224 39 1 0.000001392 -0.000000775 0.000000181 40 1 0.000003356 -0.000000417 0.000001119 41 1 0.000002170 -0.000000305 0.000000713 42 1 -0.000000006 -0.000001070 -0.000000540 43 1 -0.000000884 -0.000001389 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000040 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 88 DE= 4.55D-13 DEPred=-5.31D-12 R=-8.56D-02 Trust test=-8.56D-02 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00320 0.00511 0.00615 0.00967 Eigenvalues --- 0.01177 0.01333 0.01525 0.01629 0.01843 Eigenvalues --- 0.01884 0.01917 0.02007 0.02107 0.02121 Eigenvalues --- 0.02133 0.02157 0.02184 0.02189 0.02225 Eigenvalues --- 0.02229 0.02236 0.02254 0.02259 0.02299 Eigenvalues --- 0.02364 0.02470 0.02481 0.02505 0.02638 Eigenvalues --- 0.02728 0.03616 0.04724 0.05325 0.05532 Eigenvalues --- 0.05756 0.06432 0.06514 0.07294 0.07432 Eigenvalues --- 0.07960 0.08350 0.09143 0.11978 0.12787 Eigenvalues --- 0.14326 0.15784 0.15871 0.15961 0.15989 Eigenvalues --- 0.16004 0.16008 0.16019 0.16068 0.16118 Eigenvalues --- 0.16153 0.16758 0.19878 0.21530 0.22099 Eigenvalues --- 0.22961 0.23008 0.23174 0.23666 0.23835 Eigenvalues --- 0.23953 0.24310 0.24763 0.24919 0.24981 Eigenvalues --- 0.25206 0.25732 0.25868 0.26209 0.26772 Eigenvalues --- 0.28707 0.29522 0.32939 0.34005 0.34783 Eigenvalues --- 0.34942 0.35382 0.35552 0.35772 0.35854 Eigenvalues --- 0.35881 0.35927 0.35956 0.36173 0.36342 Eigenvalues --- 0.36449 0.36556 0.36923 0.38418 0.40961 Eigenvalues --- 0.41276 0.41646 0.42628 0.42912 0.42996 Eigenvalues --- 0.43725 0.44960 0.46065 0.46282 0.46426 Eigenvalues --- 0.47028 0.47236 0.47536 0.47734 0.50327 Eigenvalues --- 0.50470 0.52145 0.52306 0.52605 0.53482 Eigenvalues --- 0.53868 0.54957 0.56005 0.57703 0.57796 Eigenvalues --- 0.60908 0.67213 1.28891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.13901704D-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: 0.35043 0.64957 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 0.00000 3.17010 R3 2.54888 -0.00000 -0.00000 0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 -0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 -0.00000 0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49019 -0.00000 -0.00000 0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48889 0.00000 -0.00000 0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 -0.00000 0.00000 2.53984 R12 2.71937 -0.00000 -0.00000 0.00000 -0.00000 2.71937 R13 2.53285 0.00000 -0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 -0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92181 0.00000 -0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 -0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 -0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 0.00000 -0.00000 0.00000 0.00000 2.03950 R27 2.63042 -0.00000 0.00000 -0.00000 0.00000 2.63042 R28 2.61623 -0.00000 -0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 -0.00000 0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 -0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 -0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 -0.00000 0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 -0.00000 0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 0.00000 2.77337 R36 2.64016 0.00000 -0.00000 0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 0.00000 2.64203 R38 2.61226 0.00000 -0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 -0.00000 0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 -0.00000 0.00000 2.64061 R41 2.04054 0.00000 -0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 -0.00000 0.00000 2.64223 R43 2.69855 0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 -0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 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0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 -0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 -0.00000 0.00000 1.01783 D45 0.10489 -0.00000 -0.00000 0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 -0.00000 0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 -0.00000 0.00000 -0.00000 -1.94531 D48 1.20631 -0.00000 -0.00000 0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 -0.00000 0.00000 -0.00000 2.24378 D50 -0.88778 -0.00000 -0.00000 0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 -0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 -0.00000 0.00000 -0.02855 D54 3.05219 0.00000 -0.00000 0.00000 -0.00000 3.05219 D55 0.04036 0.00000 -0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 -0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 -0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 -0.00000 0.00000 0.00000 0.07878 D59 3.13608 0.00000 0.00000 -0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 -0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 -0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 -0.00000 -0.00000 0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 -0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 -0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 -0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 -0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 -0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 -0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 -0.00000 0.00000 0.01698 D75 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 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-0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 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=-1.082546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233577 5.343779 7.762171 2 9 0 -0.194412 7.364146 1.412224 3 9 0 2.991345 10.101034 4.849271 4 8 0 2.755393 5.899210 5.089572 5 1 0 1.812194 5.708049 5.018233 6 7 0 4.877957 6.224332 1.533470 7 7 0 4.822024 8.232280 2.564652 8 7 0 4.703352 7.230568 3.463963 9 7 0 1.900429 7.716657 8.766761 10 7 0 -0.131172 9.169926 15.925975 11 6 0 4.927763 7.576516 1.427349 12 6 0 4.727056 6.045538 2.830286 13 6 0 4.437391 7.514120 4.849483 14 6 0 2.941738 7.292269 5.172581 15 6 0 2.057496 8.057053 4.146134 16 6 0 1.276719 7.346034 3.235942 17 6 0 0.554444 8.056566 2.294866 18 6 0 0.537345 9.448217 2.270985 19 6 0 1.343640 10.155233 3.146613 20 6 0 2.095431 9.442814 4.036932 21 6 0 2.587093 7.820919 6.500031 22 6 0 2.230952 7.104865 7.620928 23 6 0 1.795342 5.502574 9.373657 24 6 0 1.660193 6.847936 9.749144 25 6 0 1.278788 7.323853 11.084019 26 6 0 1.083391 6.438392 12.146895 27 6 0 0.720675 6.909106 13.394992 28 6 0 0.549307 8.281626 13.593528 29 6 0 0.744368 9.176113 12.536724 30 6 0 1.106509 8.695388 11.293536 31 6 0 0.173847 8.771805 14.881148 32 1 0 5.052071 8.090978 0.489004 33 1 0 4.635070 5.108510 3.351010 34 1 0 1.258577 6.267405 3.203873 35 1 0 -0.148974 9.934290 1.583844 36 1 0 2.595199 8.894971 6.619388 37 1 0 1.646566 4.628499 9.985833 38 1 0 1.216316 5.374983 12.012062 39 1 0 0.571057 6.221919 14.214367 40 1 0 0.611047 10.236051 12.695258 41 1 0 1.258944 9.376329 10.469670 42 1 0 4.715618 8.544813 5.032923 43 1 0 5.023335 6.850336 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799903 4.446620 4.551622 0.965017 0.000000 6 N 6.823843 5.200269 5.438994 4.154135 4.670012 7 N 6.485191 5.219806 3.473199 4.011159 4.631509 8 N 5.304183 5.311833 3.617959 2.865251 3.618372 9 N 2.598218 7.655184 4.714030 4.189964 4.253676 10 N 9.320897 14.625793 11.546014 11.681501 11.607761 11 C 7.236969 5.126598 4.672521 4.576507 5.108070 12 C 5.570763 5.288712 4.851396 3.002206 3.660250 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354641 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479171 17 C 6.330097 1.348810 4.079622 4.160378 3.809750 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670654 4.151784 2.852439 2.983367 23 C 1.677543 8.414808 6.560970 4.408220 4.360301 24 C 2.557209 8.556300 6.030204 4.879667 4.868672 25 C 3.983338 9.783433 7.036879 6.335878 6.299929 26 C 4.663357 10.850021 8.385138 7.272696 7.202942 27 C 6.038857 12.026271 9.400728 8.610457 8.532529 28 C 6.743324 12.238425 9.259363 9.102746 9.041784 29 C 6.300863 11.310130 8.062339 8.381073 8.348379 30 C 4.997409 10.055094 6.859810 7.001899 6.985815 31 C 8.165395 13.547289 10.504461 10.525737 10.456954 32 H 8.269823 5.376449 5.224830 5.589615 6.057150 33 H 5.028008 5.671921 5.465521 2.679737 3.332823 34 H 4.752031 2.554217 4.517359 2.435547 1.977694 35 H 8.057361 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185845 7.625047 5.178569 5.086248 38 H 4.370052 10.876741 8.763096 7.110867 7.027065 39 H 6.720560 12.875772 10.421629 9.388149 9.293728 40 H 7.134582 11.670623 8.200216 9.014037 8.993457 41 H 4.953980 9.391403 5.925816 6.578387 6.593977 42 H 4.884254 6.213842 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258235 3.349685 2.454887 3.765974 11.340364 15 C 4.259093 3.189734 2.854643 4.635810 12.033013 16 C 4.138301 3.715542 3.436152 5.578202 12.897506 17 C 4.757054 4.279708 4.388906 6.619111 13.693676 18 C 5.456948 4.463543 4.867934 6.859402 13.674176 19 C 5.526808 4.016912 4.465652 6.151645 12.901860 20 C 4.936436 3.326757 3.467504 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838277 1.340324 8.877945 23 C 8.455293 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265278 9.271428 8.354735 2.431134 5.370337 26 C 11.273390 10.441015 9.440602 3.704972 4.818495 27 C 12.587597 11.656248 10.704691 4.844015 3.498975 28 C 12.977467 11.827707 10.998586 5.044045 2.586975 29 C 12.119041 10.814819 10.088295 4.204653 3.500519 30 C 10.751224 9.498049 8.739862 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047843 34 H 3.986478 4.119161 3.586335 5.784292 13.122801 35 H 6.247908 5.345058 5.864301 7.791806 14.362496 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658296 3.329761 7.685714 38 H 11.132379 10.508036 9.416613 4.059978 5.615695 39 H 13.392331 12.562967 11.561334 5.803265 3.480441 40 H 12.604995 11.152425 10.535497 4.841790 3.482104 41 H 10.143372 8.746068 8.096183 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939042 43 H 4.000195 3.234112 2.078038 4.614614 11.875700 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709538 3.552692 2.554555 1.394135 17 C 4.484300 4.662789 4.679487 3.816355 2.384609 18 C 4.846726 5.426299 5.059619 4.341483 2.786106 19 C 4.738310 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463511 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789602 7.190651 5.612030 4.708107 5.824181 24 C 8.969955 7.610525 5.671269 4.773333 5.745740 25 C 10.326186 9.035970 6.991595 6.140968 7.019844 26 C 11.444788 10.011485 8.103007 7.267985 8.220773 27 C 12.703129 11.331808 9.338401 8.525724 9.415213 28 C 12.949284 11.760147 9.600238 8.809931 9.569655 29 C 11.978218 10.948847 8.688746 7.912515 8.566131 30 C 10.639337 9.578970 7.349557 6.542392 7.238591 31 C 14.318978 13.167670 10.972414 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309729 3.996250 34 H 4.281674 3.495588 3.790408 2.785532 2.174619 35 H 5.599718 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918288 6.519019 5.651596 6.784241 38 H 11.430560 9.852916 8.139641 7.309689 8.353077 39 H 13.576584 12.120262 10.213685 9.408489 10.341495 40 H 12.356088 11.481272 9.143631 8.407653 8.940232 41 H 9.922859 9.026748 6.719885 5.935845 6.508862 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664216 6.081241 5.487401 4.281285 23 C 6.429530 7.627056 8.221837 7.786357 6.640496 24 C 6.543466 7.632150 7.996568 7.391335 6.289053 25 C 7.848108 8.849336 9.095725 8.427534 7.403941 26 C 8.959144 9.998037 10.338801 9.741033 8.707599 27 C 10.183633 11.160515 11.411583 10.768227 9.791983 28 C 10.425164 11.300904 11.382488 10.643279 9.750250 29 C 9.494058 10.304616 10.271431 9.460021 8.610631 30 C 8.171569 9.038192 9.071776 8.280080 7.361720 31 C 11.783886 12.612332 12.633522 11.873568 11.033575 32 H 4.727991 4.846749 5.039872 5.007644 4.812169 33 H 4.037113 5.143733 6.065548 6.028658 5.070153 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686816 37 H 7.285796 8.490898 9.164002 8.798381 7.666065 38 H 8.994941 10.102121 10.580208 10.072894 8.995709 39 H 11.058364 12.059880 12.371520 11.771280 10.783231 40 H 9.913323 10.626453 10.454261 9.577048 8.820387 41 H 7.513271 8.310566 8.230693 7.364851 6.487238 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810361 9.939827 11.272998 33 H 4.633326 5.291259 6.670204 7.267160 8.716180 34 H 3.878533 4.599699 6.240138 6.583227 7.950672 35 H 6.010100 7.079271 9.170696 8.914639 9.955210 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870072 7.065288 43 H 2.813236 3.526822 5.232944 5.433394 6.755130 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664638 13.857841 12.840614 11.518276 33 H 9.578653 10.929145 11.474811 10.773128 9.402136 34 H 8.946372 10.225460 10.606841 9.789132 8.447537 35 H 11.194555 12.223389 12.142957 11.015375 9.868598 36 H 6.234876 7.305225 7.293866 6.206406 4.909551 37 H 2.874555 4.204855 5.250217 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260670 9.410595 9.524251 8.513307 7.227974 43 H 7.753556 9.007579 9.373751 8.572754 7.247285 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991973 5.008645 3.572869 0.000000 35 H 13.351925 5.625597 7.021261 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666583 7.292630 6.987957 10.097961 38 H 4.566924 12.444697 9.315186 8.853383 11.462941 39 H 2.665387 14.558793 11.651970 11.032033 13.184470 40 H 2.667073 13.164978 11.392954 10.308047 11.141463 41 H 4.583015 10.754238 8.960348 7.902988 9.013959 42 H 10.847430 4.578904 3.826683 4.525830 6.122993 43 H 10.749844 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530815 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426227 10.337898 8.855459 43 H 3.372047 6.051968 7.701665 9.822276 9.108606 41 42 43 41 H 0.000000 42 H 6.496017 0.000000 43 H 6.740259 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827064554 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475146937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2830 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3370 2669. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001089 -0.000000219 -0.000000553 2 9 -0.000001823 0.000002700 0.000000648 3 9 0.000000815 -0.000000056 0.000000290 4 8 -0.000001587 0.000000074 -0.000000582 5 1 -0.000001678 0.000000665 -0.000000335 6 7 -0.000002455 -0.000000361 -0.000001144 7 7 -0.000000935 -0.000000542 -0.000000688 8 7 -0.000001261 -0.000000720 -0.000000869 9 7 0.000000647 -0.000000288 0.000000108 10 7 0.000003695 -0.000000752 0.000001089 11 6 -0.000001680 -0.000000342 -0.000000832 12 6 -0.000002171 -0.000000599 -0.000001144 13 6 -0.000000684 -0.000000859 -0.000000673 14 6 -0.000000735 -0.000000084 -0.000000289 15 6 -0.000000572 0.000000787 0.000000122 16 6 -0.000001258 0.000001416 0.000000222 17 6 -0.000001126 0.000002012 0.000000617 18 6 -0.000000329 0.000002031 0.000000898 19 6 0.000000448 0.000001442 0.000000922 20 6 0.000000299 0.000000704 0.000000519 21 6 0.000000011 -0.000000160 -0.000000054 22 6 -0.000000050 -0.000000196 -0.000000203 23 6 -0.000000495 -0.000000356 -0.000000380 24 6 0.000000412 -0.000000378 0.000000026 25 6 0.000001116 -0.000000459 0.000000199 26 6 0.000000918 -0.000000579 0.000000044 27 6 0.000001579 -0.000000658 0.000000282 28 6 0.000002456 -0.000000605 0.000000646 29 6 0.000002656 -0.000000488 0.000000817 30 6 0.000001990 -0.000000422 0.000000595 31 6 0.000003144 -0.000000704 0.000000860 32 1 -0.000001657 -0.000000214 -0.000000760 33 1 -0.000002571 -0.000000630 -0.000001343 34 1 -0.000001923 0.000001411 -0.000000038 35 1 -0.000000237 0.000002656 0.000001241 36 1 0.000000696 -0.000000204 0.000000175 37 1 -0.000000834 -0.000000416 -0.000000544 38 1 0.000000239 -0.000000638 -0.000000230 39 1 0.000001418 -0.000000773 0.000000166 40 1 0.000003343 -0.000000444 0.000001096 41 1 0.000002149 -0.000000295 0.000000693 42 1 -0.000000000 -0.000001087 -0.000000560 43 1 -0.000000875 -0.000001373 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001150 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 0.000000017 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 89 DE= -2.27D-12 DEPred=-1.08D-11 R= 2.10D-01 Trust test= 2.10D-01 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00089 0.00350 0.00521 0.00615 0.00958 Eigenvalues --- 0.01178 0.01336 0.01518 0.01630 0.01843 Eigenvalues --- 0.01872 0.01904 0.02016 0.02102 0.02120 Eigenvalues --- 0.02134 0.02149 0.02183 0.02190 0.02224 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02298 Eigenvalues --- 0.02350 0.02469 0.02483 0.02505 0.02588 Eigenvalues --- 0.02724 0.03613 0.04719 0.05349 0.05516 Eigenvalues --- 0.05741 0.06444 0.06555 0.07296 0.07436 Eigenvalues --- 0.07963 0.08347 0.09138 0.11893 0.12772 Eigenvalues --- 0.14170 0.15776 0.15879 0.15961 0.15982 Eigenvalues --- 0.16004 0.16007 0.16019 0.16065 0.16122 Eigenvalues --- 0.16153 0.16759 0.19912 0.21409 0.22083 Eigenvalues --- 0.22934 0.23008 0.23169 0.23696 0.23855 Eigenvalues --- 0.23937 0.24319 0.24760 0.24920 0.24976 Eigenvalues --- 0.25212 0.25728 0.25872 0.26205 0.26774 Eigenvalues --- 0.28684 0.29534 0.32944 0.33942 0.34772 Eigenvalues --- 0.34932 0.35431 0.35553 0.35771 0.35856 Eigenvalues --- 0.35881 0.35924 0.35954 0.36166 0.36344 Eigenvalues --- 0.36447 0.36557 0.36910 0.38340 0.40944 Eigenvalues --- 0.41254 0.41528 0.42574 0.42880 0.42987 Eigenvalues --- 0.43792 0.44955 0.45955 0.46303 0.46417 Eigenvalues --- 0.47018 0.47247 0.47538 0.47710 0.50378 Eigenvalues --- 0.50489 0.52133 0.52316 0.52601 0.53422 Eigenvalues --- 0.53887 0.55011 0.56153 0.57713 0.58016 Eigenvalues --- 0.60928 0.67180 1.28872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.27632367D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67606 0.32394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 -0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 -0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 -0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 -0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 -0.00000 0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 -0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 -0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 -0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 -0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 0.00000 2.61313 R26 2.03950 0.00000 -0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 -0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 -0.00000 0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 -0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 -0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 -0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 0.00000 2.04116 R40 2.64061 -0.00000 -0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 -0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 -0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 -0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 -0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 -0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 -0.00000 0.00000 -0.00000 1.95729 A9 2.01039 0.00000 -0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 -0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A16 1.87870 -0.00000 -0.00000 0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 -0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A20 1.92175 0.00000 -0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 -0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 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0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13935 -0.00000 -0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.788268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233574 5.343779 7.762171 2 9 0 -0.194411 7.364151 1.412221 3 9 0 2.991347 10.101034 4.849272 4 8 0 2.755390 5.899210 5.089572 5 1 0 1.812190 5.708050 5.018232 6 7 0 4.877956 6.224329 1.533472 7 7 0 4.822026 8.232278 2.564653 8 7 0 4.703351 7.230565 3.463963 9 7 0 1.900428 7.716658 8.766761 10 7 0 -0.131170 9.169925 15.925976 11 6 0 4.927764 7.576514 1.427351 12 6 0 4.727054 6.045535 2.830287 13 6 0 4.437390 7.514117 4.849484 14 6 0 2.941736 7.292269 5.172581 15 6 0 2.057497 8.057054 4.146134 16 6 0 1.276719 7.346037 3.235941 17 6 0 0.554446 8.056570 2.294865 18 6 0 0.537349 9.448221 2.270984 19 6 0 1.343644 10.155236 3.146612 20 6 0 2.095433 9.442815 4.036931 21 6 0 2.587091 7.820919 6.500031 22 6 0 2.230950 7.104865 7.620928 23 6 0 1.795340 5.502574 9.373657 24 6 0 1.660192 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083402 6.438393 12.146898 27 6 0 0.720687 6.909106 13.394995 28 6 0 0.549308 8.281626 13.593528 29 6 0 0.744358 9.176112 12.536722 30 6 0 1.106498 8.695387 11.293533 31 6 0 0.173849 8.771804 14.881149 32 1 0 5.052074 8.090975 0.489006 33 1 0 4.635067 5.108507 3.351011 34 1 0 1.258576 6.267408 3.203871 35 1 0 -0.148969 9.934295 1.583842 36 1 0 2.595199 8.894971 6.619388 37 1 0 1.646562 4.628499 9.985833 38 1 0 1.216336 5.374985 12.012066 39 1 0 0.571077 6.221920 14.214372 40 1 0 0.611029 10.236049 12.695254 41 1 0 1.258924 9.376327 10.469666 42 1 0 4.715618 8.544811 5.032924 43 1 0 5.023332 6.850334 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092170 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799903 4.446620 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154135 4.670013 7 N 6.485191 5.219806 3.473200 4.011159 4.631510 8 N 5.304182 5.311832 3.617959 2.865251 3.618372 9 N 2.598219 7.655185 4.714030 4.189964 4.253676 10 N 9.320897 14.625795 11.546014 11.681501 11.607761 11 C 7.236968 5.126598 4.672522 4.576507 5.108071 12 C 5.570762 5.288712 4.851397 3.002206 3.660250 13 C 4.248637 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354641 2.456302 2.517648 16 C 5.040969 2.343182 3.623920 2.777719 2.479171 17 C 6.330098 1.348810 4.079622 4.160378 3.809750 18 C 7.062348 2.369872 3.618818 5.045753 4.812637 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540631 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670655 4.151784 2.852439 2.983367 23 C 1.677543 8.414810 6.560969 4.408220 4.360302 24 C 2.557209 8.556302 6.030204 4.879667 4.868672 25 C 3.983338 9.783435 7.036879 6.335878 6.299929 26 C 4.663357 10.850028 8.385138 7.272696 7.202944 27 C 6.038856 12.026277 9.400728 8.610457 8.532531 28 C 6.743324 12.238428 9.259364 9.102746 9.041785 29 C 6.300863 11.310128 8.062340 8.381073 8.348378 30 C 4.997409 10.055092 6.859811 7.001899 6.985814 31 C 8.165395 13.547292 10.504461 10.525737 10.456954 32 H 8.269822 5.376449 5.224831 5.589615 6.057150 33 H 5.028007 5.671921 5.465521 2.679737 3.332823 34 H 4.752032 2.554217 4.517359 2.435547 1.977694 35 H 8.057362 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185847 7.625047 5.178569 5.086248 38 H 4.370052 10.876751 8.763094 7.110867 7.027069 39 H 6.720560 12.875781 10.421628 9.388150 9.293730 40 H 7.134582 11.670619 8.200218 9.014036 8.993454 41 H 4.953980 9.391397 5.925817 6.578386 6.593974 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905507 6.636983 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506867 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312974 13 C 3.585191 2.425727 1.439029 4.671430 12.095541 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259093 3.189735 2.854643 4.635810 12.033014 16 C 4.138301 3.715542 3.436152 5.578203 12.897508 17 C 4.757054 4.279708 4.388906 6.619113 13.693678 18 C 5.456948 4.463543 4.867934 6.859404 13.674179 19 C 5.526808 4.016912 4.465652 6.151646 12.901862 20 C 4.936436 3.326757 3.467504 5.038744 12.098827 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935656 6.809329 2.298158 7.752018 24 C 8.845346 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431134 5.370337 26 C 11.273388 10.441012 9.440599 3.704972 4.818495 27 C 12.587595 11.656246 10.704688 4.844015 3.498975 28 C 12.977466 11.827707 10.998586 5.044045 2.586975 29 C 12.119042 10.814821 10.088296 4.204653 3.500519 30 C 10.751225 9.498051 8.739864 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603866 14.047842 34 H 3.986478 4.119161 3.586335 5.784293 13.122803 35 H 6.247908 5.345058 5.864301 7.791808 14.362499 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658295 3.329761 7.685713 38 H 11.132376 10.508032 9.416608 4.059978 5.615695 39 H 13.392328 12.562964 11.561330 5.803265 3.480441 40 H 12.604997 11.152429 10.535500 4.841790 3.482104 41 H 10.143375 8.746072 8.096187 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939041 43 H 4.000195 3.234112 2.078038 4.614613 11.875698 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982605 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709538 3.552691 2.554555 1.394135 17 C 4.484300 4.662789 4.679486 3.816355 2.384609 18 C 4.846726 5.426299 5.059619 4.341483 2.786105 19 C 4.738311 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190650 5.612029 4.708107 5.824181 24 C 8.969955 7.610524 5.671268 4.773333 5.745740 25 C 10.326186 9.035969 6.991594 6.140968 7.019845 26 C 11.444786 10.011482 8.103003 7.267985 8.220775 27 C 12.703128 11.331805 9.338398 8.525724 9.415215 28 C 12.949283 11.760146 9.600237 8.809931 9.569656 29 C 11.978219 10.948848 8.688748 7.912516 8.566130 30 C 10.639338 9.578971 7.349558 6.542392 7.238590 31 C 14.318978 13.167669 10.972414 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309728 3.996250 34 H 4.281674 3.495588 3.790407 2.785532 2.174619 35 H 5.599718 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651596 6.784242 38 H 11.430557 9.852911 8.139635 7.309688 8.353080 39 H 13.576582 12.120259 10.213681 9.408489 10.341498 40 H 12.356090 11.481274 9.143634 8.407653 8.940231 41 H 9.922862 9.026750 6.719889 5.935845 6.508860 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494089 5.664217 6.081242 5.487401 4.281286 23 C 6.429532 7.627058 8.221839 7.786358 6.640497 24 C 6.543467 7.632152 7.996570 7.391336 6.289054 25 C 7.848110 8.849338 9.095728 8.427536 7.403942 26 C 8.959148 9.998042 10.338806 9.741036 8.707601 27 C 10.183637 11.160520 11.411588 10.768231 9.791985 28 C 10.425165 11.300906 11.382491 10.643281 9.750252 29 C 9.494057 10.304615 10.271430 9.460021 8.610631 30 C 8.171568 9.038190 9.071774 8.280080 7.361719 31 C 11.783888 12.612334 12.633525 11.873570 11.033576 32 H 4.727991 4.846749 5.039872 5.007644 4.812170 33 H 4.037113 5.143733 6.065548 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686817 37 H 7.285797 8.490900 9.164004 8.798382 7.666065 38 H 8.994947 10.102129 10.580216 10.072899 8.995712 39 H 11.058369 12.059887 12.371527 11.771285 10.783234 40 H 9.913320 10.626449 10.454258 9.577046 8.820387 41 H 7.513267 8.310561 8.230688 7.364848 6.487237 42 H 4.061063 5.005067 5.089440 4.185911 2.943430 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716508 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810360 9.939827 11.272998 33 H 4.633326 5.291258 6.670202 7.267158 8.716179 34 H 3.878533 4.599700 6.240139 6.583229 7.950674 35 H 6.010100 7.079272 9.170698 8.914641 9.955213 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902659 4.610815 3.394535 41 H 4.465571 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865848 6.051875 5.870071 7.065287 43 H 2.813236 3.526821 5.232943 5.433393 6.755129 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444858 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840616 11.518277 33 H 9.578650 10.929142 11.474810 10.773129 9.402136 34 H 8.946376 10.225464 10.606843 9.789131 8.447535 35 H 11.194562 12.223396 12.142960 11.015374 9.868597 36 H 6.234875 7.305224 7.293867 6.206407 4.909551 37 H 2.874555 4.204855 5.250216 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260666 9.410592 9.524251 8.513309 7.227977 43 H 7.753551 9.007574 9.373750 8.572756 7.247287 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991975 5.008645 3.572869 0.000000 35 H 13.351928 5.625598 7.021261 4.248734 0.000000 36 H 8.610157 6.653138 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292628 6.987958 10.097963 38 H 4.566924 12.444694 9.315181 8.853389 11.462950 39 H 2.665387 14.558791 11.651966 11.032038 13.184479 40 H 2.667073 13.164981 11.392955 10.308044 11.141460 41 H 4.583015 10.754241 8.960350 7.902984 9.013954 42 H 10.847430 4.578904 3.826683 4.525830 6.122992 43 H 10.749842 5.144614 2.779310 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585783 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103897 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426221 10.337893 8.855463 43 H 3.372047 6.051967 7.701656 9.822269 9.108611 41 42 43 41 H 0.000000 42 H 6.496023 0.000000 43 H 6.740265 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826794637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474877021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2540. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2332 1508. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 2 cycles NFock= 2 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 -0.000001095 -0.000000199 -0.000000498 2 9 -0.000001840 0.000002690 0.000000630 3 9 0.000000751 -0.000000098 0.000000233 4 8 -0.000001604 0.000000069 -0.000000579 5 1 -0.000001654 0.000000671 -0.000000333 6 7 -0.000002458 -0.000000355 -0.000001123 7 7 -0.000000937 -0.000000520 -0.000000736 8 7 -0.000001257 -0.000000729 -0.000000846 9 7 0.000000635 -0.000000301 0.000000139 10 7 0.000003697 -0.000000757 0.000001072 11 6 -0.000001684 -0.000000340 -0.000000815 12 6 -0.000002164 -0.000000628 -0.000001184 13 6 -0.000000691 -0.000000851 -0.000000636 14 6 -0.000000753 -0.000000099 -0.000000287 15 6 -0.000000576 0.000000825 0.000000114 16 6 -0.000001234 0.000001422 0.000000248 17 6 -0.000001140 0.000001932 0.000000609 18 6 -0.000000382 0.000001969 0.000000842 19 6 0.000000499 0.000001660 0.000000974 20 6 0.000000398 0.000000629 0.000000618 21 6 0.000000003 -0.000000145 -0.000000027 22 6 -0.000000032 -0.000000217 -0.000000273 23 6 -0.000000493 -0.000000317 -0.000000415 24 6 0.000000395 -0.000000409 0.000000068 25 6 0.000001124 -0.000000469 0.000000186 26 6 0.000000919 -0.000000552 -0.000000020 27 6 0.000001571 -0.000000740 0.000000259 28 6 0.000002466 -0.000000615 0.000000606 29 6 0.000002686 -0.000000439 0.000000760 30 6 0.000002012 -0.000000464 0.000000592 31 6 0.000003114 -0.000000661 0.000000978 32 1 -0.000001660 -0.000000216 -0.000000756 33 1 -0.000002569 -0.000000623 -0.000001341 34 1 -0.000001925 0.000001412 -0.000000044 35 1 -0.000000254 0.000002673 0.000001225 36 1 0.000000697 -0.000000222 0.000000171 37 1 -0.000000825 -0.000000397 -0.000000557 38 1 0.000000214 -0.000000630 -0.000000226 39 1 0.000001392 -0.000000775 0.000000177 40 1 0.000003360 -0.000000434 0.000001113 41 1 0.000002167 -0.000000289 0.000000709 42 1 0.000000001 -0.000001090 -0.000000564 43 1 -0.000000874 -0.000001373 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000035 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 90 DE= 2.27D-12 DEPred=-1.79D-12 R=-1.27D+00 Trust test=-1.27D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00082 0.00324 0.00504 0.00611 0.00971 Eigenvalues --- 0.01173 0.01333 0.01525 0.01631 0.01843 Eigenvalues --- 0.01884 0.01908 0.02008 0.02106 0.02121 Eigenvalues --- 0.02133 0.02156 0.02184 0.02189 0.02226 Eigenvalues --- 0.02229 0.02237 0.02254 0.02259 0.02299 Eigenvalues --- 0.02364 0.02469 0.02483 0.02505 0.02632 Eigenvalues --- 0.02732 0.03616 0.04727 0.05341 0.05528 Eigenvalues --- 0.05811 0.06431 0.06519 0.07305 0.07487 Eigenvalues --- 0.07962 0.08351 0.09150 0.11956 0.12790 Eigenvalues --- 0.14380 0.15790 0.15893 0.15960 0.15991 Eigenvalues --- 0.16004 0.16011 0.16019 0.16071 0.16125 Eigenvalues --- 0.16154 0.16768 0.19848 0.21499 0.22090 Eigenvalues --- 0.22935 0.23007 0.23187 0.23688 0.23853 Eigenvalues --- 0.23930 0.24330 0.24775 0.24928 0.24988 Eigenvalues --- 0.25217 0.25740 0.25874 0.26217 0.26787 Eigenvalues --- 0.28692 0.29591 0.32960 0.34064 0.34782 Eigenvalues --- 0.34929 0.35453 0.35548 0.35775 0.35854 Eigenvalues --- 0.35880 0.35927 0.35954 0.36168 0.36342 Eigenvalues --- 0.36448 0.36567 0.36931 0.38214 0.40954 Eigenvalues --- 0.41270 0.41602 0.42668 0.42935 0.42995 Eigenvalues --- 0.43774 0.44937 0.45923 0.46290 0.46419 Eigenvalues --- 0.47017 0.47246 0.47531 0.47697 0.50420 Eigenvalues --- 0.50545 0.52271 0.52423 0.52613 0.53463 Eigenvalues --- 0.53886 0.54996 0.56273 0.57734 0.58161 Eigenvalues --- 0.60960 0.67266 1.28875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.22638305D-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= 8.17294609D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07940 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 -0.00000 0.00000 0.00001 0.00001 -2.84920 D6 -0.76900 -0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00001 0.00001 -3.04075 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00001 -0.00001 3.03159 D19 -0.11287 -0.00000 0.00000 -0.00001 -0.00001 -0.11288 D20 1.75915 -0.00000 0.00000 -0.00001 -0.00001 1.75914 D21 -0.34843 -0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24445 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 0.00000 0.00000 -0.00000 -0.00000 0.83855 D26 0.00799 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0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10488 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00001 0.00001 0.08639 D72 -3.11472 -0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D78 -0.00115 -0.00000 0.00000 -0.00001 -0.00001 -0.00115 D79 -3.08787 -0.00000 0.00000 -0.00008 -0.00008 -3.08795 D80 0.05479 -0.00000 0.00000 -0.00008 -0.00008 0.05471 D81 0.06413 -0.00000 0.00000 -0.00008 -0.00008 0.06404 D82 -3.07640 -0.00000 0.00000 -0.00008 -0.00008 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.249172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233606 5.343780 7.762177 2 9 0 -0.194424 7.364111 1.412247 3 9 0 2.991331 10.101036 4.849267 4 8 0 2.755420 5.899211 5.089577 5 1 0 1.812222 5.708041 5.018239 6 7 0 4.877951 6.224348 1.533462 7 7 0 4.822004 8.232297 2.564640 8 7 0 4.703356 7.230585 3.463954 9 7 0 1.900439 7.716657 8.766763 10 7 0 -0.131197 9.169931 15.925965 11 6 0 4.927738 7.576533 1.427338 12 6 0 4.727070 6.045554 2.830279 13 6 0 4.437401 7.514135 4.849476 14 6 0 2.941752 7.292272 5.172583 15 6 0 2.057496 8.057046 4.146141 16 6 0 1.276719 7.346017 3.235956 17 6 0 0.554433 8.056540 2.294882 18 6 0 0.537323 9.448191 2.270996 19 6 0 1.343617 10.155217 3.146617 20 6 0 2.095418 9.442807 4.036934 21 6 0 2.587107 7.820920 6.500034 22 6 0 2.230969 7.104866 7.620931 23 6 0 1.795363 5.502574 9.373661 24 6 0 1.660204 6.847936 9.749145 25 6 0 1.278792 7.323852 11.084018 26 6 0 1.083312 6.438386 12.146875 27 6 0 0.720589 6.909102 13.394970 28 6 0 0.549297 8.281629 13.593523 29 6 0 0.744441 9.176121 12.536739 30 6 0 1.106587 8.695395 11.293553 31 6 0 0.173830 8.771809 14.881141 32 1 0 5.052028 8.090994 0.488990 33 1 0 4.635104 5.108525 3.351006 34 1 0 1.258587 6.267388 3.203889 35 1 0 -0.149004 9.934255 1.583857 36 1 0 2.595208 8.894973 6.619389 37 1 0 1.646597 4.628497 9.985838 38 1 0 1.216173 5.374972 12.012028 39 1 0 0.570905 6.221910 14.214329 40 1 0 0.611179 10.236064 12.695286 41 1 0 1.259085 9.376340 10.469702 42 1 0 4.715619 8.544831 5.032914 43 1 0 5.023354 6.850357 5.481692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092156 0.000000 3 F 5.629448 5.427052 0.000000 4 O 2.779134 4.936625 4.215299 0.000000 5 H 2.799902 4.446614 4.551622 0.965017 0.000000 6 N 6.823845 5.200264 5.438990 4.154132 4.670004 7 N 6.485193 5.219800 3.473193 4.011156 4.631501 8 N 5.304189 5.311834 3.617957 2.865251 3.618369 9 N 2.598218 7.655171 4.714031 4.189964 4.253675 10 N 9.320899 14.625764 11.546012 11.681501 11.607758 11 C 7.236969 5.126587 4.672514 4.576502 5.108059 12 C 5.570769 5.288715 4.851396 3.002208 3.660249 13 C 4.248645 5.769823 2.963643 2.344076 3.190928 14 C 3.317241 4.897028 2.827747 1.407916 1.951780 15 C 4.524217 3.609083 2.354641 2.456302 2.517645 16 C 5.040959 2.343182 3.623920 2.777718 2.479165 17 C 6.330087 1.348810 4.079622 4.160377 3.809745 18 C 7.062339 2.369872 3.618818 5.045752 4.812633 19 C 6.726470 3.628206 2.370003 4.886908 4.847673 20 C 5.540627 4.056271 1.376885 3.755094 3.871903 21 C 2.802533 5.816456 2.843829 2.389704 2.694518 22 C 1.766743 6.670644 4.151785 2.852438 2.983367 23 C 1.677544 8.414790 6.560971 4.408220 4.360299 24 C 2.557209 8.556281 6.030205 4.879667 4.868670 25 C 3.983338 9.783411 7.036879 6.335878 6.299927 26 C 4.663358 10.849968 8.385143 7.272695 7.202928 27 C 6.038858 12.026218 9.400731 8.610456 8.532516 28 C 6.743326 12.238400 9.259362 9.102746 9.041783 29 C 6.300864 11.310135 8.062333 8.381073 8.348388 30 C 4.997410 10.055105 6.859804 7.001900 6.985827 31 C 8.165397 13.547262 10.504459 10.525737 10.456952 32 H 8.269821 5.376432 5.224821 5.589609 6.057136 33 H 5.028019 5.671931 5.465523 2.679744 3.332829 34 H 4.752021 2.554217 4.517359 2.435546 1.977687 35 H 8.057353 2.576267 4.533478 6.083366 5.788115 36 H 3.748025 6.102452 2.178265 3.367578 3.651478 37 H 2.408500 9.185826 7.625048 5.178568 5.086245 38 H 4.370054 10.876663 8.763106 7.110867 7.027040 39 H 6.720561 12.875700 10.421635 9.388148 9.293708 40 H 7.134583 11.670650 8.200206 9.014037 8.993473 41 H 4.953981 9.391445 5.925805 6.578388 6.594000 42 H 4.884260 6.213844 2.329951 3.293160 4.059225 43 H 3.905519 6.636982 3.885356 2.490373 3.439628 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017673 0.000000 10 N 15.521346 14.280699 13.506875 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940487 15.438327 12 C 1.317751 2.204864 1.344026 6.784119 14.312983 13 C 3.585190 2.425727 1.439029 4.671437 12.095551 14 C 4.258231 3.349681 2.454887 3.765974 11.340363 15 C 4.259089 3.189728 2.854644 4.635804 12.033002 16 C 4.138297 3.715536 3.436153 5.578192 12.897489 17 C 4.757047 4.279699 4.388906 6.619100 13.693654 18 C 5.456939 4.463532 4.867932 6.859393 13.674155 19 C 5.526801 4.016902 4.465650 6.151639 12.901845 20 C 4.936430 3.326748 3.467502 5.038739 12.098816 21 C 5.697706 4.544373 3.747638 2.370747 9.902382 22 C 6.696201 5.792292 4.838281 1.340324 8.877945 23 C 8.455296 7.935661 6.809338 2.298158 7.752021 24 C 8.845350 7.970605 6.993627 1.333216 6.837681 25 C 10.265281 9.271431 8.354742 2.431134 5.370337 26 C 11.273404 10.441032 9.440625 3.704973 4.818495 27 C 12.587610 11.656264 10.704712 4.844016 3.498975 28 C 12.977470 11.827709 10.998594 5.044045 2.586975 29 C 12.119034 10.814808 10.088287 4.204650 3.500519 30 C 10.751216 9.498037 8.739853 2.823614 4.818354 31 C 14.379807 13.175462 12.379181 6.440508 1.158965 32 H 2.146065 2.093131 3.116454 8.865335 16.319624 33 H 2.146509 3.226648 2.126159 6.603875 14.047855 34 H 3.986474 4.119157 3.586337 5.784282 13.122784 35 H 6.247898 5.345047 5.864299 7.791796 14.362471 36 H 6.181409 4.673195 4.143820 2.546045 9.701610 37 H 9.188637 8.839952 7.658303 3.329761 7.685719 38 H 11.132403 10.508067 9.416651 4.059982 5.615694 39 H 13.392350 12.562991 11.561364 5.803266 3.480441 40 H 12.604981 11.152404 10.535479 4.841787 3.482104 41 H 10.143355 8.746041 8.096158 2.462902 5.634385 42 H 4.202042 2.490255 2.046712 4.748973 11.939051 43 H 4.000195 3.234114 2.078037 4.614625 11.875717 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248742 3.198134 1.546153 0.000000 15 C 3.982596 3.592244 2.540350 1.555754 0.000000 16 C 4.080953 3.709542 3.552692 2.554554 1.394135 17 C 4.484288 4.662791 4.679487 3.816354 2.384609 18 C 4.846712 5.426299 5.059619 4.341483 2.786105 19 C 4.738297 5.332651 4.409824 3.854222 2.431254 20 C 4.279604 4.463512 3.140841 2.575030 1.390575 21 C 5.592006 4.604180 2.498409 1.472198 2.424264 22 C 6.771679 5.504817 3.566063 2.556314 3.607063 23 C 8.789604 7.190659 5.612040 4.708108 5.824174 24 C 8.969956 7.610532 5.671279 4.773334 5.745733 25 C 10.326187 9.035977 6.991605 6.140969 7.019836 26 C 11.444800 10.011506 8.103035 7.267989 8.220756 27 C 12.703140 11.331827 9.338427 8.525727 9.415197 28 C 12.949284 11.760155 9.600247 8.809931 9.569646 29 C 11.978207 10.948843 8.688738 7.912512 8.566130 30 C 10.639326 9.578965 7.349546 6.542389 7.238592 31 C 14.318979 13.167678 10.972424 10.203260 10.922422 32 H 1.077318 3.125869 4.441213 5.198775 4.726851 33 H 3.142801 1.075935 2.841031 3.309734 3.996258 34 H 4.281666 3.495593 3.790408 2.785532 2.174619 35 H 5.599703 6.360163 6.128325 5.423265 3.867539 36 H 5.842635 5.198210 2.903959 2.186777 2.666124 37 H 9.628329 7.918294 6.519026 5.651596 6.784235 38 H 11.430584 9.852949 8.139685 7.309697 8.353055 39 H 13.576602 12.120289 10.213721 9.408493 10.341474 40 H 12.356069 11.481259 9.143610 8.407648 8.940237 41 H 9.922836 9.026730 6.719855 5.935839 6.508873 42 H 3.739355 3.331384 1.083231 2.176010 2.844278 43 H 4.119984 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398481 1.384452 0.000000 20 C 2.389218 2.707603 2.355042 1.365796 0.000000 21 C 3.549205 4.676600 4.973368 4.270904 2.989839 22 C 4.494080 5.664208 6.081234 5.487397 4.281282 23 C 6.429518 7.627041 8.221825 7.786350 6.640491 24 C 6.543453 7.632135 7.996555 7.391327 6.289048 25 C 7.848094 8.849319 9.095710 8.427524 7.403934 26 C 8.959111 9.997994 10.338762 9.741007 8.707585 27 C 10.183601 11.160473 11.411544 10.768201 9.791968 28 C 10.425148 11.300883 11.382469 10.643266 9.750242 29 C 9.494059 10.304620 10.271435 9.460023 8.610630 30 C 8.171575 9.038201 9.071785 8.280086 7.361720 31 C 11.783869 12.612310 12.633501 11.873553 11.033565 32 H 4.727977 4.846731 5.039851 5.007625 4.812156 33 H 4.037123 5.143741 6.065553 6.028662 5.070158 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361032 36 H 3.947822 4.854802 4.842465 3.900621 2.686818 37 H 7.285782 8.490883 9.163990 8.798373 7.666060 38 H 8.994894 10.102060 10.580153 10.072859 8.995692 39 H 11.058321 12.059824 12.371467 11.771246 10.783213 40 H 9.913337 10.626474 10.454282 9.577060 8.820390 41 H 7.513296 8.310601 8.230728 7.364875 6.487248 42 H 4.061065 5.005069 5.089441 4.185912 2.943432 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516045 2.218351 1.403301 0.000000 25 C 4.792878 3.598273 2.551318 1.467603 0.000000 26 C 6.004965 4.716511 3.012221 2.499928 1.397113 27 C 7.201072 5.971523 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204139 4.250745 2.783363 29 C 6.455524 5.537601 4.960287 3.745630 2.413882 30 C 5.092589 4.157183 3.788734 2.470788 1.398102 31 C 8.773314 7.727947 6.606784 5.678730 4.211373 32 H 6.502417 7.732749 9.810360 9.939826 11.272996 33 H 4.633331 5.291267 6.670216 7.267170 8.716191 34 H 3.878531 4.599691 6.240124 6.583214 7.950658 35 H 6.010099 7.079264 9.170682 8.914625 9.955193 36 H 1.080695 2.083325 4.442312 3.854863 4.912666 37 H 4.819434 3.473712 1.077451 2.232065 2.933636 38 H 6.184189 4.827429 2.704205 2.736316 2.159458 39 H 8.132173 6.856261 5.044681 4.638571 3.393261 40 H 6.936740 6.178770 5.902662 4.610815 3.394535 41 H 4.465562 3.770895 4.061399 2.659498 2.142540 42 H 2.684596 3.865854 6.051885 5.870081 7.065298 43 H 2.813239 3.526830 5.232959 5.433409 6.755146 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413045 2.784922 2.402423 1.381216 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425300 13.664645 13.857839 12.840602 11.518263 33 H 9.578677 10.929168 11.474823 10.773128 9.402134 34 H 8.946337 10.225427 10.606825 9.789135 8.447543 35 H 11.194509 12.223343 12.142935 11.015381 9.868610 36 H 6.234881 7.305229 7.293866 6.206401 4.909545 37 H 2.874556 4.204858 5.250222 5.291679 4.305971 38 H 1.080133 2.124073 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385327 2.139529 1.079662 42 H 8.260702 9.410624 9.524261 8.513294 7.227959 43 H 7.753599 9.007618 9.373767 8.572745 7.247272 31 32 33 34 35 31 C 0.000000 32 H 15.211651 0.000000 33 H 12.894442 4.154526 0.000000 34 H 11.991957 5.008634 3.572881 0.000000 35 H 13.351901 5.625574 7.021267 4.248733 0.000000 36 H 8.610156 6.653130 5.401916 4.511807 5.828155 37 H 6.580279 10.666581 7.292640 6.987942 10.097947 38 H 4.566924 12.444716 9.315223 8.853333 11.462876 39 H 2.665387 14.558807 11.652001 11.031988 13.184407 40 H 2.667073 13.164958 11.392945 10.308062 11.141491 41 H 4.583015 10.754215 8.960334 7.903014 9.014002 42 H 10.847440 4.578906 3.826682 4.525832 6.122994 43 H 10.749860 5.144616 2.779306 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585795 2.201803 0.000000 39 H 8.302179 4.645020 2.446182 0.000000 40 H 6.530805 6.313320 4.946017 4.292149 0.000000 41 H 4.103882 4.788142 4.288538 4.944314 2.472272 42 H 2.671263 7.020543 8.426278 10.337940 8.855430 43 H 3.372047 6.051981 7.701732 9.822331 9.108580 41 42 43 41 H 0.000000 42 H 6.495976 0.000000 43 H 6.740219 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355784 0.0584257 0.0556270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0831628404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0479710674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000077 -0.000043 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2404 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1755 1258. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001140 -0.000000122 -0.000000573 2 9 -0.000001785 0.000002693 0.000000607 3 9 0.000000839 -0.000000146 0.000000285 4 8 -0.000001429 0.000000004 -0.000000586 5 1 -0.000001820 0.000000653 -0.000000278 6 7 -0.000002090 -0.000000256 -0.000001417 7 7 -0.000001093 -0.000000658 -0.000000550 8 7 -0.000001113 -0.000000893 -0.000001114 9 7 0.000000697 -0.000000123 -0.000000079 10 7 0.000003752 -0.000000766 0.000001030 11 6 -0.000001764 -0.000000387 -0.000000937 12 6 -0.000002527 -0.000000302 -0.000000730 13 6 -0.000000713 -0.000000867 -0.000000482 14 6 -0.000000855 0.000000063 -0.000000128 15 6 -0.000000439 0.000000462 0.000000197 16 6 -0.000001245 0.000001446 0.000000123 17 6 -0.000001134 0.000002334 0.000000668 18 6 -0.000000294 0.000001920 0.000000957 19 6 0.000000205 0.000001274 0.000000691 20 6 0.000000433 0.000000936 0.000000611 21 6 0.000000133 -0.000000271 -0.000000464 22 6 -0.000000023 -0.000000356 0.000000097 23 6 -0.000000426 -0.000000490 -0.000000578 24 6 0.000000327 -0.000000373 0.000000173 25 6 0.000001147 -0.000000293 0.000000133 26 6 0.000000886 -0.000000649 0.000000150 27 6 0.000001560 -0.000000426 0.000000345 28 6 0.000002517 -0.000000717 0.000000583 29 6 0.000002608 -0.000000554 0.000000994 30 6 0.000002008 -0.000000430 0.000000524 31 6 0.000003069 -0.000000710 0.000000835 32 1 -0.000001630 -0.000000228 -0.000000811 33 1 -0.000002642 -0.000000684 -0.000001324 34 1 -0.000001976 0.000001430 -0.000000045 35 1 -0.000000227 0.000002664 0.000001285 36 1 0.000000658 -0.000000114 0.000000230 37 1 -0.000000859 -0.000000472 -0.000000489 38 1 0.000000268 -0.000000691 -0.000000271 39 1 0.000001429 -0.000000782 0.000000153 40 1 0.000003340 -0.000000441 0.000001082 41 1 0.000002136 -0.000000283 0.000000681 42 1 0.000000030 -0.000001026 -0.000000554 43 1 -0.000000816 -0.000001368 -0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003752 RMS 0.000001156 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 0.000000075 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 91 DE= 3.18D-12 DEPred=-1.25D-11 R=-2.55D-01 Trust test=-2.55D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00074 0.00350 0.00516 0.00614 0.00963 Eigenvalues --- 0.01177 0.01335 0.01517 0.01631 0.01843 Eigenvalues --- 0.01876 0.01904 0.02016 0.02103 0.02120 Eigenvalues --- 0.02134 0.02152 0.02184 0.02190 0.02225 Eigenvalues --- 0.02229 0.02234 0.02254 0.02259 0.02300 Eigenvalues --- 0.02358 0.02470 0.02483 0.02505 0.02606 Eigenvalues --- 0.02726 0.03612 0.04719 0.05347 0.05524 Eigenvalues --- 0.05759 0.06449 0.06562 0.07306 0.07432 Eigenvalues --- 0.07960 0.08346 0.09140 0.11884 0.12777 Eigenvalues --- 0.14119 0.15775 0.15873 0.15962 0.15982 Eigenvalues --- 0.16005 0.16008 0.16019 0.16065 0.16123 Eigenvalues --- 0.16153 0.16760 0.19937 0.21413 0.22087 Eigenvalues --- 0.22926 0.23007 0.23181 0.23704 0.23846 Eigenvalues --- 0.23936 0.24322 0.24766 0.24912 0.24975 Eigenvalues --- 0.25226 0.25704 0.25869 0.26211 0.26786 Eigenvalues --- 0.28703 0.29546 0.32950 0.33929 0.34791 Eigenvalues --- 0.34932 0.35434 0.35558 0.35770 0.35857 Eigenvalues --- 0.35880 0.35927 0.35954 0.36162 0.36345 Eigenvalues --- 0.36446 0.36563 0.36939 0.38327 0.40921 Eigenvalues --- 0.41289 0.41538 0.42545 0.42880 0.42990 Eigenvalues --- 0.43797 0.44930 0.45931 0.46306 0.46408 Eigenvalues --- 0.47019 0.47256 0.47540 0.47704 0.50405 Eigenvalues --- 0.50526 0.52095 0.52298 0.52594 0.53455 Eigenvalues --- 0.53915 0.55014 0.56184 0.57735 0.57976 Eigenvalues --- 0.60939 0.67314 1.28862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-5.54831501D-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: 0.39951 0.60049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 -0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 -0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 -0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 -0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 -0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R28 2.61623 -0.00000 -0.00000 0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 -0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 -0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 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-0.00385 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13935 -0.00000 -0.00000 0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.213670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233585 5.343780 7.762173 2 9 0 -0.194414 7.364135 1.412227 3 9 0 2.991338 10.101035 4.849270 4 8 0 2.755399 5.899211 5.089573 5 1 0 1.812201 5.708046 5.018235 6 7 0 4.877959 6.224336 1.533470 7 7 0 4.822020 8.232285 2.564650 8 7 0 4.703353 7.230573 3.463961 9 7 0 1.900430 7.716658 8.766761 10 7 0 -0.131176 9.169927 15.925973 11 6 0 4.927760 7.576521 1.427348 12 6 0 4.727061 6.045543 2.830286 13 6 0 4.437392 7.514125 4.849482 14 6 0 2.941739 7.292270 5.172581 15 6 0 2.057495 8.057051 4.146135 16 6 0 1.276719 7.346029 3.235944 17 6 0 0.554441 8.056558 2.294868 18 6 0 0.537337 9.448209 2.270986 19 6 0 1.343631 10.155228 3.146613 20 6 0 2.095425 9.442812 4.036931 21 6 0 2.587094 7.820920 6.500032 22 6 0 2.230955 7.104865 7.620929 23 6 0 1.795349 5.502574 9.373658 24 6 0 1.660196 6.847936 9.749144 25 6 0 1.278790 7.323853 11.084019 26 6 0 1.083367 6.438390 12.146888 27 6 0 0.720650 6.909104 13.394985 28 6 0 0.549306 8.281627 13.593527 29 6 0 0.744393 9.176115 12.536729 30 6 0 1.106534 8.695390 11.293541 31 6 0 0.173844 8.771805 14.881147 32 1 0 5.052065 8.090982 0.489002 33 1 0 4.635079 5.108515 3.351011 34 1 0 1.258580 6.267400 3.203875 35 1 0 -0.148984 9.934279 1.583845 36 1 0 2.595198 8.894972 6.619388 37 1 0 1.646577 4.628498 9.985835 38 1 0 1.216272 5.374979 12.012050 39 1 0 0.571011 6.221916 14.214355 40 1 0 0.611090 10.236055 12.695268 41 1 0 1.258988 9.376333 10.469681 42 1 0 4.715615 8.544820 5.032921 43 1 0 5.023338 6.850344 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799902 4.446619 4.551622 0.965017 0.000000 6 N 6.823843 5.200271 5.438994 4.154135 4.670012 7 N 6.485191 5.219806 3.473199 4.011159 4.631509 8 N 5.304183 5.311833 3.617958 2.865251 3.618372 9 N 2.598218 7.655182 4.714030 4.189964 4.253675 10 N 9.320898 14.625789 11.546013 11.681501 11.607760 11 C 7.236969 5.126598 4.672521 4.576507 5.108070 12 C 5.570763 5.288714 4.851396 3.002206 3.660251 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951780 15 C 4.524221 3.609083 2.354640 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479171 17 C 6.330095 1.348810 4.079622 4.160378 3.809749 18 C 7.062345 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766742 6.670653 4.151783 2.852438 2.983366 23 C 1.677543 8.414805 6.560969 4.408220 4.360300 24 C 2.557209 8.556297 6.030204 4.879667 4.868671 25 C 3.983338 9.783430 7.036878 6.335878 6.299928 26 C 4.663358 10.850008 8.385139 7.272696 7.202937 27 C 6.038857 12.026258 9.400729 8.610456 8.532524 28 C 6.743325 12.238422 9.259363 9.102746 9.041784 29 C 6.300863 11.310136 8.062337 8.381073 8.348382 30 C 4.997410 10.055102 6.859808 7.001900 6.985819 31 C 8.165396 13.547286 10.504460 10.525737 10.456953 32 H 8.269822 5.376448 5.224829 5.589615 6.057149 33 H 5.028009 5.671924 5.465521 2.679738 3.332824 34 H 4.752029 2.554217 4.517358 2.435547 1.977694 35 H 8.057360 2.576268 4.533478 6.083366 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408501 9.185842 7.625047 5.178568 5.086246 38 H 4.370053 10.876720 8.763098 7.110866 7.027057 39 H 6.720561 12.875753 10.421630 9.388149 9.293721 40 H 7.134582 11.670637 8.200213 9.014037 8.993462 41 H 4.953980 9.391421 5.925812 6.578387 6.593985 42 H 4.884255 6.213842 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259094 3.189733 2.854643 4.635809 12.033011 16 C 4.138302 3.715541 3.436152 5.578201 12.897504 17 C 4.757055 4.279707 4.388906 6.619110 13.693673 18 C 5.456948 4.463542 4.867934 6.859401 13.674173 19 C 5.526809 4.016911 4.465652 6.151644 12.901858 20 C 4.936436 3.326756 3.467504 5.038742 12.098824 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455293 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354735 2.431134 5.370337 26 C 11.273393 10.441019 9.440607 3.704972 4.818495 27 C 12.587600 11.656252 10.704695 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119038 10.814815 10.088291 4.204652 3.500519 30 C 10.751221 9.498045 8.739858 2.823616 4.818354 31 C 14.379804 13.175459 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226648 2.126159 6.603867 14.047844 34 H 3.986479 4.119161 3.586336 5.784291 13.122799 35 H 6.247909 5.345057 5.864301 7.791805 14.362492 36 H 6.181412 4.673199 4.143821 2.546044 9.701610 37 H 9.188634 8.839949 7.658296 3.329761 7.685716 38 H 11.132385 10.508044 9.416623 4.059979 5.615695 39 H 13.392336 12.562973 11.561341 5.803265 3.480441 40 H 12.604990 11.152418 10.535490 4.841789 3.482104 41 H 10.143367 8.746059 8.096174 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748967 11.939042 43 H 4.000194 3.234112 2.078038 4.614615 11.875701 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709540 3.552692 2.554554 1.394135 17 C 4.484300 4.662790 4.679487 3.816354 2.384609 18 C 4.846726 5.426301 5.059619 4.341483 2.786105 19 C 4.738310 5.332652 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607067 23 C 8.789602 7.190652 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991596 6.140968 7.019843 26 C 11.444791 10.011489 8.103013 7.267986 8.220769 27 C 12.703132 11.331811 9.338407 8.525725 9.415209 28 C 12.949283 11.760147 9.600239 8.809931 9.569654 29 C 11.978215 10.948844 8.688741 7.912514 8.566132 30 C 10.639333 9.578967 7.349551 6.542391 7.238593 31 C 14.318978 13.167671 10.972415 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996252 34 H 4.281673 3.495590 3.790408 2.785532 2.174619 35 H 5.599718 6.360165 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918288 6.519019 5.651596 6.784240 38 H 11.430567 9.852923 8.139652 7.309691 8.353071 39 H 13.576589 12.120268 10.213694 9.408490 10.341490 40 H 12.356082 11.481266 9.143622 8.407651 8.940236 41 H 9.922852 9.026741 6.719873 5.935843 6.508867 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270903 2.989839 22 C 4.494087 5.664215 6.081240 5.487400 4.281285 23 C 6.429528 7.627054 8.221835 7.786356 6.640495 24 C 6.543464 7.632148 7.996566 7.391334 6.289052 25 C 7.848106 8.849333 9.095723 8.427533 7.403940 26 C 8.959136 9.998026 10.338791 9.741026 8.707595 27 C 10.183626 11.160505 11.411573 10.768220 9.791979 28 C 10.425162 11.300901 11.382485 10.643277 9.750249 29 C 9.494061 10.304621 10.271435 9.460023 8.610632 30 C 8.171574 9.038198 9.071781 8.280084 7.361721 31 C 11.783884 12.612329 12.633519 11.873565 11.033573 32 H 4.727990 4.846748 5.039871 5.007643 4.812168 33 H 4.037115 5.143735 6.065550 6.028659 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686817 37 H 7.285794 8.490896 9.164001 8.798379 7.666064 38 H 8.994928 10.102104 10.580193 10.072884 8.995705 39 H 11.058353 12.059865 12.371506 11.771271 10.783226 40 H 9.913330 10.626463 10.454271 9.577054 8.820390 41 H 7.513281 8.310581 8.230707 7.364861 6.487243 42 H 4.061063 5.005068 5.089440 4.185911 2.943430 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537602 4.960285 3.745630 2.413882 30 C 5.092592 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678730 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670205 7.267160 8.716181 34 H 3.878533 4.599698 6.240136 6.583226 7.950670 35 H 6.010099 7.079270 9.170693 8.914637 9.955207 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819434 3.473712 1.077452 2.232065 2.933634 38 H 6.184184 4.827426 2.704205 2.736314 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936744 6.178772 5.902660 4.610815 3.394535 41 H 4.465567 3.770898 4.061398 2.659498 2.142540 42 H 2.684595 3.865849 6.051877 5.870073 7.065289 43 H 2.813236 3.526822 5.232946 5.433396 6.755132 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425294 13.664640 13.857841 12.840611 11.518272 33 H 9.578658 10.929149 11.474812 10.773126 9.402133 34 H 8.946364 10.225452 10.606839 9.789136 8.447541 35 H 11.194544 12.223378 12.142953 11.015380 9.868605 36 H 6.234877 7.305226 7.293866 6.206404 4.909548 37 H 2.874555 4.204856 5.250218 5.291675 4.305967 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260678 9.410602 9.524252 8.513301 7.227967 43 H 7.753566 9.007588 9.373753 8.572747 7.247277 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894431 4.154526 0.000000 34 H 11.991971 5.008644 3.572872 0.000000 35 H 13.351921 5.625596 7.021263 4.248734 0.000000 36 H 8.610156 6.653137 5.401913 4.511808 5.828154 37 H 6.580275 10.666582 7.292630 6.987955 10.097959 38 H 4.566924 12.444703 9.315195 8.853370 11.462923 39 H 2.665387 14.558797 11.651977 11.032021 13.184454 40 H 2.667073 13.164973 11.392949 10.308055 11.141476 41 H 4.583015 10.754232 8.960342 7.902999 9.013976 42 H 10.847431 4.578904 3.826682 4.525830 6.122993 43 H 10.749845 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585788 2.201805 0.000000 39 H 8.302174 4.645020 2.446183 0.000000 40 H 6.530812 6.313315 4.946017 4.292149 0.000000 41 H 4.103891 4.788138 4.288538 4.944314 2.472272 42 H 2.671264 7.020536 8.426241 10.337909 8.855448 43 H 3.372047 6.051969 7.701682 9.822290 9.108595 41 42 43 41 H 0.000000 42 H 6.496002 0.000000 43 H 6.740243 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355784 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827735491 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475817867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000047 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3099 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1090 483. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001082 -0.000000262 -0.000000580 2 9 -0.000001796 0.000002726 0.000000688 3 9 0.000000933 0.000000035 0.000000387 4 8 -0.000001557 0.000000077 -0.000000575 5 1 -0.000001725 0.000000646 -0.000000343 6 7 -0.000002459 -0.000000359 -0.000001165 7 7 -0.000000941 -0.000000610 -0.000000622 8 7 -0.000001285 -0.000000697 -0.000000853 9 7 0.000000652 -0.000000215 0.000000068 10 7 0.000003691 -0.000000752 0.000001086 11 6 -0.000001675 -0.000000354 -0.000000865 12 6 -0.000002158 -0.000000527 -0.000001135 13 6 -0.000000668 -0.000000887 -0.000000749 14 6 -0.000000668 -0.000000010 -0.000000311 15 6 -0.000000577 0.000000670 0.000000135 16 6 -0.000001269 0.000001391 0.000000217 17 6 -0.000001121 0.000002124 0.000000587 18 6 -0.000000240 0.000002162 0.000001008 19 6 0.000000316 0.000001174 0.000000776 20 6 0.000000150 0.000000774 0.000000381 21 6 0.000000025 -0.000000163 -0.000000120 22 6 -0.000000089 -0.000000226 -0.000000080 23 6 -0.000000491 -0.000000405 -0.000000380 24 6 0.000000426 -0.000000387 -0.000000028 25 6 0.000001106 -0.000000436 0.000000224 26 6 0.000000894 -0.000000628 0.000000125 27 6 0.000001559 -0.000000589 0.000000305 28 6 0.000002440 -0.000000607 0.000000709 29 6 0.000002653 -0.000000522 0.000000869 30 6 0.000001994 -0.000000347 0.000000589 31 6 0.000003177 -0.000000740 0.000000760 32 1 -0.000001657 -0.000000211 -0.000000769 33 1 -0.000002574 -0.000000648 -0.000001335 34 1 -0.000001920 0.000001425 -0.000000033 35 1 -0.000000198 0.000002621 0.000001284 36 1 0.000000692 -0.000000175 0.000000181 37 1 -0.000000844 -0.000000440 -0.000000522 38 1 0.000000240 -0.000000649 -0.000000244 39 1 0.000001417 -0.000000769 0.000000143 40 1 0.000003350 -0.000000446 0.000001086 41 1 0.000002155 -0.000000303 0.000000687 42 1 0.000000002 -0.000001087 -0.000000547 43 1 -0.000000879 -0.000001373 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000024 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 92 DE= 2.05D-11 DEPred=-2.21D-11 R=-9.24D-01 Trust test=-9.24D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00081 0.00330 0.00504 0.00605 0.00972 Eigenvalues --- 0.01171 0.01336 0.01521 0.01631 0.01843 Eigenvalues --- 0.01879 0.01909 0.02011 0.02104 0.02120 Eigenvalues --- 0.02134 0.02150 0.02184 0.02190 0.02225 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02299 Eigenvalues --- 0.02357 0.02468 0.02483 0.02505 0.02612 Eigenvalues --- 0.02728 0.03614 0.04725 0.05351 0.05529 Eigenvalues --- 0.05797 0.06419 0.06512 0.07312 0.07469 Eigenvalues --- 0.07962 0.08349 0.09141 0.11963 0.12792 Eigenvalues --- 0.14339 0.15787 0.15873 0.15964 0.15989 Eigenvalues --- 0.16004 0.16008 0.16019 0.16069 0.16123 Eigenvalues --- 0.16154 0.16767 0.19842 0.21483 0.22092 Eigenvalues --- 0.22943 0.23002 0.23183 0.23668 0.23829 Eigenvalues --- 0.23964 0.24322 0.24770 0.24927 0.24980 Eigenvalues --- 0.25224 0.25725 0.25872 0.26217 0.26800 Eigenvalues --- 0.28708 0.29571 0.32938 0.34046 0.34782 Eigenvalues --- 0.34927 0.35424 0.35558 0.35769 0.35858 Eigenvalues --- 0.35881 0.35927 0.35955 0.36167 0.36346 Eigenvalues --- 0.36455 0.36569 0.36942 0.38348 0.40944 Eigenvalues --- 0.41270 0.41516 0.42765 0.42881 0.43011 Eigenvalues --- 0.43782 0.44927 0.46017 0.46360 0.46399 Eigenvalues --- 0.47027 0.47252 0.47534 0.47746 0.50386 Eigenvalues --- 0.50514 0.52307 0.52372 0.52598 0.53478 Eigenvalues --- 0.53867 0.55008 0.56178 0.57734 0.57922 Eigenvalues --- 0.60949 0.67276 1.28867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.38688666D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.12957992D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 -0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94973 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 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2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34843 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 -0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00572 0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 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0.00002 0.00002 0.06411 D82 -3.07644 0.00000 0.00000 0.00002 0.00002 -3.07642 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.583784D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233578 5.343779 7.762171 2 9 0 -0.194412 7.364146 1.412224 3 9 0 2.991344 10.101034 4.849271 4 8 0 2.755394 5.899210 5.089572 5 1 0 1.812194 5.708049 5.018233 6 7 0 4.877958 6.224332 1.533471 7 7 0 4.822024 8.232281 2.564652 8 7 0 4.703352 7.230568 3.463963 9 7 0 1.900429 7.716657 8.766761 10 7 0 -0.131172 9.169926 15.925975 11 6 0 4.927764 7.576517 1.427350 12 6 0 4.727057 6.045538 2.830286 13 6 0 4.437391 7.514120 4.849484 14 6 0 2.941737 7.292270 5.172581 15 6 0 2.057496 8.057053 4.146134 16 6 0 1.276719 7.346034 3.235942 17 6 0 0.554444 8.056566 2.294866 18 6 0 0.537344 9.448217 2.270985 19 6 0 1.343639 10.155233 3.146613 20 6 0 2.095430 9.442814 4.036931 21 6 0 2.587092 7.820919 6.500031 22 6 0 2.230952 7.104865 7.620928 23 6 0 1.795342 5.502574 9.373657 24 6 0 1.660194 6.847936 9.749144 25 6 0 1.278789 7.323853 11.084019 26 6 0 1.083390 6.438392 12.146894 27 6 0 0.720673 6.909106 13.394992 28 6 0 0.549307 8.281626 13.593527 29 6 0 0.744371 9.176113 12.536725 30 6 0 1.106511 8.695389 11.293536 31 6 0 0.173847 8.771805 14.881148 32 1 0 5.052073 8.090978 0.489004 33 1 0 4.635071 5.108510 3.351011 34 1 0 1.258577 6.267405 3.203873 35 1 0 -0.148975 9.934289 1.583844 36 1 0 2.595199 8.894971 6.619388 37 1 0 1.646567 4.628499 9.985833 38 1 0 1.216313 5.374983 12.012061 39 1 0 0.571053 6.221919 14.214366 40 1 0 0.611052 10.236051 12.695259 41 1 0 1.258948 9.376329 10.469671 42 1 0 4.715617 8.544814 5.032923 43 1 0 5.023334 6.850337 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799902 4.446620 4.551622 0.965017 0.000000 6 N 6.823843 5.200271 5.438994 4.154135 4.670013 7 N 6.485191 5.219807 3.473199 4.011160 4.631510 8 N 5.304183 5.311833 3.617958 2.865251 3.618372 9 N 2.598218 7.655184 4.714030 4.189964 4.253676 10 N 9.320897 14.625793 11.546014 11.681501 11.607760 11 C 7.236969 5.126599 4.672521 4.576508 5.108071 12 C 5.570763 5.288713 4.851396 3.002206 3.660251 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517648 16 C 5.040968 2.343182 3.623920 2.777719 2.479171 17 C 6.330097 1.348810 4.079622 4.160378 3.809750 18 C 7.062347 2.369872 3.618818 5.045753 4.812637 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694515 22 C 1.766743 6.670654 4.151784 2.852439 2.983366 23 C 1.677543 8.414808 6.560970 4.408220 4.360301 24 C 2.557209 8.556300 6.030204 4.879667 4.868672 25 C 3.983338 9.783433 7.036879 6.335879 6.299929 26 C 4.663358 10.850021 8.385138 7.272696 7.202942 27 C 6.038857 12.026270 9.400728 8.610457 8.532528 28 C 6.743324 12.238425 9.259363 9.102746 9.041784 29 C 6.300863 11.310131 8.062339 8.381073 8.348379 30 C 4.997409 10.055096 6.859810 7.001899 6.985815 31 C 8.165395 13.547289 10.504461 10.525737 10.456953 32 H 8.269823 5.376451 5.224830 5.589616 6.057151 33 H 5.028008 5.671922 5.465521 2.679737 3.332823 34 H 4.752031 2.554217 4.517358 2.435547 1.977694 35 H 8.057361 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178264 3.367578 3.651475 37 H 2.408502 9.185845 7.625047 5.178569 5.086248 38 H 4.370053 10.876739 8.763096 7.110867 7.027064 39 H 6.720561 12.875771 10.421629 9.388149 9.293727 40 H 7.134582 11.670625 8.200216 9.014037 8.993457 41 H 4.953980 9.391405 5.925816 6.578387 6.593978 42 H 4.884254 6.213842 2.329950 3.293160 4.059226 43 H 3.905508 6.636983 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017668 0.000000 10 N 15.521343 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438326 12 C 1.317751 2.204863 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671430 12.095541 14 C 4.258235 3.349686 2.454887 3.765974 11.340363 15 C 4.259094 3.189735 2.854643 4.635810 12.033013 16 C 4.138303 3.715542 3.436152 5.578202 12.897506 17 C 4.757056 4.279708 4.388906 6.619111 13.693676 18 C 5.456949 4.463544 4.867934 6.859402 13.674176 19 C 5.526809 4.016913 4.465652 6.151645 12.901860 20 C 4.936436 3.326757 3.467504 5.038743 12.098825 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838277 1.340324 8.877945 23 C 8.455293 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265278 9.271428 8.354735 2.431134 5.370337 26 C 11.273390 10.441015 9.440602 3.704972 4.818494 27 C 12.587597 11.656248 10.704691 4.844015 3.498975 28 C 12.977467 11.827707 10.998586 5.044045 2.586975 29 C 12.119041 10.814819 10.088295 4.204653 3.500518 30 C 10.751224 9.498048 8.739862 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047843 34 H 3.986479 4.119162 3.586336 5.784292 13.122801 35 H 6.247910 5.345059 5.864301 7.791806 14.362495 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658296 3.329761 7.685714 38 H 11.132380 10.508037 9.416614 4.059978 5.615695 39 H 13.392332 12.562968 11.561334 5.803265 3.480441 40 H 12.604995 11.152425 10.535496 4.841790 3.482103 41 H 10.143372 8.746067 8.096182 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939041 43 H 4.000194 3.234112 2.078038 4.614613 11.875700 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982605 3.592242 2.540349 1.555754 0.000000 16 C 4.080963 3.709539 3.552692 2.554555 1.394135 17 C 4.484302 4.662790 4.679487 3.816355 2.384609 18 C 4.846728 5.426300 5.059619 4.341483 2.786105 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789602 7.190651 5.612030 4.708107 5.824181 24 C 8.969955 7.610525 5.671269 4.773333 5.745740 25 C 10.326186 9.035970 6.991595 6.140968 7.019844 26 C 11.444788 10.011485 8.103007 7.267985 8.220773 27 C 12.703130 11.331808 9.338401 8.525724 9.415213 28 C 12.949284 11.760147 9.600238 8.809931 9.569655 29 C 11.978218 10.948846 8.688745 7.912515 8.566131 30 C 10.639337 9.578970 7.349556 6.542392 7.238591 31 C 14.318978 13.167670 10.972414 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996250 34 H 4.281675 3.495589 3.790408 2.785532 2.174619 35 H 5.599720 6.360164 6.128326 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628329 7.918288 6.519018 5.651596 6.784241 38 H 11.430561 9.852916 8.139641 7.309689 8.353076 39 H 13.576585 12.120262 10.213686 9.408489 10.341495 40 H 12.356088 11.481271 9.143630 8.407653 8.940233 41 H 9.922858 9.026747 6.719883 5.935844 6.508862 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270903 2.989839 22 C 4.494088 5.664216 6.081241 5.487401 4.281285 23 C 6.429530 7.627056 8.221837 7.786357 6.640496 24 C 6.543466 7.632150 7.996568 7.391335 6.289053 25 C 7.848108 8.849336 9.095725 8.427534 7.403941 26 C 8.959144 9.998036 10.338800 9.741032 8.707599 27 C 10.183633 11.160514 11.411582 10.768226 9.791983 28 C 10.425164 11.300904 11.382488 10.643279 9.750250 29 C 9.494058 10.304617 10.271432 9.460021 8.610632 30 C 8.171570 9.038193 9.071776 8.280081 7.361720 31 C 11.783886 12.612332 12.633522 11.873568 11.033575 32 H 4.727992 4.846750 5.039874 5.007645 4.812170 33 H 4.037113 5.143733 6.065548 6.028658 5.070153 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686816 37 H 7.285796 8.490898 9.164002 8.798380 7.666065 38 H 8.994940 10.102120 10.580207 10.072893 8.995709 39 H 11.058363 12.059879 12.371519 11.771279 10.783231 40 H 9.913324 10.626454 10.454262 9.577048 8.820387 41 H 7.513272 8.310568 8.230694 7.364852 6.487238 42 H 4.061063 5.005068 5.089440 4.185911 2.943430 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732754 9.810361 9.939828 11.272998 33 H 4.633326 5.291259 6.670204 7.267159 8.716180 34 H 3.878533 4.599699 6.240138 6.583228 7.950673 35 H 6.010100 7.079271 9.170696 8.914639 9.955210 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684594 3.865848 6.051876 5.870072 7.065288 43 H 2.813236 3.526821 5.232944 5.433394 6.755130 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664639 13.857841 12.840614 11.518276 33 H 9.578653 10.929145 11.474811 10.773128 9.402135 34 H 8.946372 10.225460 10.606841 9.789133 8.447537 35 H 11.194555 12.223389 12.142956 11.015375 9.868599 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204855 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260671 9.410596 9.524251 8.513306 7.227973 43 H 7.753557 9.007579 9.373751 8.572753 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991973 5.008646 3.572869 0.000000 35 H 13.351924 5.625600 7.021262 4.248734 0.000000 36 H 8.610156 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666583 7.292629 6.987957 10.097961 38 H 4.566924 12.444698 9.315187 8.853382 11.462940 39 H 2.665387 14.558794 11.651970 11.032032 13.184469 40 H 2.667073 13.164978 11.392953 10.308048 11.141465 41 H 4.583015 10.754238 8.960347 7.902990 9.013961 42 H 10.847430 4.578904 3.826683 4.525830 6.122993 43 H 10.749843 5.144614 2.779310 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530814 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426228 10.337899 8.855458 43 H 3.372047 6.051968 7.701666 9.822277 9.108605 41 42 43 41 H 0.000000 42 H 6.496015 0.000000 43 H 6.740257 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826862061 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474944455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2629 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 974. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2960 851. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 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 -0.000001067 -0.000000311 -0.000000587 2 9 -0.000001796 0.000002721 0.000000695 3 9 0.000000942 0.000000048 0.000000409 4 8 -0.000001555 0.000000082 -0.000000584 5 1 -0.000001711 0.000000662 -0.000000343 6 7 -0.000002492 -0.000000373 -0.000001127 7 7 -0.000000925 -0.000000546 -0.000000656 8 7 -0.000001279 -0.000000689 -0.000000863 9 7 0.000000633 -0.000000403 0.000000163 10 7 0.000003697 -0.000000760 0.000001066 11 6 -0.000001674 -0.000000350 -0.000000836 12 6 -0.000002137 -0.000000600 -0.000001167 13 6 -0.000000665 -0.000000888 -0.000000761 14 6 -0.000000681 -0.000000094 -0.000000369 15 6 -0.000000537 0.000000680 0.000000184 16 6 -0.000001319 0.000001378 0.000000152 17 6 -0.000001119 0.000002083 0.000000598 18 6 -0.000000275 0.000002091 0.000000969 19 6 0.000000365 0.000001297 0.000000836 20 6 0.000000144 0.000000770 0.000000359 21 6 -0.000000001 -0.000000165 -0.000000016 22 6 -0.000000118 -0.000000129 -0.000000026 23 6 -0.000000516 -0.000000324 -0.000000314 24 6 0.000000457 -0.000000265 -0.000000151 25 6 0.000001111 -0.000000489 0.000000214 26 6 0.000000920 -0.000000582 0.000000013 27 6 0.000001578 -0.000000762 0.000000262 28 6 0.000002454 -0.000000609 0.000000641 29 6 0.000002686 -0.000000431 0.000000730 30 6 0.000002006 -0.000000427 0.000000561 31 6 0.000003112 -0.000000648 0.000001004 32 1 -0.000001661 -0.000000210 -0.000000757 33 1 -0.000002562 -0.000000636 -0.000001343 34 1 -0.000001913 0.000001410 -0.000000024 35 1 -0.000000212 0.000002632 0.000001266 36 1 0.000000692 -0.000000164 0.000000171 37 1 -0.000000828 -0.000000408 -0.000000559 38 1 0.000000220 -0.000000626 -0.000000227 39 1 0.000001401 -0.000000777 0.000000176 40 1 0.000003352 -0.000000426 0.000001110 41 1 0.000002161 -0.000000311 0.000000715 42 1 -0.000000003 -0.000001073 -0.000000546 43 1 -0.000000886 -0.000001379 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001150 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 0.000000024 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 93 Trust test= 0.00D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00077 0.00328 0.00516 0.00615 0.00966 Eigenvalues --- 0.01177 0.01335 0.01525 0.01631 0.01843 Eigenvalues --- 0.01884 0.01911 0.02011 0.02106 0.02121 Eigenvalues --- 0.02134 0.02157 0.02183 0.02189 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02259 0.02300 Eigenvalues --- 0.02366 0.02472 0.02482 0.02506 0.02630 Eigenvalues --- 0.02730 0.03616 0.04718 0.05347 0.05531 Eigenvalues --- 0.05808 0.06436 0.06528 0.07322 0.07445 Eigenvalues --- 0.07958 0.08347 0.09144 0.11931 0.12788 Eigenvalues --- 0.14298 0.15785 0.15881 0.15963 0.15987 Eigenvalues --- 0.16004 0.16009 0.16019 0.16068 0.16122 Eigenvalues --- 0.16155 0.16782 0.19905 0.21478 0.22093 Eigenvalues --- 0.22933 0.23007 0.23172 0.23682 0.23848 Eigenvalues --- 0.23960 0.24321 0.24788 0.24911 0.24979 Eigenvalues --- 0.25221 0.25731 0.25874 0.26213 0.26800 Eigenvalues --- 0.28709 0.29582 0.32937 0.33988 0.34782 Eigenvalues --- 0.34936 0.35417 0.35556 0.35775 0.35857 Eigenvalues --- 0.35881 0.35928 0.35956 0.36170 0.36345 Eigenvalues --- 0.36451 0.36565 0.36957 0.38454 0.40947 Eigenvalues --- 0.41277 0.41602 0.42682 0.42921 0.43002 Eigenvalues --- 0.43766 0.44930 0.46042 0.46291 0.46404 Eigenvalues --- 0.47045 0.47261 0.47527 0.47750 0.50400 Eigenvalues --- 0.50537 0.52223 0.52298 0.52596 0.53473 Eigenvalues --- 0.53874 0.54986 0.56118 0.57758 0.57922 Eigenvalues --- 0.60940 0.67258 1.28876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.31307693D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.70558257D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34843 0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83855 D26 0.00799 -0.00000 0.00000 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D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00000 -0.00000 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00572 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08788 -0.00000 0.00000 -0.00004 -0.00004 -3.08792 D80 0.05477 -0.00000 0.00000 -0.00004 -0.00004 0.05474 D81 0.06411 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.019072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233594 5.343780 7.762175 2 9 0 -0.194419 7.364126 1.412236 3 9 0 2.991336 10.101035 4.849268 4 8 0 2.755408 5.899210 5.089575 5 1 0 1.812210 5.708044 5.018237 6 7 0 4.877956 6.224341 1.533466 7 7 0 4.822014 8.232290 2.564646 8 7 0 4.703354 7.230578 3.463958 9 7 0 1.900433 7.716657 8.766762 10 7 0 -0.131185 9.169929 15.925970 11 6 0 4.927752 7.576526 1.427344 12 6 0 4.727064 6.045547 2.830282 13 6 0 4.437396 7.514129 4.849480 14 6 0 2.941745 7.292271 5.172582 15 6 0 2.057496 8.057048 4.146138 16 6 0 1.276719 7.346024 3.235949 17 6 0 0.554437 8.056551 2.294874 18 6 0 0.537331 9.448202 2.270991 19 6 0 1.343625 10.155223 3.146615 20 6 0 2.095422 9.442810 4.036932 21 6 0 2.587100 7.820919 6.500033 22 6 0 2.230961 7.104865 7.620930 23 6 0 1.795355 5.502574 9.373659 24 6 0 1.660199 6.847936 9.749144 25 6 0 1.278790 7.323852 11.084018 26 6 0 1.083345 6.438389 12.146883 27 6 0 0.720625 6.909104 13.394979 28 6 0 0.549302 8.281628 13.593525 29 6 0 0.744412 9.176118 12.536733 30 6 0 1.106555 8.695392 11.293546 31 6 0 0.173838 8.771807 14.881144 32 1 0 5.052051 8.090988 0.488997 33 1 0 4.635089 5.108519 3.351008 34 1 0 1.258583 6.267395 3.203881 35 1 0 -0.148993 9.934270 1.583852 36 1 0 2.595202 8.894972 6.619388 37 1 0 1.646585 4.628498 9.985836 38 1 0 1.216232 5.374976 12.012042 39 1 0 0.570968 6.221914 14.214345 40 1 0 0.611126 10.236059 12.695275 41 1 0 1.259027 9.376335 10.469689 42 1 0 4.715618 8.544824 5.032918 43 1 0 5.023345 6.850349 5.481697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092162 0.000000 3 F 5.629448 5.427052 0.000000 4 O 2.779134 4.936626 4.215299 0.000000 5 H 2.799901 4.446617 4.551622 0.965017 0.000000 6 N 6.823844 5.200268 5.438992 4.154134 4.670010 7 N 6.485192 5.219804 3.473196 4.011158 4.631506 8 N 5.304186 5.311834 3.617958 2.865251 3.618371 9 N 2.598218 7.655177 4.714031 4.189964 4.253675 10 N 9.320898 14.625778 11.546013 11.681501 11.607759 11 C 7.236970 5.126595 4.672518 4.576506 5.108067 12 C 5.570767 5.288714 4.851396 3.002207 3.660250 13 C 4.248641 5.769823 2.963643 2.344076 3.190929 14 C 3.317241 4.897028 2.827747 1.407916 1.951780 15 C 4.524219 3.609083 2.354641 2.456302 2.517647 16 C 5.040963 2.343182 3.623920 2.777719 2.479169 17 C 6.330092 1.348810 4.079622 4.160377 3.809748 18 C 7.062343 2.369871 3.618818 5.045753 4.812635 19 C 6.726472 3.628205 2.370003 4.886908 4.847674 20 C 5.540629 4.056270 1.376884 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670649 4.151784 2.852439 2.983366 23 C 1.677544 8.414799 6.560971 4.408220 4.360299 24 C 2.557209 8.556290 6.030205 4.879667 4.868670 25 C 3.983338 9.783422 7.036879 6.335879 6.299927 26 C 4.663358 10.849992 8.385141 7.272696 7.202933 27 C 6.038857 12.026241 9.400730 8.610457 8.532521 28 C 6.743325 12.238412 9.259363 9.102746 9.041783 29 C 6.300864 11.310135 8.062336 8.381073 8.348384 30 C 4.997410 10.055102 6.859806 7.001900 6.985821 31 C 8.165396 13.547275 10.504460 10.525737 10.456952 32 H 8.269823 5.376443 5.224825 5.589613 6.057145 33 H 5.028013 5.671926 5.465522 2.679740 3.332826 34 H 4.752026 2.554217 4.517359 2.435547 1.977691 35 H 8.057356 2.576267 4.533478 6.083366 5.788117 36 H 3.748025 6.102451 2.178264 3.367579 3.651476 37 H 2.408501 9.185836 7.625048 5.178569 5.086246 38 H 4.370053 10.876697 8.763102 7.110867 7.027050 39 H 6.720561 12.875731 10.421632 9.388149 9.293715 40 H 7.134583 11.670641 8.200210 9.014037 8.993466 41 H 4.953980 9.391430 5.925809 6.578388 6.593990 42 H 4.884257 6.213843 2.329951 3.293160 4.059226 43 H 3.905514 6.636983 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963242 6.875155 6.017671 0.000000 10 N 15.521345 14.280697 13.506872 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204864 1.344026 6.784117 14.312979 13 C 3.585191 2.425727 1.439029 4.671434 12.095546 14 C 4.258233 3.349684 2.454887 3.765974 11.340363 15 C 4.259092 3.189731 2.854643 4.635807 12.033007 16 C 4.138300 3.715540 3.436153 5.578197 12.897498 17 C 4.757052 4.279705 4.388906 6.619106 13.693664 18 C 5.456945 4.463539 4.867933 6.859397 13.674165 19 C 5.526805 4.016908 4.465651 6.151641 12.901852 20 C 4.936433 3.326753 3.467503 5.038741 12.098820 21 C 5.697707 4.544374 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838279 1.340324 8.877945 23 C 8.455295 7.935659 6.809334 2.298158 7.752020 24 C 8.845349 7.970604 6.993624 1.333216 6.837681 25 C 10.265280 9.271429 8.354739 2.431134 5.370337 26 C 11.273398 10.441025 9.440615 3.704973 4.818495 27 C 12.587605 11.656257 10.704702 4.844015 3.498975 28 C 12.977469 11.827708 10.998590 5.044045 2.586975 29 C 12.119037 10.814813 10.088290 4.204651 3.500519 30 C 10.751219 9.498042 8.739856 2.823615 4.818354 31 C 14.379806 13.175460 12.379178 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226648 2.126159 6.603871 14.047850 34 H 3.986477 4.119160 3.586336 5.784287 13.122793 35 H 6.247906 5.345054 5.864301 7.791800 14.362482 36 H 6.181411 4.673197 4.143821 2.546045 9.701610 37 H 9.188636 8.839951 7.658300 3.329761 7.685717 38 H 11.132394 10.508054 9.416635 4.059980 5.615695 39 H 13.392342 12.562981 11.561351 5.803266 3.480441 40 H 12.604987 11.152413 10.535486 4.841788 3.482104 41 H 10.143362 8.746052 8.096168 2.462904 5.634384 42 H 4.202042 2.490254 2.046712 4.748969 11.939046 43 H 4.000195 3.234113 2.078038 4.614619 11.875708 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248745 3.198133 1.546153 0.000000 15 C 3.982601 3.592243 2.540350 1.555754 0.000000 16 C 4.080959 3.709540 3.552692 2.554555 1.394135 17 C 4.484296 4.662790 4.679487 3.816355 2.384609 18 C 4.846721 5.426300 5.059619 4.341483 2.786105 19 C 4.738305 5.332651 4.409824 3.854222 2.431254 20 C 4.279609 4.463512 3.140841 2.575030 1.390575 21 C 5.592008 4.604179 2.498408 1.472198 2.424265 22 C 6.771681 5.504816 3.566061 2.556314 3.607066 23 C 8.789603 7.190656 5.612035 4.708108 5.824177 24 C 8.969956 7.610529 5.671274 4.773334 5.745736 25 C 10.326187 9.035974 6.991600 6.140969 7.019840 26 C 11.444796 10.011497 8.103022 7.267987 8.220764 27 C 12.703136 11.331818 9.338415 8.525726 9.415204 28 C 12.949284 11.760151 9.600243 8.809931 9.569651 29 C 11.978212 10.948844 8.688740 7.912514 8.566131 30 C 10.639330 9.578967 7.349549 6.542390 7.238592 31 C 14.318978 13.167674 10.972419 10.203260 10.922427 32 H 1.077318 3.125869 4.441213 5.198779 4.726858 33 H 3.142801 1.075935 2.841031 3.309731 3.996253 34 H 4.281671 3.495591 3.790408 2.785532 2.174619 35 H 5.599713 6.360164 6.128326 5.423265 3.867540 36 H 5.842638 5.198210 2.903960 2.186777 2.666124 37 H 9.628329 7.918291 6.519022 5.651596 6.784238 38 H 11.430575 9.852935 8.139666 7.309693 8.353064 39 H 13.576595 12.120277 10.213706 9.408492 10.341483 40 H 12.356077 11.481264 9.143618 8.407650 8.940236 41 H 9.922846 9.026737 6.719866 5.935841 6.508869 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384451 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549206 4.676601 4.973368 4.270903 2.989839 22 C 4.494084 5.664212 6.081237 5.487398 4.281284 23 C 6.429524 7.627049 8.221830 7.786353 6.640493 24 C 6.543460 7.632143 7.996561 7.391330 6.289050 25 C 7.848101 8.849327 9.095717 8.427529 7.403937 26 C 8.959126 9.998013 10.338779 9.741018 8.707591 27 C 10.183616 11.160492 11.411561 10.768212 9.791975 28 C 10.425156 11.300893 11.382478 10.643272 9.750246 29 C 9.494060 10.304620 10.271434 9.460022 8.610631 30 C 8.171574 9.038199 9.071782 8.280084 7.361720 31 C 11.783878 12.612321 12.633511 11.873560 11.033570 32 H 4.727986 4.846742 5.039864 5.007637 4.812164 33 H 4.037117 5.143737 6.065551 6.028659 5.070155 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285789 8.490891 9.163996 8.798376 7.666062 38 H 8.994915 10.102086 10.580176 10.072873 8.995699 39 H 11.058340 12.059848 12.371490 11.771260 10.783221 40 H 9.913332 10.626466 10.454274 9.577055 8.820389 41 H 7.513287 8.310588 8.230714 7.364865 6.487244 42 H 4.061064 5.005069 5.089441 4.185912 2.943431 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551318 1.467603 0.000000 26 C 6.004964 4.716510 3.012221 2.499928 1.397113 27 C 7.201071 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455526 5.537602 4.960286 3.745630 2.413882 30 C 5.092591 4.157183 3.788733 2.470788 1.398102 31 C 8.773315 7.727947 6.606784 5.678730 4.211372 32 H 6.502420 7.732752 9.810361 9.939827 11.272997 33 H 4.633329 5.291263 6.670210 7.267165 8.716186 34 H 3.878532 4.599695 6.240132 6.583221 7.950665 35 H 6.010099 7.079267 9.170688 8.914630 9.955200 36 H 1.080695 2.083324 4.442312 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933635 38 H 6.184186 4.827427 2.704205 2.736315 2.159458 39 H 8.132172 6.856260 5.044681 4.638571 3.393261 40 H 6.936742 6.178771 5.902661 4.610815 3.394535 41 H 4.465565 3.770897 4.061398 2.659498 2.142540 42 H 2.684595 3.865851 6.051880 5.870077 7.065293 43 H 2.813237 3.526826 5.232952 5.433402 6.755138 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413045 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425297 13.664643 13.857840 12.840607 11.518269 33 H 9.578667 10.929158 11.474817 10.773127 9.402134 34 H 8.946353 10.225442 10.606834 9.789135 8.447542 35 H 11.194529 12.223363 12.142944 11.015379 9.868605 36 H 6.234879 7.305227 7.293866 6.206403 4.909547 37 H 2.874555 4.204857 5.250220 5.291676 4.305969 38 H 1.080133 2.124073 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260688 9.410611 9.524256 8.513298 7.227964 43 H 7.753580 9.007601 9.373759 8.572747 7.247276 31 32 33 34 35 31 C 0.000000 32 H 15.211652 0.000000 33 H 12.894436 4.154526 0.000000 34 H 11.991965 5.008641 3.572874 0.000000 35 H 13.351911 5.625589 7.021264 4.248733 0.000000 36 H 8.610156 6.653134 5.401914 4.511807 5.828154 37 H 6.580276 10.666583 7.292635 6.987950 10.097953 38 H 4.566924 12.444709 9.315207 8.853355 11.462903 39 H 2.665387 14.558802 11.651987 11.032008 13.184433 40 H 2.667073 13.164967 11.392948 10.308057 11.141480 41 H 4.583015 10.754225 8.960339 7.903005 9.013985 42 H 10.847435 4.578905 3.826682 4.525831 6.122994 43 H 10.749852 5.144615 2.779308 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585791 2.201804 0.000000 39 H 8.302176 4.645020 2.446182 0.000000 40 H 6.530809 6.313317 4.946017 4.292149 0.000000 41 H 4.103887 4.788139 4.288538 4.944314 2.472272 42 H 2.671264 7.020539 8.426256 10.337922 8.855441 43 H 3.372047 6.051974 7.701703 9.822307 9.108590 41 42 43 41 H 0.000000 42 H 6.495992 0.000000 43 H 6.740234 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355784 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828838226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476920573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3099 2944. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2960 851. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001132 -0.000000130 -0.000000489 2 9 -0.000001833 0.000002669 0.000000594 3 9 0.000000804 -0.000000103 0.000000268 4 8 -0.000001564 0.000000053 -0.000000590 5 1 -0.000001702 0.000000657 -0.000000317 6 7 -0.000002314 -0.000000303 -0.000001252 7 7 -0.000000995 -0.000000592 -0.000000634 8 7 -0.000001194 -0.000000776 -0.000000938 9 7 0.000000668 -0.000000207 0.000000045 10 7 0.000003717 -0.000000758 0.000001062 11 6 -0.000001712 -0.000000379 -0.000000891 12 6 -0.000002317 -0.000000493 -0.000000987 13 6 -0.000000688 -0.000000855 -0.000000588 14 6 -0.000000811 -0.000000025 -0.000000191 15 6 -0.000000504 0.000000714 0.000000155 16 6 -0.000001213 0.000001430 0.000000225 17 6 -0.000001155 0.000002064 0.000000637 18 6 -0.000000360 0.000001964 0.000000863 19 6 0.000000438 0.000001550 0.000000920 20 6 0.000000359 0.000000692 0.000000570 21 6 0.000000051 -0.000000190 -0.000000183 22 6 0.000000001 -0.000000274 -0.000000216 23 6 -0.000000461 -0.000000412 -0.000000493 24 6 0.000000367 -0.000000433 0.000000128 25 6 0.000001126 -0.000000408 0.000000183 26 6 0.000000915 -0.000000597 0.000000080 27 6 0.000001576 -0.000000569 0.000000298 28 6 0.000002483 -0.000000653 0.000000601 29 6 0.000002635 -0.000000511 0.000000890 30 6 0.000001989 -0.000000430 0.000000578 31 6 0.000003115 -0.000000701 0.000000860 32 1 -0.000001646 -0.000000219 -0.000000775 33 1 -0.000002594 -0.000000647 -0.000001337 34 1 -0.000001944 0.000001419 -0.000000040 35 1 -0.000000251 0.000002671 0.000001236 36 1 0.000000683 -0.000000207 0.000000191 37 1 -0.000000842 -0.000000416 -0.000000531 38 1 0.000000251 -0.000000652 -0.000000244 39 1 0.000001424 -0.000000774 0.000000159 40 1 0.000003338 -0.000000444 0.000001090 41 1 0.000002140 -0.000000282 0.000000684 42 1 0.000000009 -0.000001079 -0.000000563 43 1 -0.000000856 -0.000001365 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003717 RMS 0.000001151 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 0.000000039 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 94 DE= 1.55D-11 DEPred=-3.02D-12 R=-5.12D+00 Trust test=-5.12D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00083 0.00345 0.00514 0.00610 0.00966 Eigenvalues --- 0.01175 0.01335 0.01516 0.01631 0.01843 Eigenvalues --- 0.01871 0.01902 0.02016 0.02102 0.02120 Eigenvalues --- 0.02134 0.02149 0.02183 0.02190 0.02224 Eigenvalues --- 0.02229 0.02234 0.02254 0.02259 0.02299 Eigenvalues --- 0.02353 0.02470 0.02483 0.02505 0.02599 Eigenvalues --- 0.02728 0.03613 0.04723 0.05350 0.05519 Eigenvalues --- 0.05744 0.06440 0.06540 0.07299 0.07453 Eigenvalues --- 0.07964 0.08348 0.09139 0.11910 0.12785 Eigenvalues --- 0.14188 0.15772 0.15870 0.15962 0.15984 Eigenvalues --- 0.16004 0.16008 0.16019 0.16066 0.16123 Eigenvalues --- 0.16155 0.16771 0.19898 0.21408 0.22084 Eigenvalues --- 0.22923 0.23007 0.23178 0.23697 0.23840 Eigenvalues --- 0.23947 0.24322 0.24778 0.24911 0.24975 Eigenvalues --- 0.25226 0.25714 0.25872 0.26213 0.26803 Eigenvalues --- 0.28696 0.29590 0.32939 0.34007 0.34788 Eigenvalues --- 0.34932 0.35424 0.35556 0.35770 0.35858 Eigenvalues --- 0.35881 0.35927 0.35955 0.36163 0.36346 Eigenvalues --- 0.36452 0.36566 0.36934 0.38324 0.40945 Eigenvalues --- 0.41272 0.41522 0.42622 0.42894 0.43000 Eigenvalues --- 0.43759 0.44923 0.45978 0.46302 0.46413 Eigenvalues --- 0.47040 0.47261 0.47531 0.47739 0.50448 Eigenvalues --- 0.50548 0.52176 0.52305 0.52601 0.53451 Eigenvalues --- 0.53872 0.55009 0.56146 0.57787 0.57969 Eigenvalues --- 0.60954 0.67285 1.28863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.94423849D-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= 8.29701168D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03512 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75915 D21 -0.34843 -0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83855 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D79 -3.08792 0.00000 0.00000 0.00010 0.00010 -3.08782 D80 0.05474 0.00000 0.00000 0.00010 0.00010 0.05483 D81 0.06407 0.00000 0.00000 0.00010 0.00010 0.06418 D82 -3.07646 0.00000 0.00000 0.00010 0.00010 -3.07635 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00001 0.00001 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00001 -0.00001 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.969398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233554 5.343779 7.762167 2 9 0 -0.194404 7.364173 1.412211 3 9 0 2.991358 10.101033 4.849276 4 8 0 2.755376 5.899210 5.089569 5 1 0 1.812176 5.708056 5.018226 6 7 0 4.877955 6.224318 1.533475 7 7 0 4.822035 8.232267 2.564658 8 7 0 4.703350 7.230555 3.463967 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131158 9.169922 15.925982 11 6 0 4.927773 7.576503 1.427355 12 6 0 4.727047 6.045525 2.830290 13 6 0 4.437387 7.514108 4.849487 14 6 0 2.941730 7.292268 5.172580 15 6 0 2.057498 8.057059 4.146132 16 6 0 1.276719 7.346047 3.235935 17 6 0 0.554453 8.056586 2.294858 18 6 0 0.537364 9.448237 2.270978 19 6 0 1.343660 10.155246 3.146610 20 6 0 2.095443 9.442820 4.036931 21 6 0 2.587087 7.820918 6.500031 22 6 0 2.230940 7.104865 7.620926 23 6 0 1.795323 5.502575 9.373654 24 6 0 1.660185 6.847937 9.749142 25 6 0 1.278785 7.323853 11.084019 26 6 0 1.083452 6.438396 12.146910 27 6 0 0.720740 6.909109 13.395009 28 6 0 0.549313 8.281624 13.593531 29 6 0 0.744310 9.176106 12.536712 30 6 0 1.106447 8.695383 11.293522 31 6 0 0.173858 8.771801 14.881154 32 1 0 5.052090 8.090964 0.489011 33 1 0 4.635051 5.108497 3.351013 34 1 0 1.258570 6.267419 3.203864 35 1 0 -0.148948 9.934315 1.583834 36 1 0 2.595200 8.894970 6.619389 37 1 0 1.646537 4.628500 9.985829 38 1 0 1.216428 5.374992 12.012088 39 1 0 0.571172 6.221926 14.214396 40 1 0 0.610943 10.236040 12.695235 41 1 0 1.258833 9.376321 10.469645 42 1 0 4.715619 8.544800 5.032928 43 1 0 5.023324 6.850321 5.481709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092172 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446620 4.551622 0.965017 0.000000 6 N 6.823841 5.200270 5.438997 4.154135 4.670012 7 N 6.485191 5.219806 3.473203 4.011160 4.631510 8 N 5.304181 5.311831 3.617961 2.865250 3.618371 9 N 2.598219 7.655191 4.714029 4.189964 4.253679 10 N 9.320896 14.625808 11.546016 11.681501 11.607765 11 C 7.236969 5.126599 4.672525 4.576508 5.108071 12 C 5.570760 5.288711 4.851398 3.002205 3.660249 13 C 4.248636 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354640 2.456302 2.517647 16 C 5.040970 2.343182 3.623920 2.777719 2.479171 17 C 6.330100 1.348810 4.079622 4.160378 3.809750 18 C 7.062350 2.369872 3.618818 5.045753 4.812636 19 C 6.726477 3.628206 2.370003 4.886908 4.847675 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670658 4.151783 2.852439 2.983369 23 C 1.677543 8.414816 6.560969 4.408220 4.360305 24 C 2.557208 8.556309 6.030203 4.879667 4.868676 25 C 3.983337 9.783444 7.036878 6.335879 6.299933 26 C 4.663356 10.850057 8.385134 7.272697 7.202956 27 C 6.038855 12.026305 9.400726 8.610457 8.532542 28 C 6.743323 12.238439 9.259365 9.102746 9.041789 29 C 6.300862 11.310120 8.062344 8.381073 8.348374 30 C 4.997408 10.055080 6.859814 7.001899 6.985809 31 C 8.165394 13.547304 10.504463 10.525737 10.456958 32 H 8.269823 5.376452 5.224835 5.589616 6.057151 33 H 5.028004 5.671919 5.465522 2.679735 3.332820 34 H 4.752034 2.554217 4.517358 2.435547 1.977694 35 H 8.057365 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102453 2.178263 3.367578 3.651476 37 H 2.408503 9.185853 7.625046 5.178570 5.086252 38 H 4.370051 10.876795 8.763088 7.110867 7.027087 39 H 6.720559 12.875821 10.421624 9.388150 9.293746 40 H 7.134581 11.670597 8.200225 9.014036 8.993447 41 H 4.953979 9.391365 5.925825 6.578385 6.593962 42 H 4.884253 6.213840 2.329950 3.293160 4.059226 43 H 3.905506 6.636983 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280696 13.506865 7.582463 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438327 12 C 1.317751 2.204863 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259095 3.189737 2.854643 4.635812 12.033019 16 C 4.138302 3.715543 3.436151 5.578207 12.897516 17 C 4.757055 4.279709 4.388905 6.619117 13.693689 18 C 5.456949 4.463545 4.867933 6.859408 13.674191 19 C 5.526811 4.016915 4.465652 6.151649 12.901871 20 C 4.936438 3.326760 3.467505 5.038746 12.098832 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696201 5.792293 4.838276 1.340324 8.877945 23 C 8.455290 7.935656 6.809327 2.298158 7.752017 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354731 2.431135 5.370336 26 C 11.273379 10.441002 9.440586 3.704970 4.818495 27 C 12.587587 11.656238 10.704677 4.844014 3.498975 28 C 12.977465 11.827706 10.998583 5.044046 2.586975 29 C 12.119047 10.814830 10.088304 4.204655 3.500518 30 C 10.751230 9.498060 8.739872 2.823619 4.818354 31 C 14.379802 13.175459 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865340 16.319628 33 H 2.146510 3.226647 2.126159 6.603863 14.047837 34 H 3.986477 4.119161 3.586334 5.784297 13.122810 35 H 6.247909 5.345059 5.864300 7.791813 14.362514 36 H 6.181413 4.673202 4.143822 2.546044 9.701613 37 H 9.188633 8.839949 7.658294 3.329761 7.685709 38 H 11.132361 10.508014 9.416586 4.059975 5.615696 39 H 13.392317 12.562950 11.561313 5.803264 3.480441 40 H 12.605006 11.152444 10.535514 4.841793 3.482103 41 H 10.143386 8.746090 8.096204 2.462911 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939039 43 H 4.000195 3.234112 2.078038 4.614609 11.875692 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982607 3.592242 2.540349 1.555753 0.000000 16 C 4.080964 3.709538 3.552691 2.554554 1.394135 17 C 4.484303 4.662788 4.679486 3.816354 2.384609 18 C 4.846729 5.426299 5.059619 4.341483 2.786105 19 C 4.738314 5.332652 4.409824 3.854222 2.431254 20 C 4.279617 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789601 7.190648 5.612027 4.708107 5.824183 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444778 10.011471 8.102988 7.267983 8.220784 27 C 12.703121 11.331795 9.338385 8.525723 9.415224 28 C 12.949283 11.760143 9.600234 8.809932 9.569661 29 C 11.978226 10.948853 8.688756 7.912518 8.566129 30 C 10.639346 9.578977 7.349568 6.542395 7.238587 31 C 14.318978 13.167666 10.972411 10.203261 10.922438 32 H 1.077318 3.125869 4.441214 5.198784 4.726866 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281674 3.495587 3.790407 2.785532 2.174619 35 H 5.599720 6.360163 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918286 6.519017 5.651597 6.784244 38 H 11.430542 9.852892 8.139609 7.309684 8.353092 39 H 13.576571 12.120243 10.213661 9.408486 10.341510 40 H 12.356103 11.481284 9.143650 8.407657 8.940227 41 H 9.922876 9.026763 6.719911 5.935850 6.508851 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270905 2.989840 22 C 4.494091 5.664220 6.081244 5.487403 4.281287 23 C 6.429535 7.627062 8.221843 7.786361 6.640498 24 C 6.543472 7.632158 7.996576 7.391340 6.289056 25 C 7.848115 8.849345 9.095735 8.427542 7.403945 26 C 8.959166 9.998065 10.338829 9.741051 8.707609 27 C 10.183654 11.160543 11.411611 10.768246 9.791993 28 C 10.425172 11.300915 11.382501 10.643289 9.750256 29 C 9.494052 10.304608 10.271425 9.460019 8.610632 30 C 8.171561 9.038181 9.071766 8.280075 7.361718 31 C 11.783895 12.612344 12.633535 11.873579 11.033581 32 H 4.727993 4.846752 5.039876 5.007649 4.812174 33 H 4.037111 5.143731 6.065547 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285801 8.490904 9.164008 8.798384 7.666067 38 H 8.994973 10.102164 10.580249 10.072920 8.995722 39 H 11.058393 12.059919 12.371558 11.771306 10.783245 40 H 9.913308 10.626432 10.454242 9.577037 8.820384 41 H 7.513247 8.310535 8.230664 7.364833 6.487229 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397113 27 C 7.201067 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250743 2.783362 29 C 6.455531 5.537604 4.960282 3.745630 2.413882 30 C 5.092597 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606780 5.678729 4.211372 32 H 6.502425 7.732754 9.810360 9.939827 11.272998 33 H 4.633324 5.291256 6.670199 7.267154 8.716174 34 H 3.878534 4.599702 6.240143 6.583233 7.950679 35 H 6.010102 7.079275 9.170703 8.914648 9.955222 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232063 2.933630 38 H 6.184176 4.827421 2.704206 2.736313 2.159458 39 H 8.132166 6.856257 5.044680 4.638570 3.393261 40 H 6.936751 6.178775 5.902657 4.610815 3.394535 41 H 4.465576 3.770902 4.061394 2.659498 2.142540 42 H 2.684594 3.865847 6.051873 5.870068 7.065284 43 H 2.813235 3.526818 5.232938 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424151 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425284 13.664632 13.857843 12.840623 11.518285 33 H 9.578637 10.929130 11.474805 10.773132 9.402140 34 H 8.946394 10.225481 10.606849 9.789126 8.447527 35 H 11.194589 12.223423 12.142972 11.015368 9.868587 36 H 6.234872 7.305222 7.293868 6.206412 4.909556 37 H 2.874554 4.204852 5.250212 5.291667 4.305960 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864509 3.385328 2.139530 1.079662 42 H 8.260649 9.410576 9.524248 8.513320 7.227990 43 H 7.753527 9.007553 9.373743 8.572766 7.247300 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991981 5.008646 3.572866 0.000000 35 H 13.351941 5.625601 7.021260 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511808 5.828155 37 H 6.580268 10.666583 7.292626 6.987962 10.097968 38 H 4.566925 12.444682 9.315160 8.853417 11.462990 39 H 2.665387 14.558782 11.651949 11.032062 13.184518 40 H 2.667073 13.164993 11.392964 10.308031 11.141441 41 H 4.583015 10.754255 8.960361 7.902964 9.013925 42 H 10.847427 4.578904 3.826683 4.525829 6.122991 43 H 10.749836 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585777 2.201810 0.000000 39 H 8.302168 4.645018 2.446184 0.000000 40 H 6.530823 6.313306 4.946017 4.292149 0.000000 41 H 4.103906 4.788130 4.288538 4.944315 2.472273 42 H 2.671265 7.020534 8.426190 10.337869 8.855485 43 H 3.372046 6.051965 7.701616 9.822238 9.108631 41 42 43 41 H 0.000000 42 H 6.496052 0.000000 43 H 6.740295 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825154197 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473236609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000094 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3202 1101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2876 225. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001054 -0.000000247 -0.000000606 2 9 -0.000001812 0.000002721 0.000000675 3 9 0.000000852 -0.000000031 0.000000326 4 8 -0.000001539 0.000000084 -0.000000568 5 1 -0.000001725 0.000000658 -0.000000322 6 7 -0.000002465 -0.000000378 -0.000001155 7 7 -0.000000951 -0.000000521 -0.000000646 8 7 -0.000001237 -0.000000686 -0.000000888 9 7 0.000000635 -0.000000278 0.000000104 10 7 0.000003699 -0.000000755 0.000001073 11 6 -0.000001682 -0.000000384 -0.000000791 12 6 -0.000002169 -0.000000572 -0.000001166 13 6 -0.000000674 -0.000000862 -0.000000739 14 6 -0.000000736 -0.000000067 -0.000000307 15 6 -0.000000558 0.000000729 0.000000158 16 6 -0.000001274 0.000001395 0.000000210 17 6 -0.000001113 0.000002058 0.000000600 18 6 -0.000000309 0.000002039 0.000000925 19 6 0.000000370 0.000001387 0.000000840 20 6 0.000000280 0.000000724 0.000000509 21 6 0.000000022 -0.000000126 -0.000000098 22 6 -0.000000104 -0.000000241 -0.000000110 23 6 -0.000000484 -0.000000367 -0.000000373 24 6 0.000000439 -0.000000342 -0.000000010 25 6 0.000001114 -0.000000454 0.000000188 26 6 0.000000891 -0.000000580 0.000000079 27 6 0.000001564 -0.000000628 0.000000271 28 6 0.000002451 -0.000000597 0.000000678 29 6 0.000002669 -0.000000523 0.000000837 30 6 0.000002003 -0.000000383 0.000000598 31 6 0.000003149 -0.000000716 0.000000844 32 1 -0.000001661 -0.000000212 -0.000000763 33 1 -0.000002566 -0.000000643 -0.000001347 34 1 -0.000001928 0.000001407 -0.000000051 35 1 -0.000000228 0.000002651 0.000001259 36 1 0.000000689 -0.000000189 0.000000183 37 1 -0.000000829 -0.000000442 -0.000000548 38 1 0.000000214 -0.000000644 -0.000000228 39 1 0.000001412 -0.000000778 0.000000161 40 1 0.000003353 -0.000000438 0.000001095 41 1 0.000002163 -0.000000301 0.000000696 42 1 0.000000003 -0.000001078 -0.000000549 43 1 -0.000000872 -0.000001388 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000016 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 95 DE= -1.91D-11 DEPred=-1.97D-11 R= 9.70D-01 Trust test= 9.70D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00098 0.00332 0.00509 0.00608 0.00966 Eigenvalues --- 0.01172 0.01334 0.01516 0.01630 0.01844 Eigenvalues --- 0.01871 0.01905 0.02011 0.02104 0.02120 Eigenvalues --- 0.02134 0.02148 0.02183 0.02189 0.02223 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02299 Eigenvalues --- 0.02353 0.02470 0.02482 0.02505 0.02609 Eigenvalues --- 0.02727 0.03615 0.04721 0.05339 0.05525 Eigenvalues --- 0.05729 0.06423 0.06513 0.07287 0.07447 Eigenvalues --- 0.07960 0.08349 0.09140 0.11939 0.12792 Eigenvalues --- 0.14300 0.15767 0.15869 0.15960 0.15990 Eigenvalues --- 0.16004 0.16008 0.16019 0.16069 0.16126 Eigenvalues --- 0.16155 0.16771 0.19847 0.21461 0.22088 Eigenvalues --- 0.22929 0.23005 0.23169 0.23666 0.23844 Eigenvalues --- 0.23928 0.24314 0.24772 0.24920 0.24977 Eigenvalues --- 0.25218 0.25738 0.25872 0.26223 0.26811 Eigenvalues --- 0.28710 0.29588 0.32927 0.34042 0.34780 Eigenvalues --- 0.34928 0.35415 0.35555 0.35769 0.35859 Eigenvalues --- 0.35881 0.35927 0.35956 0.36163 0.36348 Eigenvalues --- 0.36454 0.36570 0.36927 0.38305 0.40949 Eigenvalues --- 0.41271 0.41481 0.42697 0.42894 0.43015 Eigenvalues --- 0.43769 0.44925 0.45993 0.46314 0.46410 Eigenvalues --- 0.47040 0.47262 0.47526 0.47748 0.50437 Eigenvalues --- 0.50531 0.52258 0.52322 0.52605 0.53470 Eigenvalues --- 0.53838 0.55002 0.56168 0.57796 0.57958 Eigenvalues --- 0.60959 0.67162 1.28856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.59193091D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.78508780D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08078 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 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0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94531 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00000 -0.00000 2.24378 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11473 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08782 -0.00000 0.00000 -0.00005 -0.00005 -3.08787 D80 0.05483 -0.00000 0.00000 -0.00005 -0.00005 0.05479 D81 0.06418 -0.00000 0.00000 -0.00005 -0.00005 0.06413 D82 -3.07635 -0.00000 0.00000 -0.00005 -0.00005 -3.07640 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.588209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233574 5.343779 7.762171 2 9 0 -0.194410 7.364152 1.412221 3 9 0 2.991347 10.101034 4.849273 4 8 0 2.755390 5.899210 5.089572 5 1 0 1.812190 5.708051 5.018232 6 7 0 4.877954 6.224329 1.533471 7 7 0 4.822025 8.232277 2.564653 8 7 0 4.703351 7.230565 3.463963 9 7 0 1.900427 7.716657 8.766761 10 7 0 -0.131170 9.169925 15.925976 11 6 0 4.927763 7.576513 1.427350 12 6 0 4.727054 6.045535 2.830286 13 6 0 4.437390 7.514117 4.849484 14 6 0 2.941736 7.292269 5.172581 15 6 0 2.057497 8.057055 4.146134 16 6 0 1.276719 7.346037 3.235941 17 6 0 0.554447 8.056571 2.294864 18 6 0 0.537350 9.448222 2.270983 19 6 0 1.343645 10.155236 3.146612 20 6 0 2.095434 9.442816 4.036932 21 6 0 2.587091 7.820919 6.500032 22 6 0 2.230950 7.104865 7.620928 23 6 0 1.795340 5.502574 9.373657 24 6 0 1.660193 6.847936 9.749144 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083404 6.438393 12.146898 27 6 0 0.720689 6.909107 13.394996 28 6 0 0.549308 8.281626 13.593528 29 6 0 0.744356 9.176111 12.536721 30 6 0 1.106495 8.695387 11.293533 31 6 0 0.173848 8.771804 14.881149 32 1 0 5.052073 8.090975 0.489005 33 1 0 4.635066 5.108507 3.351011 34 1 0 1.258576 6.267408 3.203871 35 1 0 -0.148967 9.934296 1.583841 36 1 0 2.595199 8.894971 6.619389 37 1 0 1.646563 4.628499 9.985833 38 1 0 1.216340 5.374985 12.012068 39 1 0 0.571081 6.221921 14.214374 40 1 0 0.611025 10.236048 12.695252 41 1 0 1.258920 9.376327 10.469665 42 1 0 4.715618 8.544810 5.032924 43 1 0 5.023332 6.850333 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092170 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446620 4.551622 0.965017 0.000000 6 N 6.823842 5.200268 5.438995 4.154135 4.670012 7 N 6.485191 5.219805 3.473200 4.011159 4.631509 8 N 5.304182 5.311832 3.617960 2.865251 3.618372 9 N 2.598219 7.655185 4.714029 4.189964 4.253676 10 N 9.320897 14.625795 11.546013 11.681501 11.607761 11 C 7.236968 5.126596 4.672522 4.576507 5.108070 12 C 5.570762 5.288711 4.851397 3.002206 3.660250 13 C 4.248637 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354641 2.456302 2.517648 16 C 5.040969 2.343182 3.623920 2.777719 2.479171 17 C 6.330099 1.348810 4.079622 4.160378 3.809750 18 C 7.062349 2.369872 3.618818 5.045753 4.812637 19 C 6.726476 3.628205 2.370003 4.886908 4.847675 20 C 5.540631 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670655 4.151783 2.852438 2.983367 23 C 1.677543 8.414811 6.560969 4.408220 4.360302 24 C 2.557209 8.556302 6.030203 4.879667 4.868673 25 C 3.983338 9.783435 7.036878 6.335878 6.299929 26 C 4.663358 10.850029 8.385137 7.272696 7.202945 27 C 6.038857 12.026278 9.400727 8.610457 8.532531 28 C 6.743324 12.238428 9.259363 9.102746 9.041785 29 C 6.300863 11.310127 8.062340 8.381072 8.348377 30 C 4.997409 10.055091 6.859810 7.001899 6.985813 31 C 8.165395 13.547292 10.504461 10.525737 10.456954 32 H 8.269822 5.376447 5.224831 5.589615 6.057150 33 H 5.028007 5.671920 5.465522 2.679737 3.332823 34 H 4.752032 2.554217 4.517359 2.435546 1.977694 35 H 8.057364 2.576268 4.533478 6.083366 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185848 7.625047 5.178569 5.086249 38 H 4.370053 10.876753 8.763094 7.110868 7.027070 39 H 6.720561 12.875782 10.421628 9.388150 9.293731 40 H 7.134582 11.670617 8.200217 9.014036 8.993454 41 H 4.953979 9.391395 5.925817 6.578386 6.593973 42 H 4.884253 6.213841 2.329951 3.293160 4.059226 43 H 3.905507 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671430 12.095541 14 C 4.258234 3.349686 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635810 12.033013 16 C 4.138300 3.715541 3.436151 5.578203 12.897508 17 C 4.757053 4.279706 4.388905 6.619113 13.693678 18 C 5.456946 4.463542 4.867933 6.859404 13.674180 19 C 5.526807 4.016911 4.465651 6.151647 12.901863 20 C 4.936436 3.326757 3.467504 5.038744 12.098827 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935656 6.809329 2.298158 7.752018 24 C 8.845346 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431134 5.370336 26 C 11.273388 10.441012 9.440599 3.704972 4.818494 27 C 12.587595 11.656246 10.704688 4.844015 3.498975 28 C 12.977466 11.827707 10.998586 5.044045 2.586975 29 C 12.119042 10.814822 10.088297 4.204653 3.500518 30 C 10.751225 9.498051 8.739865 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319626 33 H 2.146510 3.226647 2.126159 6.603866 14.047842 34 H 3.986477 4.119161 3.586335 5.784293 13.122802 35 H 6.247906 5.345056 5.864300 7.791809 14.362500 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658295 3.329761 7.685713 38 H 11.132376 10.508032 9.416608 4.059978 5.615695 39 H 13.392328 12.562964 11.561330 5.803265 3.480441 40 H 12.604997 11.152429 10.535500 4.841790 3.482104 41 H 10.143375 8.746072 8.096187 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939041 43 H 4.000195 3.234112 2.078038 4.614613 11.875699 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555754 0.000000 16 C 4.080961 3.709538 3.552691 2.554554 1.394135 17 C 4.484299 4.662788 4.679486 3.816354 2.384609 18 C 4.846724 5.426298 5.059619 4.341483 2.786105 19 C 4.738309 5.332650 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190650 5.612029 4.708107 5.824182 24 C 8.969955 7.610524 5.671268 4.773333 5.745740 25 C 10.326186 9.035969 6.991594 6.140968 7.019845 26 C 11.444786 10.011482 8.103003 7.267985 8.220776 27 C 12.703128 11.331805 9.338398 8.525724 9.415216 28 C 12.949283 11.760146 9.600238 8.809931 9.569656 29 C 11.978219 10.948848 8.688748 7.912516 8.566130 30 C 10.639338 9.578972 7.349559 6.542392 7.238589 31 C 14.318978 13.167669 10.972414 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495588 3.790407 2.785532 2.174619 35 H 5.599716 6.360162 6.128324 5.423265 3.867540 36 H 5.842640 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651596 6.784242 38 H 11.430557 9.852911 8.139635 7.309689 8.353080 39 H 13.576582 12.120259 10.213681 9.408489 10.341499 40 H 12.356091 11.481274 9.143635 8.407653 8.940230 41 H 9.922862 9.026751 6.719890 5.935845 6.508859 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973370 4.270904 2.989839 22 C 4.494089 5.664217 6.081242 5.487402 4.281286 23 C 6.429532 7.627058 8.221840 7.786359 6.640497 24 C 6.543467 7.632152 7.996571 7.391337 6.289054 25 C 7.848110 8.849338 9.095728 8.427537 7.403942 26 C 8.959149 9.998043 10.338808 9.741038 8.707601 27 C 10.183638 11.160521 11.411590 10.768232 9.791985 28 C 10.425165 11.300906 11.382491 10.643282 9.750251 29 C 9.494056 10.304614 10.271430 9.460021 8.610631 30 C 8.171567 9.038190 9.071774 8.280080 7.361719 31 C 11.783888 12.612334 12.633525 11.873570 11.033576 32 H 4.727990 4.846747 5.039870 5.007643 4.812169 33 H 4.037113 5.143732 6.065547 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285797 8.490901 9.164005 8.798383 7.666066 38 H 8.994948 10.102131 10.580218 10.072900 8.995713 39 H 11.058370 12.059889 12.371529 11.771286 10.783234 40 H 9.913319 10.626448 10.454257 9.577046 8.820386 41 H 7.513265 8.310559 8.230687 7.364848 6.487236 42 H 4.061063 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157184 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291258 6.670202 7.267158 8.716179 34 H 3.878533 4.599699 6.240139 6.583229 7.950673 35 H 6.010101 7.079273 9.170699 8.914642 9.955214 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865848 6.051875 5.870071 7.065288 43 H 2.813236 3.526821 5.232942 5.433393 6.755129 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840616 11.518277 33 H 9.578650 10.929142 11.474810 10.773129 9.402137 34 H 8.946377 10.225464 10.606842 9.789130 8.447534 35 H 11.194564 12.223398 12.142961 11.015374 9.868597 36 H 6.234875 7.305224 7.293866 6.206407 4.909552 37 H 2.874555 4.204855 5.250216 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260666 9.410592 9.524251 8.513310 7.227978 43 H 7.753550 9.007574 9.373750 8.572757 7.247288 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991974 5.008644 3.572868 0.000000 35 H 13.351929 5.625594 7.021260 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511807 5.828154 37 H 6.580273 10.666582 7.292628 6.987958 10.097964 38 H 4.566924 12.444694 9.315182 8.853391 11.462953 39 H 2.665387 14.558791 11.651966 11.032039 13.184482 40 H 2.667073 13.164981 11.392956 10.308042 11.141459 41 H 4.583015 10.754241 8.960350 7.902982 9.013953 42 H 10.847430 4.578904 3.826683 4.525830 6.122992 43 H 10.749843 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585784 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103897 4.788134 4.288538 4.944314 2.472272 42 H 2.671265 7.020534 8.426220 10.337893 8.855465 43 H 3.372047 6.051966 7.701655 9.822269 9.108612 41 42 43 41 H 0.000000 42 H 6.496024 0.000000 43 H 6.740267 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826997243 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475079615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 926. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1918 1791. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001094 -0.000000188 -0.000000552 2 9 -0.000001813 0.000002701 0.000000646 3 9 0.000000858 -0.000000043 0.000000319 4 8 -0.000001525 0.000000071 -0.000000577 5 1 -0.000001731 0.000000658 -0.000000327 6 7 -0.000002389 -0.000000330 -0.000001205 7 7 -0.000000968 -0.000000573 -0.000000640 8 7 -0.000001219 -0.000000737 -0.000000916 9 7 0.000000652 -0.000000234 0.000000088 10 7 0.000003712 -0.000000764 0.000001056 11 6 -0.000001702 -0.000000369 -0.000000859 12 6 -0.000002241 -0.000000526 -0.000001054 13 6 -0.000000686 -0.000000874 -0.000000667 14 6 -0.000000753 -0.000000039 -0.000000284 15 6 -0.000000542 0.000000677 0.000000154 16 6 -0.000001255 0.000001403 0.000000205 17 6 -0.000001120 0.000002120 0.000000630 18 6 -0.000000298 0.000002039 0.000000939 19 6 0.000000351 0.000001344 0.000000828 20 6 0.000000277 0.000000764 0.000000491 21 6 0.000000047 -0.000000159 -0.000000170 22 6 -0.000000055 -0.000000279 -0.000000120 23 6 -0.000000503 -0.000000384 -0.000000404 24 6 0.000000391 -0.000000396 0.000000045 25 6 0.000001130 -0.000000431 0.000000193 26 6 0.000000913 -0.000000596 0.000000063 27 6 0.000001579 -0.000000644 0.000000276 28 6 0.000002467 -0.000000636 0.000000635 29 6 0.000002657 -0.000000486 0.000000825 30 6 0.000002002 -0.000000413 0.000000566 31 6 0.000003109 -0.000000674 0.000000925 32 1 -0.000001652 -0.000000215 -0.000000772 33 1 -0.000002579 -0.000000648 -0.000001340 34 1 -0.000001936 0.000001419 -0.000000044 35 1 -0.000000225 0.000002648 0.000001263 36 1 0.000000687 -0.000000174 0.000000195 37 1 -0.000000831 -0.000000423 -0.000000526 38 1 0.000000241 -0.000000653 -0.000000249 39 1 0.000001415 -0.000000779 0.000000168 40 1 0.000003343 -0.000000433 0.000001097 41 1 0.000002148 -0.000000296 0.000000695 42 1 0.000000003 -0.000001072 -0.000000553 43 1 -0.000000865 -0.000001376 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003712 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000017 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 96 DE= 9.55D-12 DEPred=-4.59D-12 R=-2.08D+00 Trust test=-2.08D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00340 0.00521 0.00617 0.00960 Eigenvalues --- 0.01175 0.01335 0.01518 0.01630 0.01843 Eigenvalues --- 0.01873 0.01904 0.02013 0.02102 0.02120 Eigenvalues --- 0.02133 0.02149 0.02183 0.02190 0.02225 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02300 Eigenvalues --- 0.02354 0.02472 0.02483 0.02505 0.02596 Eigenvalues --- 0.02728 0.03615 0.04713 0.05344 0.05522 Eigenvalues --- 0.05739 0.06445 0.06539 0.07298 0.07435 Eigenvalues --- 0.07959 0.08346 0.09137 0.11921 0.12785 Eigenvalues --- 0.14257 0.15765 0.15874 0.15961 0.15988 Eigenvalues --- 0.16004 0.16008 0.16020 0.16068 0.16123 Eigenvalues --- 0.16155 0.16784 0.19896 0.21416 0.22084 Eigenvalues --- 0.22926 0.23007 0.23169 0.23686 0.23847 Eigenvalues --- 0.23938 0.24319 0.24778 0.24917 0.24977 Eigenvalues --- 0.25225 0.25732 0.25874 0.26218 0.26814 Eigenvalues --- 0.28700 0.29593 0.32926 0.33982 0.34776 Eigenvalues --- 0.34935 0.35427 0.35558 0.35770 0.35860 Eigenvalues --- 0.35882 0.35926 0.35957 0.36163 0.36348 Eigenvalues --- 0.36455 0.36565 0.36943 0.38350 0.40943 Eigenvalues --- 0.41269 0.41514 0.42714 0.42904 0.43018 Eigenvalues --- 0.43762 0.44932 0.46003 0.46323 0.46401 Eigenvalues --- 0.47048 0.47264 0.47528 0.47760 0.50432 Eigenvalues --- 0.50552 0.52254 0.52307 0.52601 0.53466 Eigenvalues --- 0.53878 0.54998 0.56169 0.57802 0.57948 Eigenvalues --- 0.60963 0.67109 1.28856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.15835725D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.67049237D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 -0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24378 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08787 0.00000 0.00000 0.00003 0.00003 -3.08784 D80 0.05479 0.00000 0.00000 0.00003 0.00003 0.05482 D81 0.06413 0.00000 0.00000 0.00003 0.00003 0.06416 D82 -3.07640 0.00000 0.00000 0.00003 0.00003 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-2.260061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233561 5.343779 7.762168 2 9 0 -0.194404 7.364167 1.412212 3 9 0 2.991353 10.101033 4.849275 4 8 0 2.755379 5.899211 5.089570 5 1 0 1.812179 5.708054 5.018228 6 7 0 4.877955 6.224321 1.533475 7 7 0 4.822032 8.232270 2.564657 8 7 0 4.703350 7.230558 3.463967 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131160 9.169923 15.925981 11 6 0 4.927771 7.576506 1.427355 12 6 0 4.727049 6.045528 2.830290 13 6 0 4.437387 7.514111 4.849487 14 6 0 2.941731 7.292269 5.172581 15 6 0 2.057497 8.057058 4.146132 16 6 0 1.276720 7.346044 3.235936 17 6 0 0.554452 8.056581 2.294858 18 6 0 0.537361 9.448233 2.270978 19 6 0 1.343656 10.155243 3.146609 20 6 0 2.095439 9.442819 4.036931 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230942 7.104865 7.620927 23 6 0 1.795329 5.502575 9.373655 24 6 0 1.660187 6.847937 9.749143 25 6 0 1.278786 7.323853 11.084019 26 6 0 1.083438 6.438395 12.146907 27 6 0 0.720725 6.909108 13.395006 28 6 0 0.549312 8.281624 13.593531 29 6 0 0.744325 9.176108 12.536716 30 6 0 1.106462 8.695384 11.293526 31 6 0 0.173856 8.771802 14.881153 32 1 0 5.052086 8.090967 0.489010 33 1 0 4.635055 5.108500 3.351013 34 1 0 1.258572 6.267416 3.203865 35 1 0 -0.148953 9.934310 1.583834 36 1 0 2.595197 8.894971 6.619389 37 1 0 1.646547 4.628500 9.985831 38 1 0 1.216401 5.374990 12.012082 39 1 0 0.571145 6.221924 14.214390 40 1 0 0.610969 10.236042 12.695241 41 1 0 1.258860 9.376322 10.469651 42 1 0 4.715618 8.544803 5.032928 43 1 0 5.023325 6.850324 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200267 5.438997 4.154135 4.670013 7 N 6.485190 5.219805 3.473203 4.011160 4.631510 8 N 5.304180 5.311831 3.617961 2.865251 3.618372 9 N 2.598219 7.655191 4.714029 4.189964 4.253678 10 N 9.320896 14.625808 11.546015 11.681501 11.607763 11 C 7.236968 5.126597 4.672525 4.576508 5.108071 12 C 5.570760 5.288710 4.851398 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479172 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812637 19 C 6.726478 3.628205 2.370003 4.886908 4.847675 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670659 4.151783 2.852438 2.983368 23 C 1.677543 8.414817 6.560969 4.408220 4.360304 24 C 2.557208 8.556309 6.030203 4.879667 4.868674 25 C 3.983337 9.783444 7.036878 6.335878 6.299931 26 C 4.663357 10.850051 8.385135 7.272696 7.202952 27 C 6.038856 12.026300 9.400726 8.610457 8.532538 28 C 6.743324 12.238438 9.259364 9.102745 9.041787 29 C 6.300862 11.310125 8.062343 8.381072 8.348375 30 C 4.997409 10.055087 6.859813 7.001899 6.985810 31 C 8.165394 13.547303 10.504462 10.525737 10.456956 32 H 8.269822 5.376449 5.224834 5.589616 6.057151 33 H 5.028003 5.671918 5.465522 2.679735 3.332821 34 H 4.752035 2.554217 4.517358 2.435547 1.977695 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408503 9.185854 7.625046 5.178570 5.086251 38 H 4.370052 10.876785 8.763090 7.110867 7.027082 39 H 6.720560 12.875813 10.421625 9.388150 9.293741 40 H 7.134581 11.670606 8.200222 9.014036 8.993448 41 H 4.953979 9.391377 5.925822 6.578385 6.593965 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280696 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033018 16 C 4.138301 3.715542 3.436151 5.578207 12.897515 17 C 4.757054 4.279707 4.388905 6.619117 13.693688 18 C 5.456947 4.463544 4.867933 6.859409 13.674190 19 C 5.526809 4.016914 4.465652 6.151649 12.901871 20 C 4.936437 3.326759 3.467504 5.038746 12.098832 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752017 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273381 10.441005 9.440590 3.704971 4.818494 27 C 12.587589 11.656240 10.704679 4.844014 3.498975 28 C 12.977465 11.827706 10.998583 5.044046 2.586975 29 C 12.119045 10.814827 10.088301 4.204654 3.500518 30 C 10.751228 9.498057 8.739869 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047838 34 H 3.986476 4.119160 3.586333 5.784297 13.122810 35 H 6.247908 5.345057 5.864300 7.791814 14.362513 36 H 6.181413 4.673202 4.143822 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685710 38 H 11.132364 10.508019 9.416592 4.059976 5.615696 39 H 13.392319 12.562954 11.561317 5.803264 3.480441 40 H 12.605003 11.152439 10.535509 4.841792 3.482103 41 H 10.143382 8.746084 8.096199 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875692 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709537 3.552691 2.554554 1.394135 17 C 4.484300 4.662787 4.679486 3.816354 2.384609 18 C 4.846727 5.426298 5.059618 4.341483 2.786105 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444780 10.011473 8.102991 7.267983 8.220782 27 C 12.703122 11.331797 9.338388 8.525723 9.415222 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978224 10.948850 8.688752 7.912517 8.566130 30 C 10.639343 9.578975 7.349565 6.542394 7.238589 31 C 14.318978 13.167666 10.972411 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495586 3.790406 2.785532 2.174619 35 H 5.599718 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651597 6.784245 38 H 11.430546 9.852897 8.139616 7.309685 8.353089 39 H 13.576573 12.120247 10.213666 9.408487 10.341508 40 H 12.356099 11.481280 9.143645 8.407656 8.940229 41 H 9.922871 9.026759 6.719904 5.935848 6.508854 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973371 4.270905 2.989840 22 C 4.494091 5.664220 6.081245 5.487404 4.281287 23 C 6.429536 7.627063 8.221844 7.786362 6.640499 24 C 6.543472 7.632158 7.996576 7.391341 6.289056 25 C 7.848115 8.849345 9.095735 8.427541 7.403945 26 C 8.959163 9.998061 10.338825 9.741049 8.707607 27 C 10.183651 11.160539 11.411607 10.768243 9.791991 28 C 10.425172 11.300915 11.382500 10.643289 9.750256 29 C 9.494055 10.304613 10.271429 9.460021 8.610632 30 C 8.171565 9.038186 9.071771 8.280078 7.361719 31 C 11.783895 12.612344 12.633535 11.873578 11.033581 32 H 4.727991 4.846749 5.039874 5.007647 4.812172 33 H 4.037110 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285802 8.490906 9.164010 8.798385 7.666067 38 H 8.994967 10.102156 10.580241 10.072915 8.995720 39 H 11.058388 12.059912 12.371552 11.771301 10.783242 40 H 9.913313 10.626440 10.454249 9.577042 8.820385 41 H 7.513255 8.310545 8.230673 7.364839 6.487232 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939827 11.272997 33 H 4.633324 5.291256 6.670198 7.267155 8.716175 34 H 3.878535 4.599702 6.240144 6.583234 7.950679 35 H 6.010102 7.079276 9.170704 8.914648 9.955222 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704206 2.736313 2.159458 39 H 8.132167 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232938 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425285 13.664633 13.857842 12.840621 11.518282 33 H 9.578640 10.929133 11.474806 10.773130 9.402138 34 H 8.946391 10.225478 10.606849 9.789129 8.447531 35 H 11.194584 12.223418 12.142971 11.015372 9.868593 36 H 6.234873 7.305223 7.293867 6.206410 4.909555 37 H 2.874554 4.204854 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260653 9.410580 9.524248 8.513316 7.227985 43 H 7.753533 9.007558 9.373744 8.572761 7.247295 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008645 3.572866 0.000000 35 H 13.351941 5.625598 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828155 37 H 6.580270 10.666582 7.292625 6.987963 10.097969 38 H 4.566925 12.444685 9.315166 8.853411 11.462981 39 H 2.665387 14.558784 11.651953 11.032057 13.184509 40 H 2.667073 13.164989 11.392960 10.308036 11.141449 41 H 4.583015 10.754250 8.960357 7.902971 9.013936 42 H 10.847427 4.578904 3.826683 4.525829 6.122991 43 H 10.749836 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201810 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103903 4.788132 4.288538 4.944315 2.472272 42 H 2.671266 7.020532 8.426199 10.337875 8.855478 43 H 3.372047 6.051963 7.701627 9.822246 9.108624 41 42 43 41 H 0.000000 42 H 6.496042 0.000000 43 H 6.740285 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825768698 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473851088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000030 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3459 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2484 1704. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001078 -0.000000251 -0.000000540 2 9 -0.000001812 0.000002711 0.000000668 3 9 0.000000898 0.000000012 0.000000367 4 8 -0.000001569 0.000000074 -0.000000586 5 1 -0.000001704 0.000000654 -0.000000333 6 7 -0.000002469 -0.000000358 -0.000001146 7 7 -0.000000941 -0.000000564 -0.000000656 8 7 -0.000001269 -0.000000691 -0.000000858 9 7 0.000000638 -0.000000287 0.000000111 10 7 0.000003692 -0.000000758 0.000001068 11 6 -0.000001676 -0.000000361 -0.000000836 12 6 -0.000002155 -0.000000572 -0.000001162 13 6 -0.000000678 -0.000000876 -0.000000726 14 6 -0.000000692 -0.000000035 -0.000000321 15 6 -0.000000548 0.000000686 0.000000176 16 6 -0.000001266 0.000001401 0.000000216 17 6 -0.000001132 0.000002042 0.000000592 18 6 -0.000000311 0.000002048 0.000000927 19 6 0.000000383 0.000001451 0.000000847 20 6 0.000000211 0.000000672 0.000000446 21 6 0.000000000 -0.000000142 -0.000000069 22 6 -0.000000088 -0.000000211 -0.000000125 23 6 -0.000000483 -0.000000358 -0.000000396 24 6 0.000000438 -0.000000369 -0.000000027 25 6 0.000001106 -0.000000457 0.000000200 26 6 0.000000904 -0.000000591 0.000000058 27 6 0.000001561 -0.000000664 0.000000277 28 6 0.000002450 -0.000000614 0.000000664 29 6 0.000002677 -0.000000487 0.000000811 30 6 0.000002006 -0.000000402 0.000000584 31 6 0.000003148 -0.000000696 0.000000888 32 1 -0.000001661 -0.000000211 -0.000000762 33 1 -0.000002567 -0.000000640 -0.000001340 34 1 -0.000001921 0.000001417 -0.000000036 35 1 -0.000000224 0.000002641 0.000001260 36 1 0.000000693 -0.000000195 0.000000177 37 1 -0.000000832 -0.000000415 -0.000000552 38 1 0.000000222 -0.000000635 -0.000000230 39 1 0.000001406 -0.000000773 0.000000162 40 1 0.000003353 -0.000000435 0.000001101 41 1 0.000002163 -0.000000300 0.000000700 42 1 0.000000002 -0.000001086 -0.000000553 43 1 -0.000000878 -0.000001376 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001150 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 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 97 DE= -1.05D-11 DEPred=-2.26D-12 R= 4.63D+00 Trust test= 4.63D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00331 0.00516 0.00616 0.00966 Eigenvalues --- 0.01174 0.01334 0.01519 0.01630 0.01844 Eigenvalues --- 0.01874 0.01906 0.02011 0.02104 0.02120 Eigenvalues --- 0.02133 0.02151 0.02184 0.02190 0.02224 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02299 Eigenvalues --- 0.02357 0.02473 0.02482 0.02505 0.02611 Eigenvalues --- 0.02729 0.03617 0.04719 0.05336 0.05525 Eigenvalues --- 0.05737 0.06438 0.06521 0.07290 0.07445 Eigenvalues --- 0.07959 0.08348 0.09143 0.11942 0.12789 Eigenvalues --- 0.14297 0.15761 0.15874 0.15961 0.15991 Eigenvalues --- 0.16004 0.16008 0.16019 0.16068 0.16127 Eigenvalues --- 0.16156 0.16785 0.19880 0.21448 0.22088 Eigenvalues --- 0.22935 0.23008 0.23172 0.23679 0.23847 Eigenvalues --- 0.23937 0.24321 0.24775 0.24924 0.24978 Eigenvalues --- 0.25223 0.25748 0.25874 0.26220 0.26824 Eigenvalues --- 0.28707 0.29608 0.32932 0.34030 0.34786 Eigenvalues --- 0.34935 0.35418 0.35559 0.35770 0.35860 Eigenvalues --- 0.35882 0.35927 0.35957 0.36162 0.36348 Eigenvalues --- 0.36457 0.36568 0.36945 0.38334 0.40955 Eigenvalues --- 0.41271 0.41502 0.42721 0.42907 0.43027 Eigenvalues --- 0.43774 0.44924 0.46002 0.46308 0.46403 Eigenvalues --- 0.47048 0.47267 0.47524 0.47761 0.50448 Eigenvalues --- 0.50555 0.52274 0.52308 0.52609 0.53469 Eigenvalues --- 0.53872 0.55016 0.56149 0.57811 0.57926 Eigenvalues --- 0.60971 0.67118 1.28854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.10195004D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.67044133D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 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2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 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-0.00005 -0.00005 0.06411 D82 -3.07637 -0.00000 0.00000 -0.00004 -0.00004 -3.07641 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.178453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233579 5.343779 7.762172 2 9 0 -0.194413 7.364146 1.412226 3 9 0 2.991345 10.101034 4.849272 4 8 0 2.755394 5.899210 5.089572 5 1 0 1.812195 5.708049 5.018233 6 7 0 4.877954 6.224332 1.533469 7 7 0 4.822023 8.232280 2.564651 8 7 0 4.703352 7.230568 3.463962 9 7 0 1.900429 7.716657 8.766761 10 7 0 -0.131175 9.169927 15.925974 11 6 0 4.927760 7.576517 1.427348 12 6 0 4.727056 6.045538 2.830285 13 6 0 4.437392 7.514119 4.849483 14 6 0 2.941739 7.292269 5.172581 15 6 0 2.057497 8.057053 4.146135 16 6 0 1.276719 7.346034 3.235943 17 6 0 0.554444 8.056566 2.294868 18 6 0 0.537346 9.448217 2.270986 19 6 0 1.343641 10.155233 3.146613 20 6 0 2.095431 9.442814 4.036932 21 6 0 2.587094 7.820919 6.500032 22 6 0 2.230953 7.104865 7.620928 23 6 0 1.795344 5.502574 9.373658 24 6 0 1.660194 6.847936 9.749144 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083390 6.438392 12.146895 27 6 0 0.720674 6.909106 13.394992 28 6 0 0.549306 8.281627 13.593527 29 6 0 0.744368 9.176113 12.536724 30 6 0 1.106509 8.695388 11.293536 31 6 0 0.173845 8.771805 14.881147 32 1 0 5.052067 8.090978 0.489003 33 1 0 4.635071 5.108510 3.351009 34 1 0 1.258577 6.267405 3.203874 35 1 0 -0.148973 9.934290 1.583844 36 1 0 2.595201 8.894971 6.619389 37 1 0 1.646568 4.628498 9.985834 38 1 0 1.216315 5.374983 12.012062 39 1 0 0.571054 6.221919 14.214367 40 1 0 0.611048 10.236051 12.695257 41 1 0 1.258945 9.376329 10.469670 42 1 0 4.715619 8.544813 5.032922 43 1 0 5.023335 6.850336 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823843 5.200268 5.438994 4.154135 4.670011 7 N 6.485191 5.219805 3.473199 4.011159 4.631509 8 N 5.304183 5.311832 3.617959 2.865251 3.618371 9 N 2.598218 7.655183 4.714030 4.189964 4.253676 10 N 9.320897 14.625790 11.546013 11.681501 11.607760 11 C 7.236969 5.126596 4.672521 4.576507 5.108069 12 C 5.570763 5.288712 4.851397 3.002206 3.660250 13 C 4.248638 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354641 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479170 17 C 6.330097 1.348810 4.079622 4.160378 3.809749 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670653 4.151783 2.852438 2.983367 23 C 1.677543 8.414807 6.560969 4.408220 4.360301 24 C 2.557209 8.556299 6.030203 4.879667 4.868672 25 C 3.983338 9.783431 7.036878 6.335878 6.299929 26 C 4.663358 10.850019 8.385138 7.272696 7.202942 27 C 6.038857 12.026268 9.400728 8.610457 8.532529 28 C 6.743325 12.238423 9.259363 9.102746 9.041784 29 C 6.300863 11.310128 8.062338 8.381073 8.348379 30 C 4.997409 10.055093 6.859809 7.001899 6.985815 31 C 8.165395 13.547287 10.504460 10.525737 10.456954 32 H 8.269822 5.376446 5.224829 5.589614 6.057148 33 H 5.028009 5.671922 5.465521 2.679738 3.332824 34 H 4.752030 2.554217 4.517359 2.435547 1.977693 35 H 8.057362 2.576267 4.533478 6.083366 5.788119 36 H 3.748025 6.102451 2.178263 3.367578 3.651475 37 H 2.408502 9.185845 7.625047 5.178569 5.086248 38 H 4.370053 10.876739 8.763096 7.110868 7.027065 39 H 6.720561 12.875769 10.421629 9.388150 9.293728 40 H 7.134582 11.670621 8.200215 9.014036 8.993456 41 H 4.953980 9.391402 5.925815 6.578386 6.593977 42 H 4.884254 6.213842 2.329951 3.293160 4.059226 43 H 3.905509 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280696 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033011 16 C 4.138300 3.715541 3.436152 5.578201 12.897504 17 C 4.757053 4.279706 4.388905 6.619110 13.693674 18 C 5.456945 4.463541 4.867933 6.859402 13.674175 19 C 5.526807 4.016910 4.465651 6.151645 12.901859 20 C 4.936435 3.326756 3.467503 5.038743 12.098824 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273391 10.441015 9.440603 3.704972 4.818494 27 C 12.587598 11.656249 10.704692 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119041 10.814819 10.088296 4.204653 3.500518 30 C 10.751224 9.498049 8.739863 2.823617 4.818354 31 C 14.379804 13.175459 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603868 14.047845 34 H 3.986477 4.119161 3.586335 5.784291 13.122799 35 H 6.247905 5.345055 5.864300 7.791806 14.362495 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658297 3.329761 7.685714 38 H 11.132380 10.508037 9.416615 4.059978 5.615695 39 H 13.392332 12.562968 11.561335 5.803265 3.480441 40 H 12.604994 11.152425 10.535497 4.841790 3.482104 41 H 10.143372 8.746067 8.096183 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748967 11.939043 43 H 4.000195 3.234112 2.078038 4.614615 11.875702 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982603 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709539 3.552691 2.554554 1.394135 17 C 4.484298 4.662788 4.679486 3.816354 2.384609 18 C 4.846723 5.426299 5.059619 4.341483 2.786105 19 C 4.738308 5.332651 4.409824 3.854222 2.431254 20 C 4.279612 4.463511 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789602 7.190652 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035971 6.991596 6.140968 7.019843 26 C 11.444788 10.011486 8.103008 7.267985 8.220772 27 C 12.703130 11.331809 9.338402 8.525724 9.415212 28 C 12.949284 11.760148 9.600239 8.809931 9.569654 29 C 11.978218 10.948847 8.688747 7.912515 8.566130 30 C 10.639336 9.578971 7.349557 6.542392 7.238590 31 C 14.318978 13.167671 10.972415 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198781 4.726861 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495589 3.790407 2.785532 2.174619 35 H 5.599715 6.360162 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903961 2.186777 2.666123 37 H 9.628328 7.918288 6.519019 5.651596 6.784241 38 H 11.430561 9.852917 8.139642 7.309690 8.353076 39 H 13.576585 12.120263 10.213687 9.408490 10.341495 40 H 12.356087 11.481272 9.143631 8.407652 8.940231 41 H 9.922858 9.026748 6.719885 5.935844 6.508861 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494087 5.664216 6.081241 5.487401 4.281285 23 C 6.429530 7.627056 8.221837 7.786357 6.640496 24 C 6.543465 7.632149 7.996568 7.391335 6.289053 25 C 7.848107 8.849335 9.095725 8.427534 7.403940 26 C 8.959143 9.998035 10.338800 9.741032 8.707599 27 C 10.183632 11.160513 11.411582 10.768226 9.791982 28 C 10.425162 11.300902 11.382487 10.643279 9.750250 29 C 9.494056 10.304614 10.271430 9.460020 8.610631 30 C 8.171568 9.038191 9.071775 8.280080 7.361719 31 C 11.783884 12.612330 12.633520 11.873567 11.033574 32 H 4.727989 4.846746 5.039868 5.007641 4.812168 33 H 4.037114 5.143733 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686816 37 H 7.285795 8.490898 9.164003 8.798381 7.666065 38 H 8.994940 10.102120 10.580208 10.072894 8.995709 39 H 11.058362 12.059878 12.371519 11.771279 10.783231 40 H 9.913321 10.626451 10.454260 9.577047 8.820386 41 H 7.513269 8.310565 8.230692 7.364851 6.487237 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633327 5.291260 6.670205 7.267161 8.716181 34 H 3.878533 4.599698 6.240137 6.583226 7.950671 35 H 6.010100 7.079271 9.170696 8.914639 9.955210 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736315 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870073 7.065289 43 H 2.813237 3.526823 5.232945 5.433395 6.755132 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664638 13.857841 12.840614 11.518275 33 H 9.578655 10.929146 11.474812 10.773129 9.402137 34 H 8.946370 10.225458 10.606839 9.789130 8.447535 35 H 11.194555 12.223389 12.142956 11.015374 9.868598 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204856 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260671 9.410597 9.524252 8.513307 7.227975 43 H 7.753558 9.007581 9.373753 8.572755 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894431 4.154526 0.000000 34 H 11.991971 5.008643 3.572870 0.000000 35 H 13.351923 5.625593 7.021261 4.248734 0.000000 36 H 8.610156 6.653136 5.401913 4.511807 5.828154 37 H 6.580273 10.666582 7.292630 6.987956 10.097961 38 H 4.566924 12.444698 9.315188 8.853382 11.462941 39 H 2.665387 14.558793 11.651972 11.032031 13.184469 40 H 2.667073 13.164977 11.392954 10.308045 11.141463 41 H 4.583015 10.754237 8.960348 7.902987 9.013959 42 H 10.847431 4.578904 3.826683 4.525830 6.122993 43 H 10.749845 5.144615 2.779309 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201808 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530814 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426229 10.337900 8.855459 43 H 3.372047 6.051969 7.701667 9.822278 9.108607 41 42 43 41 H 0.000000 42 H 6.496017 0.000000 43 H 6.740260 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827666479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475748842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000042 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2896 1245. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001097 -0.000000191 -0.000000572 2 9 -0.000001810 0.000002699 0.000000644 3 9 0.000000830 -0.000000072 0.000000293 4 8 -0.000001530 0.000000052 -0.000000579 5 1 -0.000001725 0.000000665 -0.000000323 6 7 -0.000002363 -0.000000329 -0.000001216 7 7 -0.000000977 -0.000000572 -0.000000639 8 7 -0.000001215 -0.000000758 -0.000000933 9 7 0.000000657 -0.000000237 0.000000076 10 7 0.000003714 -0.000000760 0.000001065 11 6 -0.000001706 -0.000000360 -0.000000869 12 6 -0.000002266 -0.000000520 -0.000001027 13 6 -0.000000680 -0.000000869 -0.000000642 14 6 -0.000000767 -0.000000048 -0.000000259 15 6 -0.000000539 0.000000703 0.000000140 16 6 -0.000001267 0.000001408 0.000000183 17 6 -0.000001122 0.000002116 0.000000632 18 6 -0.000000298 0.000002044 0.000000937 19 6 0.000000371 0.000001297 0.000000858 20 6 0.000000306 0.000000819 0.000000505 21 6 0.000000053 -0.000000181 -0.000000176 22 6 -0.000000044 -0.000000263 -0.000000106 23 6 -0.000000493 -0.000000382 -0.000000404 24 6 0.000000382 -0.000000387 0.000000049 25 6 0.000001132 -0.000000421 0.000000189 26 6 0.000000910 -0.000000597 0.000000069 27 6 0.000001580 -0.000000630 0.000000285 28 6 0.000002475 -0.000000639 0.000000619 29 6 0.000002649 -0.000000489 0.000000839 30 6 0.000001999 -0.000000421 0.000000570 31 6 0.000003106 -0.000000682 0.000000905 32 1 -0.000001651 -0.000000216 -0.000000774 33 1 -0.000002585 -0.000000645 -0.000001340 34 1 -0.000001936 0.000001415 -0.000000040 35 1 -0.000000231 0.000002653 0.000001259 36 1 0.000000684 -0.000000168 0.000000193 37 1 -0.000000837 -0.000000428 -0.000000524 38 1 0.000000245 -0.000000653 -0.000000247 39 1 0.000001415 -0.000000778 0.000000166 40 1 0.000003345 -0.000000438 0.000001096 41 1 0.000002148 -0.000000294 0.000000694 42 1 0.000000003 -0.000001067 -0.000000554 43 1 -0.000000863 -0.000001372 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003714 RMS 0.000001150 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 0.000000021 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 98 DE= 6.37D-12 DEPred=-4.18D-12 R=-1.52D+00 Trust test=-1.52D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00094 0.00341 0.00520 0.00616 0.00962 Eigenvalues --- 0.01176 0.01335 0.01519 0.01630 0.01843 Eigenvalues --- 0.01873 0.01905 0.02014 0.02102 0.02120 Eigenvalues --- 0.02133 0.02150 0.02184 0.02190 0.02225 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02300 Eigenvalues --- 0.02354 0.02472 0.02483 0.02505 0.02596 Eigenvalues --- 0.02729 0.03616 0.04718 0.05345 0.05523 Eigenvalues --- 0.05743 0.06444 0.06543 0.07301 0.07437 Eigenvalues --- 0.07960 0.08346 0.09137 0.11928 0.12783 Eigenvalues --- 0.14248 0.15764 0.15874 0.15962 0.15989 Eigenvalues --- 0.16004 0.16008 0.16020 0.16067 0.16123 Eigenvalues --- 0.16156 0.16788 0.19901 0.21404 0.22084 Eigenvalues --- 0.22930 0.23009 0.23181 0.23688 0.23846 Eigenvalues --- 0.23942 0.24319 0.24782 0.24920 0.24976 Eigenvalues --- 0.25230 0.25740 0.25875 0.26216 0.26825 Eigenvalues --- 0.28704 0.29612 0.32926 0.33993 0.34777 Eigenvalues --- 0.34939 0.35427 0.35559 0.35770 0.35861 Eigenvalues --- 0.35882 0.35926 0.35957 0.36162 0.36349 Eigenvalues --- 0.36458 0.36566 0.36954 0.38356 0.40955 Eigenvalues --- 0.41258 0.41523 0.42709 0.42912 0.43030 Eigenvalues --- 0.43755 0.44919 0.46008 0.46325 0.46401 Eigenvalues --- 0.47055 0.47268 0.47525 0.47774 0.50447 Eigenvalues --- 0.50565 0.52250 0.52321 0.52606 0.53465 Eigenvalues --- 0.53896 0.54998 0.56168 0.57821 0.57951 Eigenvalues --- 0.60982 0.67135 1.28852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.61674051D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.42100873D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08788 0.00000 0.00000 0.00004 0.00004 -3.08784 D80 0.05478 0.00000 0.00000 0.00004 0.00004 0.05482 D81 0.06411 0.00000 0.00000 0.00004 0.00004 0.06416 D82 -3.07641 0.00000 0.00000 0.00004 0.00004 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.281622D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233561 5.343779 7.762168 2 9 0 -0.194404 7.364166 1.412211 3 9 0 2.991353 10.101033 4.849275 4 8 0 2.755379 5.899211 5.089570 5 1 0 1.812179 5.708054 5.018228 6 7 0 4.877955 6.224322 1.533475 7 7 0 4.822032 8.232270 2.564657 8 7 0 4.703350 7.230558 3.463967 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131159 9.169923 15.925981 11 6 0 4.927771 7.576506 1.427355 12 6 0 4.727049 6.045528 2.830290 13 6 0 4.437386 7.514111 4.849487 14 6 0 2.941731 7.292269 5.172581 15 6 0 2.057497 8.057058 4.146132 16 6 0 1.276720 7.346044 3.235935 17 6 0 0.554452 8.056581 2.294857 18 6 0 0.537361 9.448232 2.270978 19 6 0 1.343655 10.155243 3.146609 20 6 0 2.095439 9.442819 4.036930 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230942 7.104865 7.620927 23 6 0 1.795329 5.502575 9.373655 24 6 0 1.660187 6.847937 9.749143 25 6 0 1.278786 7.323853 11.084019 26 6 0 1.083437 6.438395 12.146907 27 6 0 0.720725 6.909108 13.395005 28 6 0 0.549312 8.281624 13.593531 29 6 0 0.744326 9.176108 12.536716 30 6 0 1.106463 8.695384 11.293526 31 6 0 0.173856 8.771802 14.881153 32 1 0 5.052086 8.090967 0.489010 33 1 0 4.635055 5.108500 3.351014 34 1 0 1.258573 6.267415 3.203865 35 1 0 -0.148953 9.934309 1.583833 36 1 0 2.595197 8.894971 6.619388 37 1 0 1.646547 4.628500 9.985831 38 1 0 1.216400 5.374990 12.012081 39 1 0 0.571144 6.221924 14.214389 40 1 0 0.610970 10.236043 12.695241 41 1 0 1.258861 9.376323 10.469652 42 1 0 4.715618 8.544803 5.032928 43 1 0 5.023324 6.850325 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200267 5.438997 4.154135 4.670013 7 N 6.485190 5.219805 3.473203 4.011160 4.631510 8 N 5.304180 5.311831 3.617961 2.865251 3.618372 9 N 2.598219 7.655191 4.714029 4.189964 4.253678 10 N 9.320896 14.625808 11.546015 11.681501 11.607763 11 C 7.236967 5.126596 4.672525 4.576508 5.108071 12 C 5.570759 5.288710 4.851398 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812637 19 C 6.726478 3.628205 2.370003 4.886908 4.847675 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670659 4.151783 2.852438 2.983368 23 C 1.677543 8.414817 6.560969 4.408220 4.360304 24 C 2.557208 8.556310 6.030203 4.879667 4.868674 25 C 3.983337 9.783445 7.036878 6.335878 6.299931 26 C 4.663357 10.850052 8.385135 7.272696 7.202952 27 C 6.038856 12.026300 9.400726 8.610457 8.532538 28 C 6.743324 12.238439 9.259364 9.102745 9.041787 29 C 6.300862 11.310126 8.062343 8.381072 8.348375 30 C 4.997409 10.055087 6.859813 7.001899 6.985810 31 C 8.165394 13.547304 10.504462 10.525737 10.456957 32 H 8.269822 5.376448 5.224834 5.589616 6.057151 33 H 5.028003 5.671918 5.465522 2.679735 3.332821 34 H 4.752035 2.554217 4.517358 2.435547 1.977695 35 H 8.057367 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408503 9.185855 7.625046 5.178570 5.086251 38 H 4.370052 10.876785 8.763090 7.110867 7.027081 39 H 6.720560 12.875813 10.421625 9.388150 9.293741 40 H 7.134581 11.670607 8.200222 9.014036 8.993449 41 H 4.953979 9.391378 5.925822 6.578385 6.593965 42 H 4.884252 6.213840 2.329951 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521340 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033018 16 C 4.138300 3.715542 3.436150 5.578207 12.897516 17 C 4.757053 4.279707 4.388905 6.619118 13.693689 18 C 5.456947 4.463543 4.867933 6.859409 13.674190 19 C 5.526809 4.016914 4.465652 6.151650 12.901871 20 C 4.936437 3.326759 3.467504 5.038746 12.098832 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455289 7.935655 6.809326 2.298158 7.752017 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273381 10.441005 9.440589 3.704971 4.818494 27 C 12.587589 11.656240 10.704679 4.844014 3.498975 28 C 12.977464 11.827706 10.998583 5.044046 2.586975 29 C 12.119044 10.814826 10.088301 4.204654 3.500518 30 C 10.751228 9.498057 8.739869 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603863 14.047838 34 H 3.986476 4.119160 3.586333 5.784297 13.122810 35 H 6.247908 5.345057 5.864300 7.791814 14.362513 36 H 6.181413 4.673202 4.143822 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685710 38 H 11.132364 10.508019 9.416592 4.059976 5.615696 39 H 13.392319 12.562954 11.561317 5.803264 3.480441 40 H 12.605003 11.152438 10.535508 4.841792 3.482103 41 H 10.143382 8.746084 8.096198 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875692 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709537 3.552691 2.554554 1.394135 17 C 4.484300 4.662787 4.679486 3.816354 2.384609 18 C 4.846727 5.426298 5.059618 4.341483 2.786106 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444780 10.011473 8.102991 7.267983 8.220782 27 C 12.703122 11.331797 9.338388 8.525723 9.415223 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978224 10.948850 8.688752 7.912517 8.566131 30 C 10.639343 9.578974 7.349564 6.542394 7.238589 31 C 14.318977 13.167666 10.972410 10.203260 10.922438 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495586 3.790406 2.785532 2.174619 35 H 5.599718 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651597 6.784245 38 H 11.430546 9.852897 8.139616 7.309685 8.353089 39 H 13.576573 12.120247 10.213666 9.408487 10.341508 40 H 12.356099 11.481280 9.143644 8.407656 8.940229 41 H 9.922871 9.026758 6.719903 5.935848 6.508854 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973371 4.270905 2.989840 22 C 4.494091 5.664221 6.081245 5.487404 4.281287 23 C 6.429537 7.627064 8.221845 7.786362 6.640499 24 C 6.543473 7.632159 7.996576 7.391341 6.289056 25 C 7.848116 8.849346 9.095736 8.427542 7.403945 26 C 8.959163 9.998061 10.338825 9.741049 8.707607 27 C 10.183651 11.160539 11.411607 10.768243 9.791992 28 C 10.425172 11.300915 11.382501 10.643289 9.750256 29 C 9.494056 10.304613 10.271430 9.460021 8.610633 30 C 8.171565 9.038187 9.071772 8.280079 7.361719 31 C 11.783895 12.612344 12.633535 11.873578 11.033581 32 H 4.727991 4.846749 5.039874 5.007647 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285802 8.490906 9.164010 8.798386 7.666068 38 H 8.994967 10.102156 10.580241 10.072915 8.995720 39 H 11.058388 12.059913 12.371552 11.771301 10.783242 40 H 9.913314 10.626440 10.454250 9.577042 8.820386 41 H 7.513255 8.310546 8.230674 7.364840 6.487233 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939827 11.272997 33 H 4.633324 5.291256 6.670198 7.267154 8.716174 34 H 3.878535 4.599702 6.240144 6.583234 7.950680 35 H 6.010102 7.079276 9.170705 8.914649 9.955222 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704206 2.736313 2.159458 39 H 8.132167 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232937 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425285 13.664633 13.857842 12.840621 11.518282 33 H 9.578640 10.929132 11.474805 10.773130 9.402138 34 H 8.946391 10.225478 10.606849 9.789129 8.447532 35 H 11.194584 12.223419 12.142972 11.015373 9.868593 36 H 6.234873 7.305223 7.293867 6.206410 4.909554 37 H 2.874554 4.204854 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260653 9.410580 9.524247 8.513316 7.227985 43 H 7.753532 9.007557 9.373743 8.572761 7.247294 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991982 5.008644 3.572866 0.000000 35 H 13.351941 5.625598 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828155 37 H 6.580270 10.666582 7.292625 6.987964 10.097970 38 H 4.566925 12.444685 9.315166 8.853411 11.462981 39 H 2.665387 14.558784 11.651953 11.032057 13.184509 40 H 2.667073 13.164989 11.392960 10.308037 11.141450 41 H 4.583015 10.754250 8.960357 7.902972 9.013937 42 H 10.847427 4.578904 3.826683 4.525829 6.122991 43 H 10.749836 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201810 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103903 4.788132 4.288538 4.944314 2.472272 42 H 2.671266 7.020532 8.426199 10.337875 8.855477 43 H 3.372047 6.051962 7.701627 9.822246 9.108623 41 42 43 41 H 0.000000 42 H 6.496042 0.000000 43 H 6.740284 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825763656 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473846044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000041 0.000023 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2541. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 762 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1217 918. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001076 -0.000000253 -0.000000539 2 9 -0.000001813 0.000002712 0.000000669 3 9 0.000000905 0.000000019 0.000000373 4 8 -0.000001567 0.000000086 -0.000000584 5 1 -0.000001707 0.000000651 -0.000000335 6 7 -0.000002477 -0.000000358 -0.000001142 7 7 -0.000000937 -0.000000556 -0.000000657 8 7 -0.000001276 -0.000000686 -0.000000854 9 7 0.000000636 -0.000000294 0.000000118 10 7 0.000003691 -0.000000759 0.000001065 11 6 -0.000001674 -0.000000372 -0.000000827 12 6 -0.000002142 -0.000000574 -0.000001179 13 6 -0.000000678 -0.000000873 -0.000000730 14 6 -0.000000688 -0.000000046 -0.000000326 15 6 -0.000000550 0.000000686 0.000000178 16 6 -0.000001262 0.000001395 0.000000224 17 6 -0.000001132 0.000002038 0.000000591 18 6 -0.000000314 0.000002048 0.000000926 19 6 0.000000379 0.000001471 0.000000838 20 6 0.000000207 0.000000654 0.000000447 21 6 -0.000000001 -0.000000139 -0.000000064 22 6 -0.000000093 -0.000000207 -0.000000129 23 6 -0.000000484 -0.000000363 -0.000000394 24 6 0.000000441 -0.000000359 -0.000000035 25 6 0.000001106 -0.000000461 0.000000204 26 6 0.000000903 -0.000000589 0.000000056 27 6 0.000001562 -0.000000673 0.000000274 28 6 0.000002448 -0.000000610 0.000000668 29 6 0.000002679 -0.000000483 0.000000804 30 6 0.000002007 -0.000000401 0.000000583 31 6 0.000003149 -0.000000694 0.000000896 32 1 -0.000001662 -0.000000211 -0.000000760 33 1 -0.000002567 -0.000000640 -0.000001340 34 1 -0.000001921 0.000001418 -0.000000038 35 1 -0.000000223 0.000002641 0.000001260 36 1 0.000000695 -0.000000196 0.000000175 37 1 -0.000000831 -0.000000414 -0.000000553 38 1 0.000000220 -0.000000634 -0.000000228 39 1 0.000001405 -0.000000774 0.000000162 40 1 0.000003354 -0.000000434 0.000001102 41 1 0.000002164 -0.000000301 0.000000701 42 1 0.000000001 -0.000001087 -0.000000552 43 1 -0.000000877 -0.000001378 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 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 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 99 DE= 3.91D-11 DEPred=-4.28D-12 R=-9.13D+00 Trust test=-9.13D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00096 0.00330 0.00514 0.00614 0.00966 Eigenvalues --- 0.01175 0.01334 0.01520 0.01630 0.01844 Eigenvalues --- 0.01875 0.01907 0.02010 0.02105 0.02120 Eigenvalues --- 0.02133 0.02152 0.02184 0.02190 0.02224 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02300 Eigenvalues --- 0.02358 0.02473 0.02482 0.02505 0.02617 Eigenvalues --- 0.02731 0.03619 0.04722 0.05334 0.05527 Eigenvalues --- 0.05738 0.06437 0.06518 0.07289 0.07448 Eigenvalues --- 0.07958 0.08348 0.09143 0.11941 0.12789 Eigenvalues --- 0.14313 0.15759 0.15872 0.15961 0.15992 Eigenvalues --- 0.16004 0.16008 0.16020 0.16068 0.16126 Eigenvalues --- 0.16157 0.16788 0.19876 0.21445 0.22089 Eigenvalues --- 0.22937 0.23010 0.23180 0.23677 0.23845 Eigenvalues --- 0.23940 0.24320 0.24778 0.24925 0.24978 Eigenvalues --- 0.25227 0.25755 0.25875 0.26219 0.26835 Eigenvalues --- 0.28709 0.29626 0.32932 0.34026 0.34787 Eigenvalues --- 0.34937 0.35416 0.35560 0.35770 0.35861 Eigenvalues --- 0.35882 0.35927 0.35958 0.36162 0.36349 Eigenvalues --- 0.36459 0.36569 0.36952 0.38336 0.40963 Eigenvalues --- 0.41267 0.41499 0.42719 0.42915 0.43041 Eigenvalues --- 0.43766 0.44914 0.46006 0.46309 0.46403 Eigenvalues --- 0.47054 0.47270 0.47522 0.47770 0.50465 Eigenvalues --- 0.50562 0.52282 0.52303 0.52616 0.53466 Eigenvalues --- 0.53877 0.55016 0.56144 0.57824 0.57926 Eigenvalues --- 0.60985 0.67114 1.28850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.31444133D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.62091482D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00005 -0.00005 -3.08789 D80 0.05482 -0.00000 0.00000 -0.00005 -0.00005 0.05477 D81 0.06416 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.665222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233582 5.343779 7.762173 2 9 0 -0.194414 7.364143 1.412228 3 9 0 2.991344 10.101034 4.849271 4 8 0 2.755397 5.899210 5.089573 5 1 0 1.812198 5.708048 5.018234 6 7 0 4.877954 6.224334 1.533468 7 7 0 4.822021 8.232282 2.564650 8 7 0 4.703352 7.230570 3.463961 9 7 0 1.900430 7.716657 8.766762 10 7 0 -0.131177 9.169927 15.925973 11 6 0 4.927758 7.576519 1.427347 12 6 0 4.727057 6.045539 2.830284 13 6 0 4.437393 7.514121 4.849482 14 6 0 2.941740 7.292270 5.172582 15 6 0 2.057497 8.057052 4.146136 16 6 0 1.276719 7.346032 3.235945 17 6 0 0.554443 8.056563 2.294869 18 6 0 0.537343 9.448215 2.270987 19 6 0 1.343638 10.155232 3.146614 20 6 0 2.095430 9.442813 4.036932 21 6 0 2.587096 7.820919 6.500032 22 6 0 2.230954 7.104865 7.620929 23 6 0 1.795346 5.502574 9.373658 24 6 0 1.660195 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083382 6.438391 12.146893 27 6 0 0.720664 6.909106 13.394989 28 6 0 0.549305 8.281627 13.593527 29 6 0 0.744376 9.176114 12.536725 30 6 0 1.106518 8.695389 11.293537 31 6 0 0.173843 8.771806 14.881147 32 1 0 5.052063 8.090980 0.489002 33 1 0 4.635075 5.108511 3.351009 34 1 0 1.258578 6.267403 3.203876 35 1 0 -0.148977 9.934286 1.583846 36 1 0 2.595202 8.894971 6.619389 37 1 0 1.646572 4.628498 9.985834 38 1 0 1.216299 5.374982 12.012058 39 1 0 0.571038 6.221919 14.214363 40 1 0 0.611062 10.236052 12.695260 41 1 0 1.258961 9.376330 10.469674 42 1 0 4.715619 8.544815 5.032922 43 1 0 5.023338 6.850338 5.481701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799903 4.446618 4.551622 0.965017 0.000000 6 N 6.823843 5.200267 5.438994 4.154134 4.670010 7 N 6.485191 5.219805 3.473198 4.011159 4.631508 8 N 5.304184 5.311833 3.617959 2.865251 3.618371 9 N 2.598218 7.655181 4.714030 4.189964 4.253676 10 N 9.320897 14.625786 11.546013 11.681501 11.607760 11 C 7.236969 5.126595 4.672520 4.576506 5.108068 12 C 5.570764 5.288712 4.851397 3.002207 3.660250 13 C 4.248639 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479170 17 C 6.330096 1.348810 4.079622 4.160377 3.809749 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816458 2.843827 2.389704 2.694516 22 C 1.766743 6.670652 4.151784 2.852438 2.983367 23 C 1.677543 8.414805 6.560970 4.408220 4.360301 24 C 2.557209 8.556296 6.030204 4.879667 4.868672 25 C 3.983338 9.783429 7.036878 6.335878 6.299928 26 C 4.663358 10.850014 8.385139 7.272696 7.202941 27 C 6.038857 12.026262 9.400728 8.610457 8.532527 28 C 6.743325 12.238420 9.259363 9.102746 9.041784 29 C 6.300863 11.310128 8.062338 8.381073 8.348380 30 C 4.997409 10.055094 6.859809 7.001899 6.985816 31 C 8.165395 13.547283 10.504460 10.525737 10.456953 32 H 8.269822 5.376445 5.224828 5.589614 6.057147 33 H 5.028010 5.671923 5.465522 2.679739 3.332824 34 H 4.752029 2.554217 4.517359 2.435546 1.977692 35 H 8.057361 2.576267 4.533478 6.083366 5.788118 36 H 3.748025 6.102451 2.178263 3.367578 3.651476 37 H 2.408502 9.185842 7.625047 5.178569 5.086248 38 H 4.370053 10.876730 8.763097 7.110868 7.027063 39 H 6.720561 12.875761 10.421629 9.388150 9.293725 40 H 7.134582 11.670624 8.200214 9.014036 8.993458 41 H 4.953980 9.391406 5.925814 6.578386 6.593979 42 H 4.884255 6.213842 2.329951 3.293160 4.059226 43 H 3.905510 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521343 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784116 14.312977 13 C 3.585191 2.425727 1.439029 4.671432 12.095544 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259092 3.189733 2.854643 4.635808 12.033010 16 C 4.138300 3.715540 3.436152 5.578200 12.897502 17 C 4.757052 4.279705 4.388905 6.619109 13.693671 18 C 5.456944 4.463540 4.867933 6.859401 13.674172 19 C 5.526806 4.016910 4.465651 6.151644 12.901857 20 C 4.936434 3.326755 3.467503 5.038742 12.098823 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935657 6.809331 2.298158 7.752019 24 C 8.845348 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273392 10.441017 9.440606 3.704972 4.818494 27 C 12.587599 11.656251 10.704694 4.844015 3.498975 28 C 12.977467 11.827707 10.998588 5.044045 2.586975 29 C 12.119040 10.814818 10.088295 4.204652 3.500519 30 C 10.751223 9.498048 8.739862 2.823616 4.818354 31 C 14.379805 13.175459 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319625 33 H 2.146509 3.226647 2.126159 6.603869 14.047846 34 H 3.986476 4.119160 3.586336 5.784290 13.122797 35 H 6.247905 5.345054 5.864300 7.791805 14.362491 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658297 3.329761 7.685715 38 H 11.132383 10.508041 9.416619 4.059979 5.615695 39 H 13.392334 12.562970 11.561338 5.803265 3.480441 40 H 12.604993 11.152423 10.535495 4.841789 3.482104 41 H 10.143370 8.746065 8.096180 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000195 3.234113 2.078038 4.614616 11.875704 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982603 3.592242 2.540350 1.555754 0.000000 16 C 4.080960 3.709539 3.552692 2.554554 1.394135 17 C 4.484297 4.662789 4.679486 3.816354 2.384609 18 C 4.846722 5.426299 5.059619 4.341483 2.786105 19 C 4.738307 5.332650 4.409824 3.854222 2.431254 20 C 4.279611 4.463511 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789602 7.190653 5.612032 4.708107 5.824180 24 C 8.969955 7.610526 5.671271 4.773333 5.745738 25 C 10.326186 9.035971 6.991597 6.140968 7.019842 26 C 11.444790 10.011489 8.103011 7.267986 8.220770 27 C 12.703131 11.331811 9.338405 8.525725 9.415211 28 C 12.949284 11.760149 9.600240 8.809931 9.569653 29 C 11.978216 10.948847 8.688746 7.912515 8.566129 30 C 10.639335 9.578970 7.349556 6.542391 7.238590 31 C 14.318978 13.167672 10.972416 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198781 4.726860 33 H 3.142801 1.075935 2.841031 3.309730 3.996252 34 H 4.281672 3.495589 3.790407 2.785532 2.174619 35 H 5.599713 6.360162 6.128325 5.423265 3.867540 36 H 5.842639 5.198210 2.903961 2.186777 2.666123 37 H 9.628328 7.918289 6.519020 5.651596 6.784240 38 H 11.430564 9.852921 8.139647 7.309691 8.353074 39 H 13.576587 12.120267 10.213691 9.408490 10.341492 40 H 12.356085 11.481271 9.143629 8.407652 8.940231 41 H 9.922855 9.026746 6.719882 5.935844 6.508862 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494086 5.664215 6.081240 5.487400 4.281285 23 C 6.429528 7.627054 8.221836 7.786356 6.640495 24 C 6.543464 7.632148 7.996566 7.391334 6.289052 25 C 7.848105 8.849333 9.095723 8.427533 7.403940 26 C 8.959139 9.998031 10.338796 9.741029 8.707597 27 C 10.183628 11.160509 11.411577 10.768223 9.791981 28 C 10.425160 11.300900 11.382485 10.643277 9.750249 29 C 9.494056 10.304614 10.271430 9.460020 8.610630 30 C 8.171568 9.038192 9.071776 8.280080 7.361719 31 C 11.783882 12.612327 12.633518 11.873565 11.033573 32 H 4.727987 4.846744 5.039866 5.007639 4.812166 33 H 4.037115 5.143734 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947822 4.854801 4.842464 3.900620 2.686817 37 H 7.285794 8.490896 9.164001 8.798380 7.666064 38 H 8.994935 10.102113 10.580201 10.072890 8.995707 39 H 11.058357 12.059872 12.371513 11.771276 10.783229 40 H 9.913322 10.626453 10.454261 9.577048 8.820386 41 H 7.513272 8.310569 8.230696 7.364853 6.487238 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502421 7.732752 9.810360 9.939827 11.272997 33 H 4.633327 5.291261 6.670206 7.267162 8.716182 34 H 3.878533 4.599697 6.240136 6.583225 7.950669 35 H 6.010100 7.079270 9.170694 8.914637 9.955208 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827426 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051877 5.870074 7.065290 43 H 2.813237 3.526824 5.232947 5.433397 6.755134 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664639 13.857841 12.840612 11.518274 33 H 9.578657 10.929149 11.474814 10.773129 9.402136 34 H 8.946367 10.225455 10.606838 9.789131 8.447536 35 H 11.194550 12.223383 12.142953 11.015374 9.868598 36 H 6.234876 7.305225 7.293866 6.206405 4.909550 37 H 2.874555 4.204856 5.250218 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260675 9.410600 9.524253 8.513306 7.227973 43 H 7.753563 9.007585 9.373755 8.572754 7.247285 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894433 4.154526 0.000000 34 H 11.991969 5.008642 3.572871 0.000000 35 H 13.351920 5.625591 7.021262 4.248734 0.000000 36 H 8.610156 6.653136 5.401914 4.511807 5.828154 37 H 6.580274 10.666582 7.292632 6.987955 10.097959 38 H 4.566924 12.444700 9.315192 8.853377 11.462933 39 H 2.665387 14.558795 11.651975 11.032026 13.184462 40 H 2.667073 13.164975 11.392954 10.308047 11.141465 41 H 4.583015 10.754234 8.960347 7.902989 9.013963 42 H 10.847432 4.578905 3.826683 4.525831 6.122993 43 H 10.749847 5.144615 2.779309 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103893 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426234 10.337904 8.855456 43 H 3.372047 6.051970 7.701674 9.822284 9.108605 41 42 43 41 H 0.000000 42 H 6.496013 0.000000 43 H 6.740256 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828141834 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476224187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000049 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1690 218. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001102 -0.000000181 -0.000000578 2 9 -0.000001810 0.000002695 0.000000637 3 9 0.000000811 -0.000000097 0.000000275 4 8 -0.000001519 0.000000044 -0.000000582 5 1 -0.000001731 0.000000668 -0.000000317 6 7 -0.000002329 -0.000000321 -0.000001235 7 7 -0.000000990 -0.000000571 -0.000000637 8 7 -0.000001201 -0.000000778 -0.000000958 9 7 0.000000660 -0.000000229 0.000000068 10 7 0.000003720 -0.000000760 0.000001062 11 6 -0.000001714 -0.000000359 -0.000000875 12 6 -0.000002300 -0.000000507 -0.000000990 13 6 -0.000000684 -0.000000867 -0.000000616 14 6 -0.000000783 -0.000000054 -0.000000242 15 6 -0.000000529 0.000000710 0.000000139 16 6 -0.000001270 0.000001411 0.000000170 17 6 -0.000001122 0.000002134 0.000000640 18 6 -0.000000296 0.000002033 0.000000938 19 6 0.000000371 0.000001270 0.000000864 20 6 0.000000335 0.000000854 0.000000523 21 6 0.000000064 -0.000000189 -0.000000208 22 6 -0.000000037 -0.000000273 -0.000000093 23 6 -0.000000490 -0.000000385 -0.000000415 24 6 0.000000372 -0.000000389 0.000000075 25 6 0.000001136 -0.000000411 0.000000180 26 6 0.000000912 -0.000000596 0.000000066 27 6 0.000001581 -0.000000622 0.000000286 28 6 0.000002483 -0.000000649 0.000000602 29 6 0.000002644 -0.000000488 0.000000846 30 6 0.000001998 -0.000000432 0.000000565 31 6 0.000003094 -0.000000677 0.000000919 32 1 -0.000001648 -0.000000217 -0.000000777 33 1 -0.000002592 -0.000000647 -0.000001339 34 1 -0.000001941 0.000001412 -0.000000040 35 1 -0.000000236 0.000002656 0.000001257 36 1 0.000000681 -0.000000160 0.000000198 37 1 -0.000000838 -0.000000432 -0.000000521 38 1 0.000000248 -0.000000656 -0.000000249 39 1 0.000001417 -0.000000779 0.000000169 40 1 0.000003344 -0.000000438 0.000001096 41 1 0.000002145 -0.000000292 0.000000694 42 1 0.000000005 -0.000001060 -0.000000555 43 1 -0.000000857 -0.000001371 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003720 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000028 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 100 DE= -6.09D-11 DEPred=-5.67D-12 R= 1.08D+01 Trust test= 1.08D+01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00094 0.00344 0.00520 0.00615 0.00959 Eigenvalues --- 0.01176 0.01335 0.01519 0.01630 0.01843 Eigenvalues --- 0.01873 0.01905 0.02015 0.02102 0.02120 Eigenvalues --- 0.02133 0.02150 0.02184 0.02190 0.02225 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02300 Eigenvalues --- 0.02355 0.02473 0.02483 0.02504 0.02599 Eigenvalues --- 0.02730 0.03617 0.04719 0.05346 0.05523 Eigenvalues --- 0.05741 0.06446 0.06547 0.07302 0.07437 Eigenvalues --- 0.07960 0.08346 0.09136 0.11926 0.12782 Eigenvalues --- 0.14242 0.15763 0.15872 0.15963 0.15988 Eigenvalues --- 0.16004 0.16007 0.16020 0.16067 0.16121 Eigenvalues --- 0.16157 0.16791 0.19905 0.21392 0.22083 Eigenvalues --- 0.22930 0.23011 0.23187 0.23686 0.23847 Eigenvalues --- 0.23942 0.24317 0.24784 0.24919 0.24976 Eigenvalues --- 0.25235 0.25742 0.25876 0.26214 0.26835 Eigenvalues --- 0.28704 0.29628 0.32923 0.33980 0.34775 Eigenvalues --- 0.34941 0.35426 0.35559 0.35770 0.35862 Eigenvalues --- 0.35883 0.35926 0.35958 0.36161 0.36350 Eigenvalues --- 0.36459 0.36567 0.36962 0.38352 0.40960 Eigenvalues --- 0.41254 0.41524 0.42700 0.42919 0.43042 Eigenvalues --- 0.43741 0.44911 0.46010 0.46328 0.46400 Eigenvalues --- 0.47061 0.47270 0.47524 0.47782 0.50460 Eigenvalues --- 0.50572 0.52243 0.52322 0.52611 0.53463 Eigenvalues --- 0.53902 0.54991 0.56170 0.57837 0.57957 Eigenvalues --- 0.60996 0.67133 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-9.84416502D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.37129191D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08789 0.00000 0.00000 0.00006 0.00006 -3.08783 D80 0.05477 0.00000 0.00000 0.00005 0.00005 0.05482 D81 0.06411 0.00000 0.00000 0.00006 0.00006 0.06416 D82 -3.07642 0.00000 0.00000 0.00006 0.00006 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.292680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233558 5.343779 7.762168 2 9 0 -0.194403 7.364168 1.412209 3 9 0 2.991354 10.101033 4.849275 4 8 0 2.755377 5.899211 5.089570 5 1 0 1.812177 5.708055 5.018227 6 7 0 4.877955 6.224320 1.533476 7 7 0 4.822033 8.232269 2.564658 8 7 0 4.703350 7.230557 3.463968 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131158 9.169922 15.925981 11 6 0 4.927772 7.576505 1.427356 12 6 0 4.727048 6.045527 2.830290 13 6 0 4.437386 7.514110 4.849488 14 6 0 2.941730 7.292269 5.172580 15 6 0 2.057497 8.057059 4.146131 16 6 0 1.276720 7.346045 3.235934 17 6 0 0.554453 8.056583 2.294856 18 6 0 0.537363 9.448234 2.270977 19 6 0 1.343657 10.155244 3.146609 20 6 0 2.095440 9.442820 4.036930 21 6 0 2.587085 7.820918 6.500031 22 6 0 2.230941 7.104865 7.620927 23 6 0 1.795327 5.502575 9.373655 24 6 0 1.660187 6.847937 9.749143 25 6 0 1.278786 7.323853 11.084019 26 6 0 1.083443 6.438395 12.146908 27 6 0 0.720731 6.909108 13.395007 28 6 0 0.549313 8.281624 13.593531 29 6 0 0.744320 9.176107 12.536715 30 6 0 1.106457 8.695384 11.293525 31 6 0 0.173857 8.771802 14.881153 32 1 0 5.052088 8.090966 0.489011 33 1 0 4.635053 5.108499 3.351014 34 1 0 1.258572 6.267417 3.203864 35 1 0 -0.148950 9.934312 1.583832 36 1 0 2.595197 8.894971 6.619389 37 1 0 1.646545 4.628500 9.985831 38 1 0 1.216410 5.374991 12.012084 39 1 0 0.571155 6.221925 14.214392 40 1 0 0.610961 10.236042 12.695240 41 1 0 1.258851 9.376322 10.469650 42 1 0 4.715618 8.544802 5.032928 43 1 0 5.023323 6.850323 5.481709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200267 5.438997 4.154135 4.670012 7 N 6.485190 5.219805 3.473203 4.011160 4.631510 8 N 5.304180 5.311830 3.617961 2.865250 3.618372 9 N 2.598219 7.655192 4.714029 4.189964 4.253678 10 N 9.320896 14.625810 11.546015 11.681501 11.607764 11 C 7.236967 5.126596 4.672525 4.576508 5.108071 12 C 5.570759 5.288709 4.851398 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062352 2.369872 3.618818 5.045753 4.812637 19 C 6.726478 3.628205 2.370003 4.886908 4.847675 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670660 4.151783 2.852438 2.983368 23 C 1.677543 8.414818 6.560969 4.408220 4.360305 24 C 2.557208 8.556311 6.030203 4.879667 4.868675 25 C 3.983337 9.783446 7.036878 6.335878 6.299932 26 C 4.663357 10.850055 8.385135 7.272696 7.202954 27 C 6.038856 12.026304 9.400726 8.610457 8.532539 28 C 6.743323 12.238441 9.259364 9.102746 9.041788 29 C 6.300862 11.310126 8.062343 8.381072 8.348375 30 C 4.997409 10.055087 6.859813 7.001899 6.985810 31 C 8.165394 13.547306 10.504462 10.525737 10.456957 32 H 8.269822 5.376448 5.224835 5.589616 6.057151 33 H 5.028003 5.671918 5.465522 2.679735 3.332821 34 H 4.752036 2.554217 4.517358 2.435547 1.977695 35 H 8.057367 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408503 9.185856 7.625046 5.178570 5.086252 38 H 4.370051 10.876790 8.763089 7.110867 7.027084 39 H 6.720560 12.875818 10.421625 9.388150 9.293743 40 H 7.134581 11.670606 8.200223 9.014036 8.993448 41 H 4.953979 9.391375 5.925823 6.578385 6.593964 42 H 4.884252 6.213839 2.329951 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671428 12.095537 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033019 16 C 4.138300 3.715541 3.436150 5.578208 12.897517 17 C 4.757053 4.279707 4.388904 6.619119 13.693691 18 C 5.456947 4.463543 4.867933 6.859410 13.674192 19 C 5.526809 4.016914 4.465652 6.151650 12.901872 20 C 4.936437 3.326759 3.467504 5.038746 12.098833 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455289 7.935655 6.809326 2.298158 7.752017 24 C 8.845344 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273380 10.441004 9.440588 3.704971 4.818494 27 C 12.587588 11.656239 10.704678 4.844014 3.498975 28 C 12.977464 11.827705 10.998583 5.044046 2.586975 29 C 12.119045 10.814827 10.088301 4.204654 3.500518 30 C 10.751228 9.498058 8.739870 2.823619 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603863 14.047837 34 H 3.986475 4.119160 3.586333 5.784298 13.122811 35 H 6.247907 5.345057 5.864300 7.791815 14.362516 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685710 38 H 11.132363 10.508016 9.416590 4.059976 5.615696 39 H 13.392318 12.562952 11.561315 5.803264 3.480441 40 H 12.605004 11.152440 10.535510 4.841792 3.482103 41 H 10.143383 8.746086 8.096200 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614608 11.875691 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709536 3.552690 2.554554 1.394135 17 C 4.484300 4.662787 4.679485 3.816354 2.384609 18 C 4.846727 5.426298 5.059618 4.341483 2.786106 19 C 4.738312 5.332651 4.409823 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610520 5.671265 4.773333 5.745744 25 C 10.326184 9.035965 6.991590 6.140968 7.019849 26 C 11.444779 10.011472 8.102990 7.267983 8.220784 27 C 12.703121 11.331796 9.338386 8.525723 9.415224 28 C 12.949283 11.760143 9.600234 8.809931 9.569661 29 C 11.978224 10.948851 8.688753 7.912517 8.566131 30 C 10.639344 9.578975 7.349565 6.542394 7.238589 31 C 14.318977 13.167666 10.972410 10.203260 10.922438 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281672 3.495585 3.790406 2.785532 2.174619 35 H 5.599718 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651597 6.784245 38 H 11.430544 9.852894 8.139613 7.309685 8.353091 39 H 13.576572 12.120245 10.213664 9.408487 10.341509 40 H 12.356100 11.481281 9.143646 8.407656 8.940229 41 H 9.922873 9.026760 6.719906 5.935849 6.508854 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494092 5.664221 6.081246 5.487404 4.281287 23 C 6.429537 7.627065 8.221845 7.786363 6.640499 24 C 6.543473 7.632160 7.996577 7.391341 6.289057 25 C 7.848117 8.849347 9.095737 8.427543 7.403946 26 C 8.959165 9.998064 10.338828 9.741051 8.707608 27 C 10.183653 11.160542 11.411610 10.768245 9.791993 28 C 10.425173 11.300917 11.382502 10.643290 9.750257 29 C 9.494056 10.304613 10.271430 9.460022 8.610633 30 C 8.171565 9.038186 9.071771 8.280079 7.361719 31 C 11.783896 12.612346 12.633537 11.873579 11.033581 32 H 4.727991 4.846749 5.039873 5.007647 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285803 8.490907 9.164011 8.798386 7.666068 38 H 8.994971 10.102160 10.580245 10.072918 8.995721 39 H 11.058391 12.059917 12.371556 11.771304 10.783244 40 H 9.913313 10.626439 10.454249 9.577042 8.820385 41 H 7.513253 8.310543 8.230672 7.364838 6.487232 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250744 2.783363 29 C 6.455531 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939827 11.272997 33 H 4.633324 5.291255 6.670198 7.267154 8.716174 34 H 3.878535 4.599703 6.240145 6.583235 7.950680 35 H 6.010102 7.079277 9.170706 8.914650 9.955224 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704206 2.736313 2.159458 39 H 8.132167 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465575 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051871 5.870067 7.065284 43 H 2.813235 3.526817 5.232937 5.433386 6.755122 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425284 13.664632 13.857842 12.840621 11.518283 33 H 9.578638 10.929131 11.474805 10.773130 9.402138 34 H 8.946393 10.225480 10.606850 9.789129 8.447531 35 H 11.194588 12.223422 12.142974 11.015373 9.868593 36 H 6.234873 7.305223 7.293867 6.206410 4.909555 37 H 2.874554 4.204853 5.250213 5.291668 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260651 9.410578 9.524247 8.513317 7.227986 43 H 7.753530 9.007555 9.373742 8.572762 7.247295 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991983 5.008644 3.572865 0.000000 35 H 13.351943 5.625598 7.021259 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511809 5.828156 37 H 6.580269 10.666582 7.292624 6.987964 10.097971 38 H 4.566925 12.444683 9.315163 8.853414 11.462986 39 H 2.665387 14.558783 11.651951 11.032060 13.184514 40 H 2.667073 13.164990 11.392961 10.308036 11.141449 41 H 4.583015 10.754252 8.960358 7.902970 9.013934 42 H 10.847426 4.578904 3.826683 4.525829 6.122991 43 H 10.749835 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585778 2.201810 0.000000 39 H 8.302169 4.645019 2.446184 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103904 4.788131 4.288538 4.944315 2.472272 42 H 2.671266 7.020532 8.426195 10.337873 8.855479 43 H 3.372047 6.051962 7.701622 9.822242 9.108625 41 42 43 41 H 0.000000 42 H 6.496045 0.000000 43 H 6.740287 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825612545 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473694932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000054 0.000030 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2694 2465. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001073 -0.000000250 -0.000000538 2 9 -0.000001813 0.000002713 0.000000667 3 9 0.000000909 0.000000020 0.000000376 4 8 -0.000001561 0.000000091 -0.000000582 5 1 -0.000001713 0.000000650 -0.000000333 6 7 -0.000002474 -0.000000358 -0.000001148 7 7 -0.000000940 -0.000000552 -0.000000653 8 7 -0.000001274 -0.000000686 -0.000000862 9 7 0.000000636 -0.000000292 0.000000116 10 7 0.000003692 -0.000000760 0.000001061 11 6 -0.000001676 -0.000000379 -0.000000819 12 6 -0.000002144 -0.000000569 -0.000001177 13 6 -0.000000680 -0.000000871 -0.000000728 14 6 -0.000000690 -0.000000048 -0.000000327 15 6 -0.000000544 0.000000676 0.000000188 16 6 -0.000001260 0.000001393 0.000000225 17 6 -0.000001132 0.000002043 0.000000592 18 6 -0.000000317 0.000002036 0.000000923 19 6 0.000000371 0.000001493 0.000000828 20 6 0.000000210 0.000000642 0.000000454 21 6 0.000000000 -0.000000136 -0.000000071 22 6 -0.000000098 -0.000000212 -0.000000126 23 6 -0.000000480 -0.000000369 -0.000000402 24 6 0.000000443 -0.000000354 -0.000000032 25 6 0.000001106 -0.000000458 0.000000200 26 6 0.000000899 -0.000000589 0.000000058 27 6 0.000001559 -0.000000665 0.000000273 28 6 0.000002448 -0.000000611 0.000000668 29 6 0.000002681 -0.000000489 0.000000810 30 6 0.000002010 -0.000000400 0.000000583 31 6 0.000003150 -0.000000695 0.000000895 32 1 -0.000001662 -0.000000211 -0.000000760 33 1 -0.000002568 -0.000000642 -0.000001340 34 1 -0.000001923 0.000001418 -0.000000041 35 1 -0.000000224 0.000002642 0.000001261 36 1 0.000000695 -0.000000196 0.000000176 37 1 -0.000000831 -0.000000416 -0.000000554 38 1 0.000000217 -0.000000635 -0.000000228 39 1 0.000001404 -0.000000774 0.000000162 40 1 0.000003355 -0.000000433 0.000001102 41 1 0.000002166 -0.000000300 0.000000701 42 1 0.000000002 -0.000001086 -0.000000552 43 1 -0.000000875 -0.000001380 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001150 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 0.000000017 Search for a local minimum. Step number 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 101 DE= -9.09D-12 DEPred=-7.29D-12 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 Eigenvalues --- 0.00097 0.00328 0.00513 0.00614 0.00966 Eigenvalues --- 0.01175 0.01333 0.01520 0.01630 0.01844 Eigenvalues --- 0.01875 0.01906 0.02010 0.02105 0.02120 Eigenvalues --- 0.02133 0.02152 0.02184 0.02190 0.02224 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02300 Eigenvalues --- 0.02361 0.02474 0.02482 0.02505 0.02628 Eigenvalues --- 0.02731 0.03620 0.04725 0.05333 0.05526 Eigenvalues --- 0.05732 0.06438 0.06516 0.07286 0.07449 Eigenvalues --- 0.07961 0.08351 0.09145 0.11937 0.12786 Eigenvalues --- 0.14320 0.15755 0.15870 0.15961 0.15992 Eigenvalues --- 0.16004 0.16007 0.16020 0.16067 0.16127 Eigenvalues --- 0.16156 0.16792 0.19874 0.21446 0.22089 Eigenvalues --- 0.22938 0.23011 0.23185 0.23672 0.23844 Eigenvalues --- 0.23934 0.24317 0.24778 0.24925 0.24978 Eigenvalues --- 0.25230 0.25760 0.25876 0.26218 0.26845 Eigenvalues --- 0.28694 0.29635 0.32936 0.34091 0.34789 Eigenvalues --- 0.34939 0.35412 0.35560 0.35769 0.35861 Eigenvalues --- 0.35883 0.35927 0.35958 0.36160 0.36350 Eigenvalues --- 0.36462 0.36575 0.36958 0.38321 0.40969 Eigenvalues --- 0.41253 0.41489 0.42712 0.42919 0.43057 Eigenvalues --- 0.43758 0.44907 0.46008 0.46309 0.46400 Eigenvalues --- 0.47062 0.47272 0.47519 0.47777 0.50480 Eigenvalues --- 0.50531 0.52280 0.52304 0.52628 0.53457 Eigenvalues --- 0.53865 0.55018 0.56138 0.57817 0.57931 Eigenvalues --- 0.61006 0.67191 1.28844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.52833558D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.72001069D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08783 -0.00000 0.00000 -0.00006 -0.00006 -3.08790 D80 0.05482 -0.00000 0.00000 -0.00006 -0.00006 0.05476 D81 0.06416 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.635963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233585 5.343779 7.762173 2 9 0 -0.194415 7.364140 1.412231 3 9 0 2.991343 10.101034 4.849271 4 8 0 2.755400 5.899210 5.089573 5 1 0 1.812201 5.708047 5.018234 6 7 0 4.877953 6.224335 1.533467 7 7 0 4.822019 8.232284 2.564649 8 7 0 4.703353 7.230571 3.463960 9 7 0 1.900431 7.716657 8.766762 10 7 0 -0.131180 9.169928 15.925972 11 6 0 4.927755 7.576520 1.427346 12 6 0 4.727058 6.045541 2.830283 13 6 0 4.437394 7.514122 4.849481 14 6 0 2.941742 7.292270 5.172582 15 6 0 2.057497 8.057051 4.146137 16 6 0 1.276719 7.346031 3.235946 17 6 0 0.554442 8.056561 2.294871 18 6 0 0.537341 9.448212 2.270989 19 6 0 1.343636 10.155230 3.146614 20 6 0 2.095429 9.442813 4.036933 21 6 0 2.587097 7.820919 6.500033 22 6 0 2.230956 7.104865 7.620929 23 6 0 1.795348 5.502574 9.373658 24 6 0 1.660197 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083375 6.438391 12.146891 27 6 0 0.720656 6.909106 13.394987 28 6 0 0.549304 8.281627 13.593526 29 6 0 0.744382 9.176115 12.536726 30 6 0 1.106525 8.695390 11.293539 31 6 0 0.173841 8.771806 14.881146 32 1 0 5.052058 8.090982 0.489000 33 1 0 4.635078 5.108513 3.351008 34 1 0 1.258579 6.267402 3.203878 35 1 0 -0.148979 9.934283 1.583847 36 1 0 2.595203 8.894972 6.619389 37 1 0 1.646575 4.628498 9.985835 38 1 0 1.216286 5.374981 12.012055 39 1 0 0.571024 6.221918 14.214359 40 1 0 0.611073 10.236054 12.695262 41 1 0 1.258973 9.376331 10.469676 42 1 0 4.715620 8.544816 5.032921 43 1 0 5.023340 6.850340 5.481699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092165 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799903 4.446618 4.551622 0.965017 0.000000 6 N 6.823843 5.200266 5.438993 4.154134 4.670009 7 N 6.485192 5.219804 3.473198 4.011158 4.631507 8 N 5.304185 5.311832 3.617959 2.865251 3.618371 9 N 2.598218 7.655180 4.714030 4.189964 4.253676 10 N 9.320897 14.625783 11.546012 11.681501 11.607760 11 C 7.236969 5.126593 4.672519 4.576506 5.108067 12 C 5.570765 5.288712 4.851397 3.002207 3.660250 13 C 4.248640 5.769822 2.963643 2.344076 3.190929 14 C 3.317241 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040965 2.343182 3.623920 2.777718 2.479169 17 C 6.330095 1.348810 4.079622 4.160377 3.809748 18 C 7.062345 2.369872 3.618818 5.045753 4.812635 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670651 4.151784 2.852438 2.983367 23 C 1.677543 8.414803 6.560970 4.408220 4.360301 24 C 2.557209 8.556295 6.030204 4.879667 4.868672 25 C 3.983338 9.783427 7.036879 6.335878 6.299928 26 C 4.663358 10.850009 8.385139 7.272696 7.202940 27 C 6.038857 12.026257 9.400728 8.610457 8.532526 28 C 6.743325 12.238417 9.259362 9.102746 9.041784 29 C 6.300863 11.310128 8.062337 8.381073 8.348380 30 C 4.997409 10.055094 6.859808 7.001899 6.985817 31 C 8.165395 13.547280 10.504460 10.525737 10.456953 32 H 8.269822 5.376443 5.224827 5.589613 6.057146 33 H 5.028011 5.671923 5.465522 2.679739 3.332825 34 H 4.752028 2.554217 4.517359 2.435546 1.977691 35 H 8.057360 2.576267 4.533478 6.083366 5.788118 36 H 3.748025 6.102451 2.178264 3.367578 3.651476 37 H 2.408501 9.185840 7.625047 5.178569 5.086248 38 H 4.370053 10.876723 8.763098 7.110868 7.027061 39 H 6.720561 12.875755 10.421630 9.388149 9.293724 40 H 7.134582 11.670626 8.200213 9.014036 8.993460 41 H 4.953980 9.391410 5.925813 6.578386 6.593981 42 H 4.884256 6.213842 2.329951 3.293160 4.059226 43 H 3.905511 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521344 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784116 14.312978 13 C 3.585191 2.425727 1.439029 4.671433 12.095545 14 C 4.258233 3.349684 2.454887 3.765974 11.340363 15 C 4.259092 3.189732 2.854643 4.635808 12.033009 16 C 4.138299 3.715540 3.436152 5.578199 12.897500 17 C 4.757051 4.279704 4.388905 6.619108 13.693669 18 C 5.456943 4.463539 4.867932 6.859400 13.674170 19 C 5.526805 4.016908 4.465651 6.151644 12.901856 20 C 4.936433 3.326754 3.467503 5.038742 12.098822 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838279 1.340324 8.877945 23 C 8.455294 7.935658 6.809332 2.298158 7.752019 24 C 8.845348 7.970603 6.993622 1.333216 6.837680 25 C 10.265279 9.271429 8.354737 2.431134 5.370337 26 C 11.273394 10.441019 9.440608 3.704972 4.818494 27 C 12.587600 11.656252 10.704696 4.844015 3.498975 28 C 12.977468 11.827708 10.998589 5.044045 2.586975 29 C 12.119039 10.814817 10.088294 4.204652 3.500519 30 C 10.751222 9.498047 8.739861 2.823616 4.818354 31 C 14.379805 13.175460 12.379177 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226647 2.126159 6.603870 14.047847 34 H 3.986476 4.119160 3.586336 5.784289 13.122795 35 H 6.247903 5.345053 5.864299 7.791804 14.362489 36 H 6.181411 4.673198 4.143822 2.546044 9.701610 37 H 9.188635 8.839950 7.658298 3.329761 7.685715 38 H 11.132386 10.508043 9.416623 4.059979 5.615695 39 H 13.392336 12.562973 11.561341 5.803265 3.480441 40 H 12.604992 11.152421 10.535493 4.841789 3.482104 41 H 10.143368 8.746062 8.096178 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939045 43 H 4.000195 3.234113 2.078038 4.614618 11.875705 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982602 3.592242 2.540350 1.555754 0.000000 16 C 4.080959 3.709539 3.552692 2.554554 1.394135 17 C 4.484295 4.662789 4.679486 3.816354 2.384609 18 C 4.846720 5.426298 5.059619 4.341483 2.786105 19 C 4.738305 5.332650 4.409824 3.854222 2.431254 20 C 4.279610 4.463511 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771680 5.504815 3.566060 2.556314 3.607066 23 C 8.789602 7.190654 5.612033 4.708107 5.824179 24 C 8.969955 7.610527 5.671272 4.773334 5.745737 25 C 10.326186 9.035972 6.991598 6.140969 7.019841 26 C 11.444791 10.011491 8.103014 7.267986 8.220769 27 C 12.703132 11.331813 9.338408 8.525725 9.415209 28 C 12.949284 11.760150 9.600241 8.809931 9.569652 29 C 11.978215 10.948847 8.688745 7.912514 8.566129 30 C 10.639334 9.578970 7.349555 6.542391 7.238590 31 C 14.318978 13.167673 10.972417 10.203260 10.922429 32 H 1.077318 3.125869 4.441213 5.198780 4.726859 33 H 3.142801 1.075935 2.841031 3.309730 3.996253 34 H 4.281671 3.495589 3.790407 2.785532 2.174619 35 H 5.599711 6.360162 6.128325 5.423265 3.867540 36 H 5.842638 5.198210 2.903961 2.186777 2.666123 37 H 9.628329 7.918290 6.519021 5.651596 6.784240 38 H 11.430566 9.852924 8.139652 7.309691 8.353072 39 H 13.576589 12.120269 10.213694 9.408490 10.341490 40 H 12.356084 11.481270 9.143627 8.407651 8.940232 41 H 9.922853 9.026744 6.719879 5.935843 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494085 5.664214 6.081239 5.487400 4.281284 23 C 6.429527 7.627052 8.221834 7.786356 6.640495 24 C 6.543462 7.632146 7.996565 7.391333 6.289052 25 C 7.848104 8.849331 9.095721 8.427532 7.403939 26 C 8.959136 9.998027 10.338792 9.741027 8.707596 27 C 10.183625 11.160505 11.411574 10.768221 9.791979 28 C 10.425158 11.300897 11.382483 10.643276 9.750248 29 C 9.494056 10.304614 10.271430 9.460020 8.610630 30 C 8.171568 9.038192 9.071776 8.280081 7.361719 31 C 11.783881 12.612325 12.633516 11.873564 11.033572 32 H 4.727986 4.846742 5.039864 5.007637 4.812165 33 H 4.037115 5.143735 6.065549 6.028659 5.070155 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947822 4.854801 4.842464 3.900620 2.686817 37 H 7.285792 8.490895 9.164000 8.798379 7.666064 38 H 8.994930 10.102108 10.580196 10.072887 8.995706 39 H 11.058353 12.059867 12.371508 11.771272 10.783227 40 H 9.913323 10.626454 10.454263 9.577049 8.820386 41 H 7.513274 8.310572 8.230699 7.364855 6.487239 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455527 5.537602 4.960285 3.745630 2.413882 30 C 5.092592 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502421 7.732752 9.810360 9.939827 11.272997 33 H 4.633328 5.291262 6.670208 7.267163 8.716184 34 H 3.878532 4.599696 6.240134 6.583223 7.950668 35 H 6.010100 7.079269 9.170693 8.914635 9.955206 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184184 4.827426 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936744 6.178772 5.902660 4.610815 3.394535 41 H 4.465567 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051878 5.870075 7.065291 43 H 2.813237 3.526825 5.232948 5.433399 6.755135 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664640 13.857840 12.840611 11.518272 33 H 9.578660 10.929152 11.474815 10.773130 9.402137 34 H 8.946363 10.225452 10.606836 9.789131 8.447536 35 H 11.194545 12.223379 12.142951 11.015374 9.868599 36 H 6.234877 7.305226 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260678 9.410603 9.524254 8.513305 7.227972 43 H 7.753567 9.007589 9.373757 8.572754 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211652 0.000000 33 H 12.894434 4.154526 0.000000 34 H 11.991968 5.008641 3.572872 0.000000 35 H 13.351918 5.625588 7.021262 4.248734 0.000000 36 H 8.610156 6.653135 5.401914 4.511807 5.828154 37 H 6.580275 10.666582 7.292633 6.987953 10.097958 38 H 4.566924 12.444702 9.315196 8.853372 11.462927 39 H 2.665387 14.558796 11.651979 11.032022 13.184456 40 H 2.667073 13.164973 11.392953 10.308048 11.141467 41 H 4.583015 10.754232 8.960346 7.902991 9.013967 42 H 10.847433 4.578905 3.826682 4.525831 6.122993 43 H 10.749849 5.144615 2.779308 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585787 2.201807 0.000000 39 H 8.302174 4.645020 2.446182 0.000000 40 H 6.530812 6.313314 4.946017 4.292149 0.000000 41 H 4.103892 4.788137 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426239 10.337908 8.855454 43 H 3.372047 6.051971 7.701681 9.822290 9.108603 41 42 43 41 H 0.000000 42 H 6.496009 0.000000 43 H 6.740252 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828639805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476722144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000060 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3140 516. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2448 1652. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001108 -0.000000160 -0.000000584 2 9 -0.000001810 0.000002690 0.000000626 3 9 0.000000788 -0.000000130 0.000000252 4 8 -0.000001500 0.000000033 -0.000000585 5 1 -0.000001743 0.000000671 -0.000000307 6 7 -0.000002283 -0.000000310 -0.000001267 7 7 -0.000001007 -0.000000570 -0.000000628 8 7 -0.000001180 -0.000000805 -0.000000999 9 7 0.000000665 -0.000000214 0.000000054 10 7 0.000003729 -0.000000763 0.000001054 11 6 -0.000001727 -0.000000362 -0.000000881 12 6 -0.000002345 -0.000000483 -0.000000934 13 6 -0.000000691 -0.000000865 -0.000000579 14 6 -0.000000809 -0.000000054 -0.000000221 15 6 -0.000000512 0.000000705 0.000000145 16 6 -0.000001273 0.000001416 0.000000153 17 6 -0.000001121 0.000002163 0.000000651 18 6 -0.000000296 0.000002013 0.000000937 19 6 0.000000365 0.000001244 0.000000867 20 6 0.000000373 0.000000898 0.000000548 21 6 0.000000081 -0.000000198 -0.000000259 22 6 -0.000000028 -0.000000296 -0.000000075 23 6 -0.000000485 -0.000000393 -0.000000432 24 6 0.000000355 -0.000000393 0.000000115 25 6 0.000001142 -0.000000394 0.000000167 26 6 0.000000914 -0.000000596 0.000000064 27 6 0.000001584 -0.000000609 0.000000287 28 6 0.000002495 -0.000000664 0.000000578 29 6 0.000002639 -0.000000488 0.000000855 30 6 0.000001999 -0.000000448 0.000000556 31 6 0.000003074 -0.000000666 0.000000946 32 1 -0.000001645 -0.000000219 -0.000000783 33 1 -0.000002600 -0.000000651 -0.000001339 34 1 -0.000001949 0.000001409 -0.000000042 35 1 -0.000000243 0.000002662 0.000001255 36 1 0.000000676 -0.000000149 0.000000205 37 1 -0.000000840 -0.000000437 -0.000000515 38 1 0.000000252 -0.000000661 -0.000000253 39 1 0.000001418 -0.000000782 0.000000172 40 1 0.000003342 -0.000000436 0.000001097 41 1 0.000002143 -0.000000288 0.000000693 42 1 0.000000008 -0.000001051 -0.000000557 43 1 -0.000000848 -0.000001371 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003729 RMS 0.000001151 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 0.000000038 Search for a local minimum. Step number 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 102 DE= 2.91D-11 DEPred=-8.64D-12 R=-3.37D+00 Trust test=-3.37D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 Eigenvalues --- 0.00094 0.00346 0.00521 0.00617 0.00956 Eigenvalues --- 0.01176 0.01335 0.01523 0.01629 0.01843 Eigenvalues --- 0.01872 0.01904 0.02015 0.02102 0.02120 Eigenvalues --- 0.02133 0.02151 0.02184 0.02190 0.02224 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02300 Eigenvalues --- 0.02356 0.02474 0.02482 0.02505 0.02606 Eigenvalues --- 0.02728 0.03644 0.04718 0.05347 0.05521 Eigenvalues --- 0.05733 0.06434 0.06562 0.07303 0.07422 Eigenvalues --- 0.07961 0.08353 0.09140 0.11854 0.12782 Eigenvalues --- 0.14216 0.15795 0.15872 0.15963 0.15994 Eigenvalues --- 0.16004 0.16008 0.16020 0.16071 0.16123 Eigenvalues --- 0.16155 0.16793 0.19957 0.21385 0.22088 Eigenvalues --- 0.22940 0.23023 0.23235 0.23703 0.23860 Eigenvalues --- 0.23976 0.24340 0.24784 0.24922 0.24980 Eigenvalues --- 0.25240 0.25741 0.25875 0.26225 0.26846 Eigenvalues --- 0.28692 0.29617 0.32971 0.34022 0.34775 Eigenvalues --- 0.34959 0.35419 0.35549 0.35776 0.35865 Eigenvalues --- 0.35885 0.35929 0.35961 0.36160 0.36351 Eigenvalues --- 0.36463 0.36568 0.36967 0.38233 0.40942 Eigenvalues --- 0.41211 0.41528 0.42690 0.42924 0.43058 Eigenvalues --- 0.43700 0.44915 0.46001 0.46337 0.46396 Eigenvalues --- 0.47027 0.47278 0.47530 0.47792 0.50316 Eigenvalues --- 0.50493 0.52245 0.52329 0.52616 0.53458 Eigenvalues --- 0.53958 0.54985 0.56022 0.57587 0.57926 Eigenvalues --- 0.61011 0.67224 1.28843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.69273574D-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= 9.42975081D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00001 -0.00001 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D79 -3.08790 0.00000 0.00000 0.00007 0.00007 -3.08783 D80 0.05476 0.00000 0.00000 0.00007 0.00007 0.05483 D81 0.06410 0.00000 0.00000 0.00007 0.00007 0.06417 D82 -3.07643 0.00000 0.00000 0.00007 0.00007 -3.07636 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.139460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233556 5.343779 7.762167 2 9 0 -0.194402 7.364171 1.412208 3 9 0 2.991355 10.101033 4.849276 4 8 0 2.755375 5.899211 5.089569 5 1 0 1.812175 5.708056 5.018226 6 7 0 4.877955 6.224319 1.533477 7 7 0 4.822034 8.232267 2.564658 8 7 0 4.703349 7.230555 3.463968 9 7 0 1.900422 7.716658 8.766761 10 7 0 -0.131156 9.169921 15.925982 11 6 0 4.927772 7.576503 1.427356 12 6 0 4.727047 6.045525 2.830291 13 6 0 4.437385 7.514109 4.849488 14 6 0 2.941729 7.292269 5.172580 15 6 0 2.057497 8.057059 4.146131 16 6 0 1.276720 7.346047 3.235934 17 6 0 0.554455 8.056585 2.294855 18 6 0 0.537365 9.448236 2.270975 19 6 0 1.343660 10.155246 3.146608 20 6 0 2.095441 9.442821 4.036930 21 6 0 2.587084 7.820918 6.500031 22 6 0 2.230940 7.104865 7.620926 23 6 0 1.795325 5.502575 9.373654 24 6 0 1.660186 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084019 26 6 0 1.083450 6.438396 12.146910 27 6 0 0.720738 6.909109 13.395009 28 6 0 0.549313 8.281624 13.593532 29 6 0 0.744314 9.176106 12.536714 30 6 0 1.106450 8.695383 11.293524 31 6 0 0.173859 8.771801 14.881154 32 1 0 5.052089 8.090964 0.489012 33 1 0 4.635051 5.108498 3.351015 34 1 0 1.258571 6.267418 3.203863 35 1 0 -0.148946 9.934314 1.583830 36 1 0 2.595196 8.894971 6.619389 37 1 0 1.646541 4.628500 9.985830 38 1 0 1.216423 5.374992 12.012087 39 1 0 0.571168 6.221925 14.214396 40 1 0 0.610949 10.236040 12.695237 41 1 0 1.258838 9.376321 10.469647 42 1 0 4.715618 8.544801 5.032929 43 1 0 5.023322 6.850322 5.481710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446621 4.551622 0.965017 0.000000 6 N 6.823839 5.200266 5.438998 4.154134 4.670012 7 N 6.485189 5.219804 3.473204 4.011160 4.631510 8 N 5.304180 5.311830 3.617961 2.865250 3.618371 9 N 2.598219 7.655193 4.714029 4.189964 4.253679 10 N 9.320896 14.625812 11.546016 11.681501 11.607764 11 C 7.236967 5.126595 4.672526 4.576508 5.108071 12 C 5.570759 5.288709 4.851399 3.002205 3.660249 13 C 4.248635 5.769820 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330103 1.348810 4.079622 4.160378 3.809751 18 C 7.062352 2.369872 3.618818 5.045753 4.812637 19 C 6.726478 3.628205 2.370003 4.886908 4.847675 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670660 4.151783 2.852438 2.983369 23 C 1.677543 8.414819 6.560969 4.408220 4.360305 24 C 2.557208 8.556312 6.030203 4.879667 4.868675 25 C 3.983337 9.783448 7.036879 6.335878 6.299933 26 C 4.663357 10.850060 8.385135 7.272696 7.202956 27 C 6.038856 12.026308 9.400726 8.610457 8.532541 28 C 6.743323 12.238443 9.259365 9.102745 9.041788 29 C 6.300862 11.310125 8.062344 8.381072 8.348374 30 C 4.997408 10.055085 6.859814 7.001898 6.985809 31 C 8.165394 13.547308 10.504463 10.525737 10.456958 32 H 8.269821 5.376447 5.224835 5.589616 6.057151 33 H 5.028002 5.671917 5.465522 2.679735 3.332821 34 H 4.752036 2.554217 4.517358 2.435547 1.977695 35 H 8.057368 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408503 9.185857 7.625047 5.178570 5.086252 38 H 4.370051 10.876797 8.763088 7.110867 7.027086 39 H 6.720560 12.875824 10.421625 9.388150 9.293745 40 H 7.134581 11.670603 8.200224 9.014036 8.993447 41 H 4.953979 9.391371 5.925824 6.578385 6.593962 42 H 4.884252 6.213839 2.329951 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506864 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784111 14.312970 13 C 3.585191 2.425727 1.439029 4.671427 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635814 12.033020 16 C 4.138300 3.715541 3.436150 5.578208 12.897518 17 C 4.757053 4.279707 4.388904 6.619120 13.693693 18 C 5.456947 4.463543 4.867932 6.859411 13.674195 19 C 5.526809 4.016914 4.465652 6.151651 12.901874 20 C 4.936437 3.326759 3.467504 5.038747 12.098834 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838275 1.340324 8.877945 23 C 8.455289 7.935654 6.809325 2.298158 7.752017 24 C 8.845344 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273379 10.441002 9.440586 3.704971 4.818494 27 C 12.587587 11.656237 10.704676 4.844014 3.498975 28 C 12.977464 11.827705 10.998582 5.044046 2.586975 29 C 12.119045 10.814829 10.088302 4.204654 3.500518 30 C 10.751229 9.498059 8.739871 2.823619 4.818354 31 C 14.379801 13.175458 12.379170 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603863 14.047836 34 H 3.986475 4.119160 3.586333 5.784298 13.122812 35 H 6.247907 5.345057 5.864299 7.791816 14.362519 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188631 8.839948 7.658293 3.329761 7.685709 38 H 11.132360 10.508014 9.416587 4.059975 5.615696 39 H 13.392316 12.562950 11.561313 5.803264 3.480441 40 H 12.605005 11.152442 10.535512 4.841792 3.482103 41 H 10.143385 8.746088 8.096203 2.462911 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614607 11.875690 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080961 3.709536 3.552690 2.554554 1.394135 17 C 4.484299 4.662787 4.679485 3.816354 2.384609 18 C 4.846726 5.426298 5.059618 4.341483 2.786105 19 C 4.738312 5.332651 4.409823 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424267 22 C 6.771681 5.504811 3.566056 2.556314 3.607071 23 C 8.789599 7.190646 5.612025 4.708107 5.824185 24 C 8.969953 7.610520 5.671264 4.773333 5.745744 25 C 10.326184 9.035965 6.991590 6.140968 7.019849 26 C 11.444778 10.011470 8.102987 7.267983 8.220785 27 C 12.703120 11.331794 9.338384 8.525723 9.415225 28 C 12.949283 11.760142 9.600233 8.809932 9.569662 29 C 11.978225 10.948851 8.688754 7.912518 8.566131 30 C 10.639345 9.578976 7.349567 6.542394 7.238589 31 C 14.318977 13.167665 10.972410 10.203261 10.922439 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281672 3.495585 3.790406 2.785532 2.174619 35 H 5.599717 6.360161 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666125 37 H 9.628327 7.918284 6.519015 5.651597 6.784246 38 H 11.430542 9.852891 8.139609 7.309684 8.353093 39 H 13.576570 12.120243 10.213661 9.408486 10.341511 40 H 12.356102 11.481282 9.143648 8.407657 8.940228 41 H 9.922874 9.026762 6.719909 5.935849 6.508852 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494092 5.664222 6.081246 5.487405 4.281288 23 C 6.429538 7.627066 8.221846 7.786363 6.640499 24 C 6.543474 7.632161 7.996579 7.391342 6.289057 25 C 7.848118 8.849348 9.095738 8.427544 7.403946 26 C 8.959168 9.998068 10.338831 9.741053 8.707610 27 C 10.183656 11.160546 11.411614 10.768248 9.791994 28 C 10.425174 11.300919 11.382504 10.643292 9.750258 29 C 9.494055 10.304613 10.271430 9.460022 8.610633 30 C 8.171564 9.038185 9.071771 8.280078 7.361720 31 C 11.783898 12.612348 12.633539 11.873581 11.033583 32 H 4.727990 4.846748 5.039873 5.007647 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854803 4.842465 3.900621 2.686817 37 H 7.285803 8.490908 9.164012 8.798387 7.666068 38 H 8.994974 10.102165 10.580251 10.072921 8.995723 39 H 11.058394 12.059922 12.371561 11.771307 10.783245 40 H 9.913311 10.626437 10.454247 9.577041 8.820385 41 H 7.513251 8.310540 8.230669 7.364836 6.487231 42 H 4.061061 5.005065 5.089438 4.185909 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250743 2.783362 29 C 6.455531 5.537604 4.960283 3.745630 2.413882 30 C 5.092597 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939826 11.272997 33 H 4.633324 5.291255 6.670197 7.267153 8.716173 34 H 3.878535 4.599703 6.240146 6.583235 7.950681 35 H 6.010102 7.079277 9.170707 8.914651 9.955226 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184176 4.827421 2.704206 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936751 6.178775 5.902657 4.610815 3.394535 41 H 4.465576 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051871 5.870067 7.065283 43 H 2.813234 3.526817 5.232936 5.433385 6.755121 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425283 13.664631 13.857842 12.840622 11.518284 33 H 9.578636 10.929129 11.474804 10.773130 9.402139 34 H 8.946396 10.225483 10.606851 9.789128 8.447530 35 H 11.194593 12.223427 12.142976 11.015373 9.868592 36 H 6.234872 7.305222 7.293867 6.206411 4.909556 37 H 2.874554 4.204853 5.250213 5.291667 4.305961 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260648 9.410576 9.524247 8.513318 7.227988 43 H 7.753526 9.007552 9.373741 8.572763 7.247297 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894423 4.154526 0.000000 34 H 11.991984 5.008644 3.572865 0.000000 35 H 13.351946 5.625597 7.021259 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511809 5.828156 37 H 6.580269 10.666582 7.292624 6.987965 10.097972 38 H 4.566925 12.444682 9.315160 8.853418 11.462993 39 H 2.665387 14.558782 11.651949 11.032064 13.184521 40 H 2.667073 13.164992 11.392962 10.308034 11.141447 41 H 4.583015 10.754253 8.960360 7.902967 9.013931 42 H 10.847426 4.578904 3.826683 4.525828 6.122990 43 H 10.749834 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585777 2.201810 0.000000 39 H 8.302168 4.645019 2.446184 0.000000 40 H 6.530822 6.313307 4.946017 4.292149 0.000000 41 H 4.103905 4.788130 4.288538 4.944315 2.472273 42 H 2.671266 7.020532 8.426191 10.337870 8.855482 43 H 3.372046 6.051961 7.701617 9.822238 9.108628 41 42 43 41 H 0.000000 42 H 6.496049 0.000000 43 H 6.740291 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355789 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825439529 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473521914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000066 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1926 1809. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001072 -0.000000243 -0.000000536 2 9 -0.000001814 0.000002709 0.000000661 3 9 0.000000904 0.000000014 0.000000376 4 8 -0.000001557 0.000000093 -0.000000584 5 1 -0.000001717 0.000000647 -0.000000329 6 7 -0.000002461 -0.000000355 -0.000001162 7 7 -0.000000948 -0.000000552 -0.000000648 8 7 -0.000001264 -0.000000691 -0.000000877 9 7 0.000000637 -0.000000283 0.000000106 10 7 0.000003692 -0.000000761 0.000001057 11 6 -0.000001679 -0.000000384 -0.000000818 12 6 -0.000002158 -0.000000559 -0.000001160 13 6 -0.000000681 -0.000000868 -0.000000718 14 6 -0.000000694 -0.000000052 -0.000000316 15 6 -0.000000541 0.000000663 0.000000193 16 6 -0.000001256 0.000001394 0.000000224 17 6 -0.000001131 0.000002048 0.000000598 18 6 -0.000000322 0.000002030 0.000000919 19 6 0.000000361 0.000001510 0.000000816 20 6 0.000000224 0.000000643 0.000000469 21 6 0.000000005 -0.000000132 -0.000000095 22 6 -0.000000103 -0.000000227 -0.000000111 23 6 -0.000000473 -0.000000373 -0.000000413 24 6 0.000000442 -0.000000357 -0.000000025 25 6 0.000001106 -0.000000451 0.000000195 26 6 0.000000895 -0.000000592 0.000000064 27 6 0.000001556 -0.000000658 0.000000272 28 6 0.000002450 -0.000000616 0.000000665 29 6 0.000002682 -0.000000491 0.000000817 30 6 0.000002013 -0.000000398 0.000000583 31 6 0.000003150 -0.000000695 0.000000895 32 1 -0.000001661 -0.000000212 -0.000000761 33 1 -0.000002569 -0.000000644 -0.000001340 34 1 -0.000001927 0.000001419 -0.000000043 35 1 -0.000000226 0.000002644 0.000001262 36 1 0.000000695 -0.000000193 0.000000179 37 1 -0.000000830 -0.000000418 -0.000000557 38 1 0.000000213 -0.000000635 -0.000000228 39 1 0.000001403 -0.000000776 0.000000161 40 1 0.000003356 -0.000000432 0.000001101 41 1 0.000002167 -0.000000299 0.000000703 42 1 0.000000005 -0.000001086 -0.000000551 43 1 -0.000000872 -0.000001381 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001150 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 0.000000020 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 103 DE= 1.82D-11 DEPred=-1.14D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 Eigenvalues --- 0.00099 0.00327 0.00511 0.00618 0.00967 Eigenvalues --- 0.01173 0.01333 0.01527 0.01629 0.01844 Eigenvalues --- 0.01874 0.01905 0.02010 0.02106 0.02121 Eigenvalues --- 0.02133 0.02154 0.02184 0.02189 0.02223 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02300 Eigenvalues --- 0.02362 0.02475 0.02481 0.02506 0.02643 Eigenvalues --- 0.02728 0.03663 0.04726 0.05332 0.05528 Eigenvalues --- 0.05725 0.06412 0.06522 0.07275 0.07435 Eigenvalues --- 0.07964 0.08359 0.09151 0.11886 0.12790 Eigenvalues --- 0.14295 0.15781 0.15876 0.15961 0.15995 Eigenvalues --- 0.16004 0.16008 0.16020 0.16072 0.16128 Eigenvalues --- 0.16153 0.16793 0.19944 0.21459 0.22098 Eigenvalues --- 0.22946 0.23025 0.23247 0.23696 0.23856 Eigenvalues --- 0.23985 0.24354 0.24775 0.24929 0.24984 Eigenvalues --- 0.25235 0.25758 0.25876 0.26236 0.26860 Eigenvalues --- 0.28698 0.29630 0.33010 0.34085 0.34790 Eigenvalues --- 0.34959 0.35391 0.35547 0.35778 0.35866 Eigenvalues --- 0.35887 0.35931 0.35962 0.36158 0.36351 Eigenvalues --- 0.36465 0.36571 0.36960 0.38125 0.40946 Eigenvalues --- 0.41224 0.41490 0.42680 0.42924 0.43073 Eigenvalues --- 0.43773 0.44923 0.45985 0.46329 0.46399 Eigenvalues --- 0.46989 0.47278 0.47533 0.47785 0.50241 Eigenvalues --- 0.50498 0.52290 0.52327 0.52639 0.53459 Eigenvalues --- 0.53932 0.55018 0.55839 0.57389 0.57929 Eigenvalues --- 0.61011 0.67210 1.28835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-9.42866506D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49962 0.50038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 0.00000 3.17010 R3 2.54888 0.00000 -0.00000 0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 -0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 -0.00000 0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 -0.00000 -0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 -0.00000 0.00000 0.00000 2.48889 R11 2.53984 0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 -0.00000 -0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 -0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 0.00000 -0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 -0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 -0.00000 0.00000 2.63042 R28 2.61623 0.00000 0.00000 -0.00000 0.00000 2.61623 R29 2.05230 0.00000 -0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 -0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 -0.00000 0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 0.00000 2.77337 R36 2.64016 0.00000 -0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 0.00000 2.64203 R38 2.61226 -0.00000 -0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 -0.00000 0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 -0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 -0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 -0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 -0.00000 0.00000 1.90681 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 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0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 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=-8.553232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233570 5.343779 7.762170 2 9 0 -0.194408 7.364156 1.412218 3 9 0 2.991348 10.101033 4.849273 4 8 0 2.755386 5.899210 5.089571 5 1 0 1.812187 5.708051 5.018231 6 7 0 4.877956 6.224327 1.533473 7 7 0 4.822028 8.232275 2.564654 8 7 0 4.703351 7.230563 3.463965 9 7 0 1.900426 7.716658 8.766761 10 7 0 -0.131166 9.169925 15.925977 11 6 0 4.927767 7.576512 1.427352 12 6 0 4.727053 6.045533 2.830288 13 6 0 4.437389 7.514115 4.849485 14 6 0 2.941734 7.292269 5.172581 15 6 0 2.057497 8.057055 4.146133 16 6 0 1.276719 7.346039 3.235939 17 6 0 0.554448 8.056573 2.294862 18 6 0 0.537352 9.448224 2.270982 19 6 0 1.343647 10.155238 3.146611 20 6 0 2.095434 9.442816 4.036931 21 6 0 2.587089 7.820919 6.500031 22 6 0 2.230947 7.104865 7.620927 23 6 0 1.795337 5.502574 9.373656 24 6 0 1.660191 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083413 6.438393 12.146900 27 6 0 0.720698 6.909107 13.394998 28 6 0 0.549309 8.281626 13.593529 29 6 0 0.744349 9.176110 12.536720 30 6 0 1.106488 8.695386 11.293531 31 6 0 0.173851 8.771804 14.881150 32 1 0 5.052079 8.090973 0.489007 33 1 0 4.635063 5.108505 3.351012 34 1 0 1.258575 6.267410 3.203869 35 1 0 -0.148964 9.934299 1.583839 36 1 0 2.595198 8.894971 6.619388 37 1 0 1.646559 4.628499 9.985832 38 1 0 1.216355 5.374986 12.012071 39 1 0 0.571097 6.221922 14.214377 40 1 0 0.611012 10.236047 12.695250 41 1 0 1.258906 9.376326 10.469662 42 1 0 4.715617 8.544808 5.032925 43 1 0 5.023330 6.850331 5.481706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092171 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154135 4.670013 7 N 6.485190 5.219806 3.473201 4.011160 4.631510 8 N 5.304181 5.311832 3.617960 2.865251 3.618372 9 N 2.598219 7.655187 4.714029 4.189964 4.253677 10 N 9.320897 14.625800 11.546014 11.681501 11.607761 11 C 7.236968 5.126598 4.672523 4.576508 5.108071 12 C 5.570761 5.288711 4.851397 3.002206 3.660250 13 C 4.248636 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354640 2.456302 2.517648 16 C 5.040970 2.343182 3.623920 2.777719 2.479172 17 C 6.330100 1.348810 4.079622 4.160378 3.809751 18 C 7.062349 2.369872 3.618818 5.045753 4.812637 19 C 6.726476 3.628205 2.370003 4.886908 4.847675 20 C 5.540631 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694515 22 C 1.766743 6.670656 4.151783 2.852438 2.983367 23 C 1.677543 8.414813 6.560969 4.408220 4.360302 24 C 2.557209 8.556305 6.030203 4.879667 4.868673 25 C 3.983338 9.783438 7.036878 6.335878 6.299930 26 C 4.663357 10.850036 8.385137 7.272696 7.202947 27 C 6.038856 12.026284 9.400727 8.610457 8.532533 28 C 6.743324 12.238431 9.259363 9.102746 9.041785 29 C 6.300863 11.310128 8.062341 8.381073 8.348377 30 C 4.997409 10.055091 6.859811 7.001899 6.985813 31 C 8.165395 13.547296 10.504461 10.525737 10.456955 32 H 8.269822 5.376450 5.224832 5.589616 6.057151 33 H 5.028005 5.671920 5.465521 2.679736 3.332822 34 H 4.752033 2.554217 4.517358 2.435547 1.977695 35 H 8.057364 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185850 7.625047 5.178570 5.086249 38 H 4.370052 10.876761 8.763093 7.110867 7.027072 39 H 6.720560 12.875791 10.421627 9.388150 9.293733 40 H 7.134582 11.670616 8.200219 9.014036 8.993452 41 H 4.953979 9.391392 5.925819 6.578386 6.593971 42 H 4.884253 6.213841 2.329950 3.293160 4.059226 43 H 3.905506 6.636982 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521341 14.280696 13.506866 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784113 14.312973 13 C 3.585191 2.425727 1.439029 4.671429 12.095539 14 C 4.258235 3.349686 2.454887 3.765974 11.340363 15 C 4.259094 3.189735 2.854643 4.635811 12.033015 16 C 4.138301 3.715542 3.436151 5.578204 12.897510 17 C 4.757054 4.279708 4.388905 6.619114 13.693682 18 C 5.456948 4.463543 4.867933 6.859405 13.674183 19 C 5.526809 4.016913 4.465652 6.151647 12.901865 20 C 4.936436 3.326758 3.467504 5.038744 12.098828 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455291 7.935656 6.809328 2.298158 7.752018 24 C 8.845346 7.970601 6.993618 1.333216 6.837680 25 C 10.265277 9.271427 8.354733 2.431135 5.370336 26 C 11.273386 10.441010 9.440596 3.704971 4.818494 27 C 12.587593 11.656244 10.704685 4.844015 3.498975 28 C 12.977466 11.827706 10.998585 5.044045 2.586975 29 C 12.119042 10.814823 10.088297 4.204653 3.500518 30 C 10.751225 9.498052 8.739865 2.823618 4.818354 31 C 14.379803 13.175458 12.379173 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603865 14.047841 34 H 3.986477 4.119161 3.586335 5.784294 13.122805 35 H 6.247908 5.345058 5.864300 7.791810 14.362504 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839949 7.658295 3.329761 7.685712 38 H 11.132373 10.508028 9.416604 4.059977 5.615695 39 H 13.392326 12.562961 11.561326 5.803264 3.480441 40 H 12.604998 11.152431 10.535502 4.841791 3.482103 41 H 10.143377 8.746075 8.096190 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748965 11.939040 43 H 4.000195 3.234112 2.078038 4.614611 11.875696 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982605 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709538 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816355 2.384609 18 C 4.846727 5.426299 5.059619 4.341483 2.786105 19 C 4.738311 5.332651 4.409824 3.854222 2.431254 20 C 4.279615 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566057 2.556314 3.607069 23 C 8.789601 7.190649 5.612028 4.708107 5.824182 24 C 8.969954 7.610523 5.671267 4.773333 5.745741 25 C 10.326185 9.035968 6.991593 6.140968 7.019846 26 C 11.444784 10.011480 8.102999 7.267984 8.220777 27 C 12.703126 11.331803 9.338395 8.525724 9.415218 28 C 12.949283 11.760145 9.600236 8.809931 9.569658 29 C 11.978220 10.948848 8.688749 7.912516 8.566131 30 C 10.639340 9.578972 7.349560 6.542393 7.238590 31 C 14.318978 13.167668 10.972412 10.203260 10.922435 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996250 34 H 4.281674 3.495587 3.790407 2.785532 2.174619 35 H 5.599718 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918286 6.519017 5.651596 6.784243 38 H 11.430554 9.852907 8.139629 7.309687 8.353083 39 H 13.576579 12.120255 10.213676 9.408488 10.341501 40 H 12.356093 11.481275 9.143637 8.407654 8.940230 41 H 9.922864 9.026752 6.719893 5.935846 6.508858 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973370 4.270904 2.989839 22 C 4.494090 5.664218 6.081243 5.487402 4.281286 23 C 6.429534 7.627060 8.221841 7.786360 6.640497 24 C 6.543469 7.632154 7.996572 7.391338 6.289055 25 C 7.848112 8.849340 9.095730 8.427538 7.403943 26 C 8.959153 9.998048 10.338812 9.741040 8.707603 27 C 10.183642 11.160526 11.411594 10.768234 9.791987 28 C 10.425168 11.300909 11.382494 10.643284 9.750253 29 C 9.494057 10.304615 10.271430 9.460021 8.610632 30 C 8.171567 9.038190 9.071774 8.280080 7.361719 31 C 11.783890 12.612337 12.633528 11.873572 11.033577 32 H 4.727991 4.846749 5.039873 5.007646 4.812171 33 H 4.037112 5.143732 6.065547 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686816 37 H 7.285799 8.490902 9.164007 8.798383 7.666066 38 H 8.994953 10.102137 10.580224 10.072904 8.995714 39 H 11.058375 12.059895 12.371535 11.771290 10.783236 40 H 9.913318 10.626447 10.454256 9.577045 8.820386 41 H 7.513263 8.310557 8.230684 7.364846 6.487235 42 H 4.061063 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716508 3.012221 2.499928 1.397113 27 C 7.201069 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732754 9.810360 9.939827 11.272998 33 H 4.633325 5.291257 6.670201 7.267157 8.716177 34 H 3.878534 4.599701 6.240141 6.583230 7.950676 35 H 6.010101 7.079273 9.170700 8.914644 9.955216 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184180 4.827424 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902658 4.610815 3.394535 41 H 4.465572 3.770900 4.061396 2.659498 2.142540 42 H 2.684595 3.865848 6.051873 5.870070 7.065286 43 H 2.813236 3.526820 5.232940 5.433391 6.755127 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425289 13.664636 13.857841 12.840617 11.518279 33 H 9.578647 10.929139 11.474809 10.773129 9.402137 34 H 8.946381 10.225468 10.606845 9.789131 8.447534 35 H 11.194569 12.223403 12.142964 11.015374 9.868596 36 H 6.234874 7.305224 7.293867 6.206408 4.909552 37 H 2.874555 4.204855 5.250216 5.291671 4.305964 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260662 9.410588 9.524249 8.513311 7.227979 43 H 7.753545 9.007569 9.373747 8.572757 7.247289 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894427 4.154526 0.000000 34 H 11.991977 5.008645 3.572867 0.000000 35 H 13.351932 5.625598 7.021260 4.248734 0.000000 36 H 8.610157 6.653138 5.401913 4.511808 5.828154 37 H 6.580272 10.666582 7.292627 6.987960 10.097966 38 H 4.566924 12.444692 9.315177 8.853396 11.462960 39 H 2.665387 14.558789 11.651962 11.032044 13.184488 40 H 2.667073 13.164983 11.392956 10.308042 11.141457 41 H 4.583015 10.754243 8.960352 7.902981 9.013949 42 H 10.847428 4.578904 3.826683 4.525830 6.122992 43 H 10.749840 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585782 2.201808 0.000000 39 H 8.302171 4.645020 2.446183 0.000000 40 H 6.530817 6.313311 4.946017 4.292149 0.000000 41 H 4.103898 4.788134 4.288538 4.944314 2.472272 42 H 2.671265 7.020533 8.426214 10.337888 8.855467 43 H 3.372047 6.051965 7.701647 9.822262 9.108614 41 42 43 41 H 0.000000 42 H 6.496028 0.000000 43 H 6.740270 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826476617 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474559005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1676 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2834 1363. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001083 -0.000000251 -0.000000556 2 9 -0.000001813 0.000002710 0.000000666 3 9 0.000000858 -0.000000020 0.000000327 4 8 -0.000001569 0.000000072 -0.000000581 5 1 -0.000001697 0.000000661 -0.000000337 6 7 -0.000002463 -0.000000362 -0.000001142 7 7 -0.000000936 -0.000000556 -0.000000666 8 7 -0.000001269 -0.000000709 -0.000000855 9 7 0.000000643 -0.000000293 0.000000127 10 7 0.000003697 -0.000000758 0.000001073 11 6 -0.000001679 -0.000000351 -0.000000843 12 6 -0.000002161 -0.000000578 -0.000001155 13 6 -0.000000672 -0.000000872 -0.000000710 14 6 -0.000000707 -0.000000070 -0.000000307 15 6 -0.000000566 0.000000742 0.000000138 16 6 -0.000001272 0.000001397 0.000000208 17 6 -0.000001129 0.000002038 0.000000603 18 6 -0.000000305 0.000002066 0.000000931 19 6 0.000000405 0.000001383 0.000000875 20 6 0.000000246 0.000000729 0.000000469 21 6 0.000000012 -0.000000152 -0.000000063 22 6 -0.000000073 -0.000000199 -0.000000145 23 6 -0.000000502 -0.000000349 -0.000000371 24 6 0.000000424 -0.000000366 -0.000000022 25 6 0.000001116 -0.000000465 0.000000205 26 6 0.000000916 -0.000000584 0.000000046 27 6 0.000001580 -0.000000690 0.000000274 28 6 0.000002456 -0.000000612 0.000000642 29 6 0.000002665 -0.000000471 0.000000791 30 6 0.000001995 -0.000000412 0.000000585 31 6 0.000003132 -0.000000682 0.000000915 32 1 -0.000001659 -0.000000211 -0.000000763 33 1 -0.000002569 -0.000000635 -0.000001341 34 1 -0.000001921 0.000001414 -0.000000036 35 1 -0.000000225 0.000002644 0.000001254 36 1 0.000000694 -0.000000191 0.000000175 37 1 -0.000000832 -0.000000415 -0.000000545 38 1 0.000000234 -0.000000635 -0.000000231 39 1 0.000001413 -0.000000773 0.000000168 40 1 0.000003345 -0.000000438 0.000001101 41 1 0.000002152 -0.000000300 0.000000699 42 1 -0.000000001 -0.000001082 -0.000000553 43 1 -0.000000880 -0.000001373 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000006 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 25 104 DE= -2.27D-11 DEPred=-8.55D-12 R= 2.66D+00 Trust test= 2.66D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00097 0.00344 0.00523 0.00620 0.00958 Eigenvalues --- 0.01179 0.01336 0.01526 0.01629 0.01844 Eigenvalues --- 0.01871 0.01905 0.02015 0.02103 0.02120 Eigenvalues --- 0.02134 0.02152 0.02184 0.02190 0.02224 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02300 Eigenvalues --- 0.02358 0.02475 0.02482 0.02506 0.02619 Eigenvalues --- 0.02726 0.03668 0.04730 0.05347 0.05519 Eigenvalues --- 0.05734 0.06431 0.06564 0.07297 0.07417 Eigenvalues --- 0.07964 0.08355 0.09143 0.11804 0.12781 Eigenvalues --- 0.14220 0.15807 0.15879 0.15962 0.15995 Eigenvalues --- 0.16004 0.16008 0.16020 0.16075 0.16123 Eigenvalues --- 0.16153 0.16796 0.20023 0.21399 0.22093 Eigenvalues --- 0.22948 0.23025 0.23266 0.23704 0.23863 Eigenvalues --- 0.24003 0.24364 0.24781 0.24928 0.24986 Eigenvalues --- 0.25237 0.25748 0.25875 0.26238 0.26854 Eigenvalues --- 0.28690 0.29622 0.33022 0.34010 0.34777 Eigenvalues --- 0.34960 0.35417 0.35546 0.35783 0.35867 Eigenvalues --- 0.35888 0.35932 0.35963 0.36156 0.36351 Eigenvalues --- 0.36467 0.36561 0.36971 0.38170 0.40936 Eigenvalues --- 0.41209 0.41546 0.42690 0.42927 0.43074 Eigenvalues --- 0.43774 0.44928 0.45982 0.46341 0.46394 Eigenvalues --- 0.46952 0.47281 0.47537 0.47796 0.50200 Eigenvalues --- 0.50503 0.52284 0.52389 0.52634 0.53452 Eigenvalues --- 0.53971 0.54984 0.55785 0.57311 0.57970 Eigenvalues --- 0.61014 0.67189 1.28830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-8.20142352D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.66911216D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 -0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 -0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 -0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 -0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 -0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23535 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24378 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08786 0.00000 0.00000 0.00002 0.00002 -3.08784 D80 0.05480 0.00000 0.00000 0.00002 0.00002 0.05482 D81 0.06413 0.00000 0.00000 0.00002 0.00002 0.06416 D82 -3.07639 0.00000 0.00000 0.00002 0.00002 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-1.020270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233562 5.343779 7.762169 2 9 0 -0.194405 7.364166 1.412212 3 9 0 2.991353 10.101033 4.849275 4 8 0 2.755380 5.899211 5.089570 5 1 0 1.812179 5.708054 5.018228 6 7 0 4.877955 6.224322 1.533475 7 7 0 4.822031 8.232270 2.564657 8 7 0 4.703350 7.230558 3.463967 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131161 9.169923 15.925980 11 6 0 4.927770 7.576506 1.427355 12 6 0 4.727049 6.045528 2.830289 13 6 0 4.437387 7.514111 4.849487 14 6 0 2.941731 7.292269 5.172581 15 6 0 2.057497 8.057058 4.146132 16 6 0 1.276719 7.346044 3.235936 17 6 0 0.554452 8.056581 2.294858 18 6 0 0.537360 9.448232 2.270978 19 6 0 1.343655 10.155243 3.146609 20 6 0 2.095439 9.442819 4.036931 21 6 0 2.587087 7.820918 6.500031 22 6 0 2.230943 7.104865 7.620927 23 6 0 1.795330 5.502574 9.373655 24 6 0 1.660188 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084019 26 6 0 1.083436 6.438395 12.146906 27 6 0 0.720723 6.909108 13.395005 28 6 0 0.549311 8.281625 13.593530 29 6 0 0.744327 9.176108 12.536716 30 6 0 1.106464 8.695384 11.293526 31 6 0 0.173855 8.771802 14.881152 32 1 0 5.052085 8.090967 0.489010 33 1 0 4.635055 5.108501 3.351013 34 1 0 1.258572 6.267415 3.203865 35 1 0 -0.148953 9.934309 1.583834 36 1 0 2.595197 8.894971 6.619389 37 1 0 1.646549 4.628500 9.985831 38 1 0 1.216398 5.374990 12.012081 39 1 0 0.571141 6.221924 14.214389 40 1 0 0.610972 10.236043 12.695242 41 1 0 1.258864 9.376323 10.469652 42 1 0 4.715618 8.544803 5.032927 43 1 0 5.023325 6.850325 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200268 5.438997 4.154135 4.670013 7 N 6.485190 5.219805 3.473203 4.011160 4.631510 8 N 5.304180 5.311831 3.617960 2.865250 3.618372 9 N 2.598219 7.655191 4.714029 4.189964 4.253678 10 N 9.320896 14.625807 11.546015 11.681501 11.607763 11 C 7.236967 5.126597 4.672524 4.576508 5.108071 12 C 5.570759 5.288710 4.851398 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479172 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812637 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670659 4.151783 2.852438 2.983368 23 C 1.677543 8.414817 6.560969 4.408220 4.360304 24 C 2.557208 8.556309 6.030203 4.879667 4.868674 25 C 3.983338 9.783444 7.036878 6.335878 6.299931 26 C 4.663357 10.850050 8.385135 7.272696 7.202952 27 C 6.038856 12.026299 9.400726 8.610457 8.532537 28 C 6.743324 12.238438 9.259364 9.102745 9.041787 29 C 6.300862 11.310125 8.062343 8.381072 8.348375 30 C 4.997409 10.055087 6.859813 7.001899 6.985810 31 C 8.165394 13.547303 10.504462 10.525737 10.456956 32 H 8.269822 5.376448 5.224834 5.589616 6.057151 33 H 5.028003 5.671918 5.465521 2.679735 3.332821 34 H 4.752035 2.554217 4.517358 2.435547 1.977695 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408502 9.185854 7.625046 5.178570 5.086251 38 H 4.370052 10.876783 8.763090 7.110867 7.027081 39 H 6.720560 12.875811 10.421625 9.388150 9.293740 40 H 7.134581 11.670607 8.200222 9.014036 8.993448 41 H 4.953979 9.391378 5.925822 6.578385 6.593965 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280696 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189735 2.854643 4.635812 12.033018 16 C 4.138301 3.715542 3.436151 5.578206 12.897515 17 C 4.757053 4.279707 4.388905 6.619117 13.693688 18 C 5.456947 4.463543 4.867933 6.859408 13.674189 19 C 5.526809 4.016913 4.465652 6.151649 12.901870 20 C 4.936437 3.326759 3.467504 5.038746 12.098831 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455289 7.935655 6.809326 2.298158 7.752017 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265275 9.271426 8.354732 2.431135 5.370336 26 C 11.273381 10.441005 9.440590 3.704971 4.818494 27 C 12.587589 11.656240 10.704680 4.844014 3.498975 28 C 12.977465 11.827706 10.998583 5.044045 2.586975 29 C 12.119044 10.814826 10.088300 4.204654 3.500518 30 C 10.751228 9.498056 8.739869 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047838 34 H 3.986476 4.119161 3.586334 5.784296 13.122809 35 H 6.247907 5.345057 5.864300 7.791813 14.362512 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685711 38 H 11.132365 10.508019 9.416593 4.059976 5.615696 39 H 13.392320 12.562954 11.561318 5.803264 3.480441 40 H 12.605002 11.152438 10.535508 4.841792 3.482103 41 H 10.143382 8.746083 8.096198 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709537 3.552691 2.554554 1.394135 17 C 4.484300 4.662787 4.679486 3.816354 2.384609 18 C 4.846727 5.426298 5.059618 4.341483 2.786105 19 C 4.738312 5.332651 4.409823 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444780 10.011474 8.102992 7.267983 8.220782 27 C 12.703123 11.331797 9.338388 8.525723 9.415222 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978223 10.948850 8.688752 7.912517 8.566130 30 C 10.639343 9.578974 7.349564 6.542394 7.238589 31 C 14.318977 13.167666 10.972411 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495586 3.790407 2.785532 2.174619 35 H 5.599718 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651597 6.784245 38 H 11.430547 9.852897 8.139617 7.309685 8.353089 39 H 13.576574 12.120248 10.213667 9.408487 10.341507 40 H 12.356098 11.481280 9.143644 8.407656 8.940229 41 H 9.922870 9.026758 6.719903 5.935848 6.508854 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270905 2.989840 22 C 4.494091 5.664220 6.081245 5.487404 4.281287 23 C 6.429536 7.627063 8.221844 7.786362 6.640499 24 C 6.543472 7.632158 7.996576 7.391341 6.289056 25 C 7.848115 8.849345 9.095735 8.427541 7.403945 26 C 8.959162 9.998060 10.338824 9.741048 8.707607 27 C 10.183650 11.160538 11.411606 10.768242 9.791991 28 C 10.425171 11.300914 11.382500 10.643288 9.750255 29 C 9.494055 10.304613 10.271429 9.460021 8.610632 30 C 8.171565 9.038186 9.071771 8.280078 7.361719 31 C 11.783894 12.612343 12.633534 11.873577 11.033580 32 H 4.727991 4.846749 5.039873 5.007646 4.812172 33 H 4.037111 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842465 3.900620 2.686817 37 H 7.285802 8.490906 9.164010 8.798385 7.666067 38 H 8.994966 10.102154 10.580240 10.072914 8.995720 39 H 11.058387 12.059911 12.371550 11.771300 10.783242 40 H 9.913313 10.626440 10.454249 9.577042 8.820385 41 H 7.513255 8.310546 8.230674 7.364840 6.487233 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939827 11.272997 33 H 4.633325 5.291256 6.670198 7.267155 8.716175 34 H 3.878534 4.599702 6.240144 6.583233 7.950679 35 H 6.010102 7.079276 9.170704 8.914648 9.955222 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184178 4.827422 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232937 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425285 13.664633 13.857842 12.840620 11.518282 33 H 9.578640 10.929133 11.474806 10.773130 9.402138 34 H 8.946390 10.225477 10.606848 9.789129 8.447531 35 H 11.194583 12.223417 12.142971 11.015373 9.868593 36 H 6.234873 7.305223 7.293867 6.206410 4.909554 37 H 2.874554 4.204854 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260654 9.410581 9.524248 8.513316 7.227985 43 H 7.753534 9.007558 9.373744 8.572761 7.247294 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008645 3.572866 0.000000 35 H 13.351940 5.625598 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828155 37 H 6.580270 10.666582 7.292625 6.987963 10.097970 38 H 4.566925 12.444685 9.315166 8.853410 11.462980 39 H 2.665387 14.558784 11.651954 11.032056 13.184508 40 H 2.667073 13.164989 11.392960 10.308036 11.141450 41 H 4.583015 10.754250 8.960357 7.902972 9.013937 42 H 10.847427 4.578904 3.826683 4.525829 6.122991 43 H 10.749837 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201810 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530820 6.313309 4.946017 4.292149 0.000000 41 H 4.103903 4.788132 4.288538 4.944314 2.472272 42 H 2.671266 7.020532 8.426200 10.337877 8.855477 43 H 3.372047 6.051962 7.701629 9.822247 9.108623 41 42 43 41 H 0.000000 42 H 6.496041 0.000000 43 H 6.740283 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825956496 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474038881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000020 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2014 747. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1690 218. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 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 -0.000001071 -0.000000258 -0.000000558 2 9 -0.000001800 0.000002721 0.000000686 3 9 0.000000939 0.000000038 0.000000397 4 8 -0.000001544 0.000000094 -0.000000580 5 1 -0.000001729 0.000000645 -0.000000335 6 7 -0.000002466 -0.000000347 -0.000001163 7 7 -0.000000942 -0.000000577 -0.000000645 8 7 -0.000001271 -0.000000685 -0.000000857 9 7 0.000000637 -0.000000248 0.000000101 10 7 0.000003705 -0.000000774 0.000001027 11 6 -0.000001677 -0.000000372 -0.000000842 12 6 -0.000002153 -0.000000555 -0.000001152 13 6 -0.000000683 -0.000000889 -0.000000739 14 6 -0.000000665 -0.000000034 -0.000000361 15 6 -0.000000561 0.000000653 0.000000169 16 6 -0.000001276 0.000001393 0.000000206 17 6 -0.000001114 0.000002127 0.000000597 18 6 -0.000000259 0.000002123 0.000000990 19 6 0.000000319 0.000001224 0.000000782 20 6 0.000000142 0.000000759 0.000000384 21 6 0.000000017 -0.000000143 -0.000000106 22 6 -0.000000101 -0.000000238 -0.000000078 23 6 -0.000000496 -0.000000374 -0.000000376 24 6 0.000000433 -0.000000387 -0.000000024 25 6 0.000001108 -0.000000448 0.000000217 26 6 0.000000903 -0.000000593 0.000000055 27 6 0.000001566 -0.000000726 0.000000266 28 6 0.000002463 -0.000000640 0.000000619 29 6 0.000002688 -0.000000445 0.000000763 30 6 0.000002014 -0.000000405 0.000000565 31 6 0.000003105 -0.000000637 0.000001034 32 1 -0.000001660 -0.000000211 -0.000000761 33 1 -0.000002567 -0.000000647 -0.000001337 34 1 -0.000001919 0.000001418 -0.000000035 35 1 -0.000000206 0.000002623 0.000001283 36 1 0.000000691 -0.000000164 0.000000181 37 1 -0.000000832 -0.000000425 -0.000000541 38 1 0.000000218 -0.000000640 -0.000000233 39 1 0.000001398 -0.000000773 0.000000170 40 1 0.000003355 -0.000000423 0.000001112 41 1 0.000002167 -0.000000301 0.000000707 42 1 0.000000001 -0.000001079 -0.000000547 43 1 -0.000000875 -0.000001379 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 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 25 105 DE= 4.09D-12 DEPred=-1.02D-12 R=-4.01D+00 Trust test=-4.01D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 Eigenvalues --- 0.00096 0.00325 0.00514 0.00621 0.00964 Eigenvalues --- 0.01176 0.01334 0.01532 0.01629 0.01844 Eigenvalues --- 0.01879 0.01910 0.02011 0.02107 0.02120 Eigenvalues --- 0.02134 0.02156 0.02184 0.02189 0.02224 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02300 Eigenvalues --- 0.02368 0.02476 0.02480 0.02506 0.02660 Eigenvalues --- 0.02726 0.03689 0.04739 0.05336 0.05534 Eigenvalues --- 0.05738 0.06428 0.06529 0.07278 0.07420 Eigenvalues --- 0.07965 0.08360 0.09150 0.11905 0.12791 Eigenvalues --- 0.14283 0.15796 0.15877 0.15962 0.15997 Eigenvalues --- 0.16004 0.16009 0.16020 0.16075 0.16127 Eigenvalues --- 0.16153 0.16807 0.20029 0.21450 0.22099 Eigenvalues --- 0.22950 0.23026 0.23272 0.23696 0.23852 Eigenvalues --- 0.24017 0.24370 0.24778 0.24929 0.24992 Eigenvalues --- 0.25235 0.25756 0.25879 0.26240 0.26864 Eigenvalues --- 0.28672 0.29661 0.33034 0.34077 0.34782 Eigenvalues --- 0.34960 0.35386 0.35549 0.35782 0.35867 Eigenvalues --- 0.35890 0.35935 0.35964 0.36161 0.36352 Eigenvalues --- 0.36468 0.36568 0.36967 0.38217 0.40957 Eigenvalues --- 0.41231 0.41585 0.42653 0.42927 0.43076 Eigenvalues --- 0.43756 0.44919 0.46035 0.46319 0.46399 Eigenvalues --- 0.46922 0.47269 0.47538 0.47819 0.50149 Eigenvalues --- 0.50503 0.52268 0.52388 0.52640 0.53479 Eigenvalues --- 0.53937 0.54977 0.55510 0.57222 0.57903 Eigenvalues --- 0.61019 0.67207 1.28843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-9.47199186D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.55201329D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00001 -0.00001 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83855 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 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0.06409 D82 -3.07637 -0.00000 0.00000 -0.00007 -0.00007 -3.07644 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.077712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233591 5.343779 7.762174 2 9 0 -0.194419 7.364133 1.412238 3 9 0 2.991342 10.101035 4.849269 4 8 0 2.755406 5.899210 5.089574 5 1 0 1.812207 5.708045 5.018236 6 7 0 4.877951 6.224339 1.533464 7 7 0 4.822015 8.232288 2.564646 8 7 0 4.703354 7.230574 3.463957 9 7 0 1.900434 7.716657 8.766762 10 7 0 -0.131186 9.169929 15.925969 11 6 0 4.927750 7.576524 1.427343 12 6 0 4.727061 6.045544 2.830280 13 6 0 4.437397 7.514125 4.849479 14 6 0 2.941746 7.292270 5.172582 15 6 0 2.057498 8.057050 4.146139 16 6 0 1.276719 7.346027 3.235950 17 6 0 0.554439 8.056556 2.294876 18 6 0 0.537336 9.448207 2.270993 19 6 0 1.343631 10.155226 3.146616 20 6 0 2.095427 9.442811 4.036934 21 6 0 2.587101 7.820919 6.500033 22 6 0 2.230960 7.104865 7.620930 23 6 0 1.795352 5.502573 9.373659 24 6 0 1.660198 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084018 26 6 0 1.083358 6.438390 12.146887 27 6 0 0.720638 6.909105 13.394983 28 6 0 0.549301 8.281628 13.593525 29 6 0 0.744397 9.176116 12.536729 30 6 0 1.106540 8.695391 11.293542 31 6 0 0.173837 8.771808 14.881144 32 1 0 5.052049 8.090987 0.488997 33 1 0 4.635085 5.108516 3.351005 34 1 0 1.258581 6.267398 3.203882 35 1 0 -0.148987 9.934276 1.583853 36 1 0 2.595206 8.894971 6.619389 37 1 0 1.646580 4.628498 9.985836 38 1 0 1.216257 5.374979 12.012048 39 1 0 0.570993 6.221917 14.214351 40 1 0 0.611099 10.236057 12.695267 41 1 0 1.259001 9.376333 10.469682 42 1 0 4.715621 8.544819 5.032919 43 1 0 5.023345 6.850343 5.481696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092162 0.000000 3 F 5.629448 5.427052 0.000000 4 O 2.779134 4.936626 4.215299 0.000000 5 H 2.799902 4.446617 4.551622 0.965017 0.000000 6 N 6.823845 5.200266 5.438991 4.154134 4.670008 7 N 6.485193 5.219804 3.473195 4.011158 4.631506 8 N 5.304187 5.311833 3.617958 2.865251 3.618371 9 N 2.598218 7.655175 4.714031 4.189964 4.253675 10 N 9.320898 14.625775 11.546013 11.681501 11.607759 11 C 7.236970 5.126593 4.672516 4.576505 5.108065 12 C 5.570768 5.288713 4.851396 3.002207 3.660250 13 C 4.248642 5.769822 2.963643 2.344075 3.190928 14 C 3.317241 4.897028 2.827747 1.407916 1.951781 15 C 4.524220 3.609083 2.354641 2.456302 2.517646 16 C 5.040963 2.343182 3.623920 2.777718 2.479168 17 C 6.330092 1.348810 4.079622 4.160377 3.809747 18 C 7.062343 2.369871 3.618818 5.045753 4.812635 19 C 6.726473 3.628205 2.370003 4.886908 4.847674 20 C 5.540629 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816457 2.843829 2.389704 2.694516 22 C 1.766743 6.670648 4.151785 2.852439 2.983366 23 C 1.677544 8.414798 6.560971 4.408220 4.360300 24 C 2.557209 8.556289 6.030205 4.879667 4.868671 25 C 3.983338 9.783420 7.036879 6.335879 6.299927 26 C 4.663358 10.849996 8.385141 7.272697 7.202936 27 C 6.038858 12.026245 9.400730 8.610457 8.532523 28 C 6.743325 12.238410 9.259363 9.102746 9.041783 29 C 6.300864 11.310127 8.062336 8.381073 8.348382 30 C 4.997410 10.055094 6.859807 7.001900 6.985819 31 C 8.165396 13.547273 10.504460 10.525737 10.456952 32 H 8.269823 5.376441 5.224824 5.589612 6.057144 33 H 5.028015 5.671925 5.465522 2.679741 3.332826 34 H 4.752026 2.554217 4.517359 2.435546 1.977690 35 H 8.057357 2.576267 4.533478 6.083366 5.788117 36 H 3.748025 6.102451 2.178265 3.367578 3.651476 37 H 2.408501 9.185835 7.625048 5.178569 5.086247 38 H 4.370054 10.876706 8.763101 7.110868 7.027055 39 H 6.720561 12.875738 10.421632 9.388150 9.293719 40 H 7.134583 11.670629 8.200211 9.014037 8.993462 41 H 4.953980 9.391416 5.925811 6.578387 6.593985 42 H 4.884257 6.213843 2.329951 3.293160 4.059226 43 H 3.905514 6.636982 3.885357 2.490373 3.439628 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963242 6.875155 6.017672 0.000000 10 N 15.521345 14.280698 13.506873 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204864 1.344026 6.784118 14.312981 13 C 3.585190 2.425727 1.439029 4.671435 12.095547 14 C 4.258233 3.349683 2.454887 3.765974 11.340363 15 C 4.259091 3.189731 2.854643 4.635806 12.033006 16 C 4.138299 3.715539 3.436153 5.578196 12.897496 17 C 4.757050 4.279704 4.388906 6.619105 13.693662 18 C 5.456942 4.463538 4.867933 6.859397 13.674163 19 C 5.526803 4.016906 4.465650 6.151641 12.901851 20 C 4.936432 3.326752 3.467503 5.038740 12.098819 21 C 5.697707 4.544374 3.747638 2.370747 9.902383 22 C 6.696202 5.792293 4.838280 1.340324 8.877945 23 C 8.455296 7.935660 6.809335 2.298158 7.752020 24 C 8.845349 7.970604 6.993624 1.333216 6.837681 25 C 10.265280 9.271430 8.354740 2.431134 5.370337 26 C 11.273398 10.441023 9.440614 3.704973 4.818494 27 C 12.587604 11.656256 10.704701 4.844015 3.498975 28 C 12.977469 11.827708 10.998591 5.044045 2.586975 29 C 12.119039 10.814815 10.088293 4.204652 3.500519 30 C 10.751221 9.498044 8.739860 2.823616 4.818354 31 C 14.379807 13.175460 12.379179 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226648 2.126159 6.603873 14.047851 34 H 3.986476 4.119160 3.586337 5.784286 13.122791 35 H 6.247902 5.345052 5.864300 7.791800 14.362480 36 H 6.181410 4.673197 4.143821 2.546045 9.701610 37 H 9.188638 8.839952 7.658301 3.329761 7.685716 38 H 11.132392 10.508050 9.416631 4.059980 5.615695 39 H 13.392341 12.562978 11.561348 5.803266 3.480441 40 H 12.604989 11.152416 10.535490 4.841788 3.482104 41 H 10.143365 8.746057 8.096174 2.462905 5.634384 42 H 4.202042 2.490254 2.046712 4.748970 11.939047 43 H 4.000195 3.234113 2.078038 4.614621 11.875710 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248745 3.198133 1.546153 0.000000 15 C 3.982600 3.592243 2.540350 1.555754 0.000000 16 C 4.080958 3.709540 3.552692 2.554554 1.394135 17 C 4.484294 4.662789 4.679487 3.816354 2.384609 18 C 4.846718 5.426298 5.059619 4.341483 2.786105 19 C 4.738303 5.332650 4.409824 3.854222 2.431254 20 C 4.279608 4.463511 3.140841 2.575030 1.390575 21 C 5.592008 4.604180 2.498409 1.472198 2.424264 22 C 6.771680 5.504816 3.566062 2.556314 3.607065 23 C 8.789604 7.190657 5.612036 4.708108 5.824177 24 C 8.969956 7.610530 5.671275 4.773334 5.745736 25 C 10.326187 9.035975 6.991601 6.140969 7.019839 26 C 11.444794 10.011496 8.103020 7.267987 8.220765 27 C 12.703135 11.331818 9.338414 8.525726 9.415205 28 C 12.949284 11.760152 9.600244 8.809932 9.569650 29 C 11.978213 10.948847 8.688744 7.912514 8.566128 30 C 10.639332 9.578970 7.349554 6.542391 7.238589 31 C 14.318979 13.167675 10.972420 10.203260 10.922426 32 H 1.077318 3.125869 4.441213 5.198779 4.726857 33 H 3.142801 1.075935 2.841031 3.309731 3.996254 34 H 4.281671 3.495591 3.790408 2.785532 2.174619 35 H 5.599710 6.360162 6.128325 5.423265 3.867539 36 H 5.842637 5.198210 2.903960 2.186777 2.666123 37 H 9.628330 7.918293 6.519023 5.651597 6.784238 38 H 11.430572 9.852932 8.139662 7.309693 8.353067 39 H 13.576593 12.120276 10.213702 9.408492 10.341485 40 H 12.356080 11.481268 9.143624 8.407650 8.940232 41 H 9.922849 9.026741 6.719874 5.935842 6.508864 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384451 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549206 4.676600 4.973368 4.270903 2.989839 22 C 4.494083 5.664211 6.081237 5.487398 4.281284 23 C 6.429524 7.627048 8.221831 7.786353 6.640494 24 C 6.543459 7.632142 7.996561 7.391330 6.289050 25 C 7.848100 8.849326 9.095716 8.427528 7.403937 26 C 8.959129 9.998017 10.338782 9.741021 8.707592 27 C 10.183618 11.160495 11.411564 10.768214 9.791976 28 C 10.425154 11.300892 11.382477 10.643271 9.750245 29 C 9.494055 10.304613 10.271429 9.460019 8.610629 30 C 8.171568 9.038192 9.071776 8.280080 7.361718 31 C 11.783876 12.612319 12.633509 11.873559 11.033569 32 H 4.727984 4.846739 5.039860 5.007633 4.812162 33 H 4.037117 5.143736 6.065550 6.028659 5.070155 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947822 4.854801 4.842464 3.900620 2.686817 37 H 7.285789 8.490890 9.163996 8.798377 7.666062 38 H 8.994920 10.102094 10.580184 10.072878 8.995702 39 H 11.058344 12.059854 12.371495 11.771264 10.783223 40 H 9.913325 10.626457 10.454265 9.577049 8.820386 41 H 7.513277 8.310577 8.230703 7.364858 6.487240 42 H 4.061065 5.005069 5.089441 4.185913 2.943432 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792878 3.598273 2.551318 1.467603 0.000000 26 C 6.004963 4.716510 3.012221 2.499928 1.397113 27 C 7.201071 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455526 5.537602 4.960286 3.745630 2.413882 30 C 5.092592 4.157183 3.788733 2.470788 1.398102 31 C 8.773315 7.727947 6.606784 5.678730 4.211372 32 H 6.502420 7.732751 9.810361 9.939827 11.272997 33 H 4.633329 5.291264 6.670212 7.267167 8.716187 34 H 3.878531 4.599694 6.240131 6.583220 7.950664 35 H 6.010099 7.079267 9.170688 8.914630 9.955200 36 H 1.080695 2.083324 4.442312 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184185 4.827427 2.704206 2.736315 2.159458 39 H 8.132171 6.856260 5.044681 4.638571 3.393261 40 H 6.936743 6.178771 5.902660 4.610815 3.394535 41 H 4.465566 3.770897 4.061398 2.659498 2.142540 42 H 2.684596 3.865852 6.051881 5.870077 7.065294 43 H 2.813238 3.526827 5.232953 5.433403 6.755140 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425296 13.664642 13.857840 12.840608 11.518270 33 H 9.578667 10.929158 11.474819 10.773131 9.402137 34 H 8.946356 10.225444 10.606832 9.789130 8.447536 35 H 11.194533 12.223367 12.142943 11.015373 9.868599 36 H 6.234878 7.305227 7.293866 6.206404 4.909548 37 H 2.874556 4.204857 5.250219 5.291675 4.305968 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260685 9.410609 9.524257 8.513303 7.227969 43 H 7.753577 9.007599 9.373761 8.572754 7.247283 31 32 33 34 35 31 C 0.000000 32 H 15.211652 0.000000 33 H 12.894438 4.154526 0.000000 34 H 11.991963 5.008640 3.572874 0.000000 35 H 13.351910 5.625585 7.021263 4.248733 0.000000 36 H 8.610156 6.653133 5.401915 4.511807 5.828154 37 H 6.580276 10.666583 7.292637 6.987949 10.097953 38 H 4.566924 12.444706 9.315206 8.853361 11.462912 39 H 2.665387 14.558799 11.651987 11.032012 13.184441 40 H 2.667073 13.164969 11.392952 10.308050 11.141469 41 H 4.583015 10.754227 8.960344 7.902995 9.013972 42 H 10.847436 4.578905 3.826682 4.525831 6.122994 43 H 10.749854 5.144615 2.779308 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585789 2.201806 0.000000 39 H 8.302175 4.645021 2.446182 0.000000 40 H 6.530810 6.313316 4.946017 4.292149 0.000000 41 H 4.103890 4.788138 4.288538 4.944314 2.472272 42 H 2.671265 7.020540 8.426250 10.337917 8.855449 43 H 3.372048 6.051976 7.701696 9.822302 9.108599 41 42 43 41 H 0.000000 42 H 6.496002 0.000000 43 H 6.740246 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355784 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0829158344 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0477240673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000067 -0.000037 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3006. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1690 218. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001137 -0.000000120 -0.000000535 2 9 -0.000001826 0.000002662 0.000000583 3 9 0.000000746 -0.000000178 0.000000228 4 8 -0.000001516 0.000000010 -0.000000595 5 1 -0.000001723 0.000000680 -0.000000298 6 7 -0.000002221 -0.000000297 -0.000001295 7 7 -0.000001026 -0.000000554 -0.000000629 8 7 -0.000001153 -0.000000847 -0.000001057 9 7 0.000000671 -0.000000276 0.000000057 10 7 0.000003734 -0.000000758 0.000001059 11 6 -0.000001744 -0.000000368 -0.000000881 12 6 -0.000002408 -0.000000467 -0.000000872 13 6 -0.000000694 -0.000000841 -0.000000506 14 6 -0.000000887 -0.000000059 -0.000000145 15 6 -0.000000455 0.000000677 0.000000180 16 6 -0.000001251 0.000001428 0.000000148 17 6 -0.000001149 0.000002093 0.000000662 18 6 -0.000000382 0.000001878 0.000000839 19 6 0.000000423 0.000001586 0.000000932 20 6 0.000000490 0.000000799 0.000000643 21 6 0.000000078 -0.000000228 -0.000000256 22 6 0.000000008 -0.000000270 -0.000000108 23 6 -0.000000453 -0.000000385 -0.000000500 24 6 0.000000342 -0.000000345 0.000000121 25 6 0.000001146 -0.000000384 0.000000147 26 6 0.000000921 -0.000000585 0.000000028 27 6 0.000001585 -0.000000595 0.000000297 28 6 0.000002514 -0.000000681 0.000000539 29 6 0.000002634 -0.000000480 0.000000870 30 6 0.000002004 -0.000000497 0.000000547 31 6 0.000003057 -0.000000667 0.000000949 32 1 -0.000001642 -0.000000222 -0.000000786 33 1 -0.000002612 -0.000000647 -0.000001340 34 1 -0.000001960 0.000001414 -0.000000040 35 1 -0.000000271 0.000002691 0.000001227 36 1 0.000000673 -0.000000173 0.000000205 37 1 -0.000000841 -0.000000418 -0.000000531 38 1 0.000000255 -0.000000654 -0.000000248 39 1 0.000001420 -0.000000782 0.000000179 40 1 0.000003337 -0.000000440 0.000001099 41 1 0.000002135 -0.000000284 0.000000698 42 1 0.000000012 -0.000001050 -0.000000566 43 1 -0.000000840 -0.000001365 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003734 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000056 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 25 106 DE= 3.05D-11 DEPred=-1.08D-11 R=-2.83D+00 Trust test=-2.83D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 Eigenvalues --- 0.00093 0.00352 0.00521 0.00619 0.00951 Eigenvalues --- 0.01179 0.01335 0.01525 0.01630 0.01843 Eigenvalues --- 0.01868 0.01902 0.02018 0.02103 0.02120 Eigenvalues --- 0.02134 0.02153 0.02184 0.02190 0.02225 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02301 Eigenvalues --- 0.02361 0.02474 0.02482 0.02506 0.02632 Eigenvalues --- 0.02724 0.03697 0.04739 0.05354 0.05523 Eigenvalues --- 0.05732 0.06444 0.06575 0.07299 0.07409 Eigenvalues --- 0.07962 0.08370 0.09141 0.11794 0.12783 Eigenvalues --- 0.14169 0.15820 0.15874 0.15963 0.15995 Eigenvalues --- 0.16004 0.16009 0.16021 0.16078 0.16125 Eigenvalues --- 0.16152 0.16800 0.20125 0.21354 0.22090 Eigenvalues --- 0.22940 0.23022 0.23275 0.23717 0.23864 Eigenvalues --- 0.24006 0.24374 0.24790 0.24923 0.24990 Eigenvalues --- 0.25248 0.25740 0.25883 0.26234 0.26860 Eigenvalues --- 0.28656 0.29681 0.33029 0.34012 0.34773 Eigenvalues --- 0.34959 0.35428 0.35547 0.35784 0.35868 Eigenvalues --- 0.35890 0.35936 0.35965 0.36156 0.36351 Eigenvalues --- 0.36467 0.36560 0.36965 0.38198 0.40960 Eigenvalues --- 0.41223 0.41552 0.42624 0.42928 0.43069 Eigenvalues --- 0.43791 0.44925 0.45953 0.46308 0.46405 Eigenvalues --- 0.46888 0.47291 0.47533 0.47811 0.50165 Eigenvalues --- 0.50517 0.52281 0.52463 0.52623 0.53433 Eigenvalues --- 0.53926 0.54978 0.55499 0.57184 0.58019 Eigenvalues --- 0.61004 0.67136 1.28839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.27212377D-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: 0.43168 0.56832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 -0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 -0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 -0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 0.00000 2.53285 R14 2.51941 0.00000 -0.00000 0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 -0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 -0.00000 0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 0.00000 -0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 -0.00000 0.00000 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0.07878 D59 3.13608 -0.00000 -0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 -0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 -0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 -0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 -0.00000 0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 -0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 -0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 -0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 -0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 -0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 -0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06509 0.00000 -0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 -0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 -0.00000 0.00000 -0.00000 3.13377 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.439980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233574 5.343779 7.762171 2 9 0 -0.194410 7.364152 1.412221 3 9 0 2.991347 10.101034 4.849272 4 8 0 2.755390 5.899210 5.089572 5 1 0 1.812190 5.708050 5.018232 6 7 0 4.877957 6.224329 1.533472 7 7 0 4.822026 8.232278 2.564653 8 7 0 4.703351 7.230565 3.463964 9 7 0 1.900427 7.716658 8.766761 10 7 0 -0.131169 9.169925 15.925976 11 6 0 4.927765 7.576514 1.427351 12 6 0 4.727054 6.045535 2.830287 13 6 0 4.437390 7.514117 4.849484 14 6 0 2.941736 7.292269 5.172581 15 6 0 2.057496 8.057054 4.146134 16 6 0 1.276719 7.346037 3.235940 17 6 0 0.554446 8.056570 2.294864 18 6 0 0.537349 9.448221 2.270983 19 6 0 1.343644 10.155236 3.146612 20 6 0 2.095433 9.442815 4.036931 21 6 0 2.587091 7.820919 6.500031 22 6 0 2.230949 7.104865 7.620928 23 6 0 1.795339 5.502574 9.373657 24 6 0 1.660192 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083403 6.438393 12.146898 27 6 0 0.720688 6.909107 13.394995 28 6 0 0.549308 8.281626 13.593528 29 6 0 0.744358 9.176112 12.536722 30 6 0 1.106497 8.695387 11.293533 31 6 0 0.173849 8.771804 14.881149 32 1 0 5.052076 8.090975 0.489006 33 1 0 4.635066 5.108507 3.351011 34 1 0 1.258576 6.267408 3.203871 35 1 0 -0.148969 9.934295 1.583841 36 1 0 2.595198 8.894971 6.619388 37 1 0 1.646562 4.628499 9.985833 38 1 0 1.216337 5.374985 12.012067 39 1 0 0.571079 6.221921 14.214373 40 1 0 0.611028 10.236049 12.695253 41 1 0 1.258923 9.376327 10.469665 42 1 0 4.715617 8.544810 5.032924 43 1 0 5.023332 6.850333 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092170 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799903 4.446620 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154135 4.670013 7 N 6.485191 5.219806 3.473200 4.011160 4.631510 8 N 5.304182 5.311832 3.617959 2.865251 3.618372 9 N 2.598219 7.655186 4.714029 4.189964 4.253676 10 N 9.320897 14.625796 11.546014 11.681501 11.607761 11 C 7.236969 5.126598 4.672522 4.576508 5.108071 12 C 5.570762 5.288712 4.851397 3.002206 3.660251 13 C 4.248637 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354641 2.456302 2.517648 16 C 5.040969 2.343182 3.623920 2.777719 2.479172 17 C 6.330098 1.348810 4.079622 4.160378 3.809750 18 C 7.062348 2.369872 3.618818 5.045753 4.812637 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540631 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694515 22 C 1.766743 6.670655 4.151783 2.852439 2.983367 23 C 1.677543 8.414811 6.560969 4.408220 4.360302 24 C 2.557209 8.556302 6.030203 4.879667 4.868672 25 C 3.983338 9.783436 7.036878 6.335879 6.299929 26 C 4.663357 10.850029 8.385137 7.272696 7.202945 27 C 6.038857 12.026278 9.400728 8.610457 8.532531 28 C 6.743324 12.238429 9.259363 9.102746 9.041785 29 C 6.300863 11.310129 8.062340 8.381073 8.348378 30 C 4.997409 10.055092 6.859810 7.001899 6.985814 31 C 8.165395 13.547293 10.504461 10.525737 10.456954 32 H 8.269823 5.376450 5.224831 5.589616 6.057151 33 H 5.028007 5.671921 5.465521 2.679737 3.332823 34 H 4.752032 2.554217 4.517359 2.435547 1.977695 35 H 8.057363 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185848 7.625047 5.178569 5.086249 38 H 4.370052 10.876752 8.763094 7.110867 7.027069 39 H 6.720560 12.875782 10.421628 9.388150 9.293731 40 H 7.134582 11.670619 8.200218 9.014036 8.993454 41 H 4.953980 9.391397 5.925817 6.578386 6.593974 42 H 4.884253 6.213841 2.329950 3.293160 4.059226 43 H 3.905507 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506867 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312974 13 C 3.585191 2.425727 1.439029 4.671430 12.095540 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189735 2.854643 4.635810 12.033014 16 C 4.138302 3.715542 3.436152 5.578203 12.897509 17 C 4.757055 4.279708 4.388906 6.619113 13.693679 18 C 5.456948 4.463544 4.867934 6.859404 13.674180 19 C 5.526809 4.016913 4.465652 6.151646 12.901863 20 C 4.936436 3.326758 3.467504 5.038744 12.098827 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935656 6.809329 2.298158 7.752019 24 C 8.845347 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431134 5.370337 26 C 11.273388 10.441012 9.440599 3.704972 4.818495 27 C 12.587595 11.656246 10.704688 4.844015 3.498975 28 C 12.977466 11.827706 10.998585 5.044045 2.586975 29 C 12.119042 10.814821 10.088296 4.204653 3.500519 30 C 10.751225 9.498051 8.739864 2.823617 4.818354 31 C 14.379804 13.175459 12.379173 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319626 33 H 2.146510 3.226647 2.126159 6.603866 14.047842 34 H 3.986478 4.119161 3.586335 5.784293 13.122804 35 H 6.247909 5.345058 5.864301 7.791808 14.362500 36 H 6.181413 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658295 3.329761 7.685713 38 H 11.132376 10.508032 9.416608 4.059978 5.615696 39 H 13.392328 12.562964 11.561329 5.803265 3.480441 40 H 12.604997 11.152429 10.535500 4.841790 3.482104 41 H 10.143375 8.746072 8.096187 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748965 11.939040 43 H 4.000194 3.234112 2.078038 4.614613 11.875698 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982605 3.592242 2.540349 1.555753 0.000000 16 C 4.080963 3.709538 3.552691 2.554554 1.394135 17 C 4.484301 4.662789 4.679486 3.816355 2.384609 18 C 4.846727 5.426299 5.059619 4.341483 2.786106 19 C 4.738311 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504813 3.566057 2.556314 3.607069 23 C 8.789601 7.190650 5.612029 4.708107 5.824182 24 C 8.969955 7.610524 5.671268 4.773333 5.745741 25 C 10.326186 9.035969 6.991594 6.140968 7.019845 26 C 11.444786 10.011482 8.103003 7.267985 8.220775 27 C 12.703128 11.331805 9.338398 8.525724 9.415216 28 C 12.949283 11.760146 9.600237 8.809931 9.569657 29 C 11.978219 10.948848 8.688747 7.912516 8.566131 30 C 10.639338 9.578971 7.349558 6.542392 7.238590 31 C 14.318978 13.167669 10.972413 10.203260 10.922434 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996250 34 H 4.281674 3.495588 3.790407 2.785532 2.174619 35 H 5.599719 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918287 6.519017 5.651596 6.784242 38 H 11.430557 9.852911 8.139634 7.309688 8.353080 39 H 13.576582 12.120258 10.213680 9.408489 10.341499 40 H 12.356091 11.481274 9.143634 8.407653 8.940231 41 H 9.922862 9.026750 6.719889 5.935845 6.508860 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398479 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494089 5.664217 6.081242 5.487402 4.281286 23 C 6.429532 7.627058 8.221839 7.786358 6.640497 24 C 6.543468 7.632152 7.996570 7.391336 6.289054 25 C 7.848110 8.849338 9.095728 8.427536 7.403942 26 C 8.959149 9.998043 10.338807 9.741037 8.707601 27 C 10.183638 11.160521 11.411589 10.768231 9.791985 28 C 10.425166 11.300907 11.382491 10.643282 9.750252 29 C 9.494057 10.304615 10.271430 9.460021 8.610632 30 C 8.171568 9.038191 9.071774 8.280080 7.361719 31 C 11.783889 12.612335 12.633525 11.873570 11.033576 32 H 4.727991 4.846749 5.039873 5.007645 4.812170 33 H 4.037112 5.143732 6.065547 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686816 37 H 7.285798 8.490901 9.164005 8.798382 7.666065 38 H 8.994948 10.102130 10.580217 10.072899 8.995712 39 H 11.058370 12.059888 12.371528 11.771285 10.783234 40 H 9.913320 10.626449 10.454258 9.577046 8.820386 41 H 7.513267 8.310561 8.230688 7.364848 6.487237 42 H 4.061063 5.005067 5.089440 4.185911 2.943430 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716508 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393674 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732754 9.810360 9.939827 11.272998 33 H 4.633326 5.291258 6.670202 7.267158 8.716179 34 H 3.878534 4.599700 6.240140 6.583229 7.950674 35 H 6.010100 7.079272 9.170698 8.914641 9.955213 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902659 4.610815 3.394535 41 H 4.465571 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865848 6.051874 5.870071 7.065287 43 H 2.813236 3.526821 5.232942 5.433392 6.755128 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840616 11.518277 33 H 9.578650 10.929142 11.474810 10.773129 9.402136 34 H 8.946377 10.225465 10.606843 9.789131 8.447535 35 H 11.194563 12.223397 12.142960 11.015374 9.868597 36 H 6.234875 7.305224 7.293866 6.206407 4.909551 37 H 2.874555 4.204855 5.250216 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260666 9.410591 9.524250 8.513309 7.227977 43 H 7.753550 9.007573 9.373749 8.572755 7.247287 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991975 5.008646 3.572868 0.000000 35 H 13.351929 5.625598 7.021261 4.248734 0.000000 36 H 8.610157 6.653138 5.401913 4.511808 5.828154 37 H 6.580273 10.666583 7.292628 6.987959 10.097963 38 H 4.566925 12.444694 9.315181 8.853390 11.462951 39 H 2.665387 14.558791 11.651966 11.032039 13.184480 40 H 2.667073 13.164981 11.392955 10.308044 11.141460 41 H 4.583015 10.754241 8.960350 7.902984 9.013953 42 H 10.847429 4.578904 3.826683 4.525830 6.122993 43 H 10.749842 5.144614 2.779310 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585783 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103897 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020534 8.426220 10.337892 8.855463 43 H 3.372047 6.051966 7.701655 9.822269 9.108610 41 42 43 41 H 0.000000 42 H 6.496023 0.000000 43 H 6.740265 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826585288 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474667678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2862 536. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001085 -0.000000244 -0.000000548 2 9 -0.000001816 0.000002705 0.000000661 3 9 0.000000895 0.000000008 0.000000356 4 8 -0.000001568 0.000000077 -0.000000577 5 1 -0.000001705 0.000000654 -0.000000340 6 7 -0.000002462 -0.000000347 -0.000001149 7 7 -0.000000940 -0.000000571 -0.000000654 8 7 -0.000001269 -0.000000697 -0.000000850 9 7 0.000000638 -0.000000262 0.000000120 10 7 0.000003693 -0.000000755 0.000001077 11 6 -0.000001679 -0.000000368 -0.000000850 12 6 -0.000002161 -0.000000567 -0.000001154 13 6 -0.000000666 -0.000000873 -0.000000720 14 6 -0.000000704 -0.000000047 -0.000000314 15 6 -0.000000562 0.000000714 0.000000147 16 6 -0.000001256 0.000001390 0.000000229 17 6 -0.000001128 0.000002052 0.000000597 18 6 -0.000000293 0.000002105 0.000000944 19 6 0.000000383 0.000001354 0.000000850 20 6 0.000000200 0.000000708 0.000000431 21 6 0.000000017 -0.000000149 -0.000000087 22 6 -0.000000073 -0.000000227 -0.000000136 23 6 -0.000000492 -0.000000368 -0.000000384 24 6 0.000000423 -0.000000379 -0.000000024 25 6 0.000001112 -0.000000453 0.000000212 26 6 0.000000902 -0.000000596 0.000000066 27 6 0.000001564 -0.000000654 0.000000284 28 6 0.000002451 -0.000000612 0.000000668 29 6 0.000002668 -0.000000487 0.000000823 30 6 0.000002004 -0.000000397 0.000000588 31 6 0.000003151 -0.000000707 0.000000850 32 1 -0.000001660 -0.000000211 -0.000000762 33 1 -0.000002569 -0.000000640 -0.000001339 34 1 -0.000001922 0.000001421 -0.000000038 35 1 -0.000000221 0.000002637 0.000001262 36 1 0.000000694 -0.000000191 0.000000178 37 1 -0.000000834 -0.000000417 -0.000000542 38 1 0.000000230 -0.000000639 -0.000000235 39 1 0.000001408 -0.000000771 0.000000158 40 1 0.000003352 -0.000000440 0.000001099 41 1 0.000002158 -0.000000299 0.000000697 42 1 -0.000000001 -0.000001087 -0.000000552 43 1 -0.000000878 -0.000001374 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001150 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 0.000000007 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 25 107 DE= 1.86D-11 DEPred=-1.44D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00090 0.00327 0.00510 0.00620 0.00966 Eigenvalues --- 0.01173 0.01334 0.01534 0.01630 0.01844 Eigenvalues --- 0.01880 0.01910 0.02012 0.02106 0.02120 Eigenvalues --- 0.02134 0.02156 0.02184 0.02190 0.02225 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02301 Eigenvalues --- 0.02369 0.02475 0.02482 0.02507 0.02663 Eigenvalues --- 0.02726 0.03707 0.04743 0.05349 0.05538 Eigenvalues --- 0.05769 0.06423 0.06519 0.07303 0.07430 Eigenvalues --- 0.07959 0.08386 0.09150 0.11897 0.12792 Eigenvalues --- 0.14309 0.15816 0.15881 0.15961 0.15997 Eigenvalues --- 0.16004 0.16008 0.16020 0.16077 0.16128 Eigenvalues --- 0.16151 0.16812 0.20046 0.21459 0.22101 Eigenvalues --- 0.22954 0.23028 0.23282 0.23703 0.23851 Eigenvalues --- 0.24037 0.24401 0.24790 0.24928 0.24996 Eigenvalues --- 0.25246 0.25754 0.25887 0.26240 0.26870 Eigenvalues --- 0.28655 0.29692 0.33034 0.34130 0.34787 Eigenvalues --- 0.34958 0.35413 0.35549 0.35782 0.35868 Eigenvalues --- 0.35892 0.35938 0.35967 0.36157 0.36352 Eigenvalues --- 0.36471 0.36573 0.36990 0.38230 0.40967 Eigenvalues --- 0.41242 0.41573 0.42719 0.42923 0.43069 Eigenvalues --- 0.43797 0.44919 0.46010 0.46341 0.46385 Eigenvalues --- 0.46863 0.47287 0.47537 0.47828 0.50098 Eigenvalues --- 0.50524 0.52251 0.52541 0.52650 0.53471 Eigenvalues --- 0.53923 0.54967 0.55331 0.57160 0.57963 Eigenvalues --- 0.61024 0.67268 1.28839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.69822402D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.01381366D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 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0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.037231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233583 5.343779 7.762173 2 9 0 -0.194415 7.364141 1.412229 3 9 0 2.991343 10.101034 4.849270 4 8 0 2.755398 5.899210 5.089573 5 1 0 1.812199 5.708047 5.018234 6 7 0 4.877955 6.224335 1.533468 7 7 0 4.822021 8.232283 2.564650 8 7 0 4.703353 7.230570 3.463961 9 7 0 1.900431 7.716657 8.766761 10 7 0 -0.131178 9.169927 15.925972 11 6 0 4.927759 7.576519 1.427347 12 6 0 4.727058 6.045540 2.830284 13 6 0 4.437393 7.514122 4.849482 14 6 0 2.941741 7.292270 5.172581 15 6 0 2.057497 8.057051 4.146136 16 6 0 1.276719 7.346031 3.235945 17 6 0 0.554442 8.056562 2.294870 18 6 0 0.537341 9.448213 2.270988 19 6 0 1.343636 10.155230 3.146614 20 6 0 2.095429 9.442813 4.036932 21 6 0 2.587096 7.820919 6.500032 22 6 0 2.230955 7.104865 7.620929 23 6 0 1.795346 5.502574 9.373658 24 6 0 1.660196 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084018 26 6 0 1.083378 6.438391 12.146891 27 6 0 0.720661 6.909106 13.394988 28 6 0 0.549305 8.281627 13.593526 29 6 0 0.744380 9.176114 12.536726 30 6 0 1.106521 8.695389 11.293538 31 6 0 0.173843 8.771806 14.881146 32 1 0 5.052064 8.090981 0.489002 33 1 0 4.635076 5.108512 3.351009 34 1 0 1.258579 6.267402 3.203876 35 1 0 -0.148980 9.934284 1.583848 36 1 0 2.595202 8.894971 6.619389 37 1 0 1.646572 4.628498 9.985834 38 1 0 1.216293 5.374981 12.012056 39 1 0 0.571031 6.221918 14.214361 40 1 0 0.611069 10.236053 12.695262 41 1 0 1.258967 9.376331 10.469675 42 1 0 4.715619 8.544816 5.032921 43 1 0 5.023338 6.850339 5.481700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092166 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799902 4.446619 4.551622 0.965017 0.000000 6 N 6.823844 5.200269 5.438993 4.154135 4.670011 7 N 6.485192 5.219806 3.473198 4.011159 4.631508 8 N 5.304184 5.311833 3.617958 2.865251 3.618371 9 N 2.598218 7.655181 4.714030 4.189964 4.253676 10 N 9.320897 14.625786 11.546013 11.681501 11.607760 11 C 7.236970 5.126597 4.672519 4.576507 5.108069 12 C 5.570765 5.288713 4.851396 3.002207 3.660250 13 C 4.248639 5.769822 2.963642 2.344076 3.190929 14 C 3.317241 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479170 17 C 6.330095 1.348810 4.079622 4.160378 3.809749 18 C 7.062345 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670652 4.151784 2.852439 2.983366 23 C 1.677543 8.414804 6.560970 4.408220 4.360300 24 C 2.557209 8.556296 6.030204 4.879667 4.868671 25 C 3.983338 9.783428 7.036879 6.335879 6.299928 26 C 4.663358 10.850011 8.385139 7.272696 7.202940 27 C 6.038857 12.026260 9.400729 8.610457 8.532526 28 C 6.743325 12.238419 9.259363 9.102746 9.041784 29 C 6.300863 11.310129 8.062338 8.381073 8.348380 30 C 4.997409 10.055095 6.859809 7.001899 6.985817 31 C 8.165395 13.547283 10.504461 10.525737 10.456953 32 H 8.269823 5.376447 5.224828 5.589614 6.057148 33 H 5.028010 5.671923 5.465521 2.679738 3.332824 34 H 4.752029 2.554217 4.517359 2.435547 1.977693 35 H 8.057359 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102451 2.178264 3.367578 3.651476 37 H 2.408502 9.185841 7.625047 5.178569 5.086247 38 H 4.370053 10.876727 8.763098 7.110867 7.027061 39 H 6.720561 12.875758 10.421630 9.388149 9.293724 40 H 7.134582 11.670626 8.200214 9.014037 8.993459 41 H 4.953980 9.391409 5.925814 6.578387 6.593980 42 H 4.884255 6.213842 2.329950 3.293160 4.059226 43 H 3.905511 6.636983 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017670 0.000000 10 N 15.521344 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784115 14.312977 13 C 3.585191 2.425727 1.439029 4.671432 12.095544 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854643 4.635808 12.033010 16 C 4.138301 3.715541 3.436152 5.578199 12.897502 17 C 4.757054 4.279707 4.388906 6.619109 13.693670 18 C 5.456946 4.463542 4.867934 6.859400 13.674171 19 C 5.526807 4.016911 4.465651 6.151643 12.901856 20 C 4.936435 3.326755 3.467503 5.038742 12.098823 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838278 1.340324 8.877945 23 C 8.455294 7.935658 6.809332 2.298158 7.752019 24 C 8.845348 7.970603 6.993622 1.333216 6.837680 25 C 10.265279 9.271428 8.354736 2.431134 5.370337 26 C 11.273393 10.441018 9.440607 3.704972 4.818495 27 C 12.587600 11.656251 10.704695 4.844015 3.498975 28 C 12.977468 11.827707 10.998588 5.044045 2.586975 29 C 12.119040 10.814818 10.088294 4.204652 3.500519 30 C 10.751223 9.498047 8.739861 2.823616 4.818354 31 C 14.379805 13.175459 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603869 14.047846 34 H 3.986478 4.119161 3.586336 5.784290 13.122797 35 H 6.247907 5.345057 5.864301 7.791803 14.362489 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188636 8.839950 7.658298 3.329761 7.685715 38 H 11.132384 10.508042 9.416620 4.059979 5.615695 39 H 13.392335 12.562971 11.561339 5.803265 3.480441 40 H 12.604993 11.152422 10.535494 4.841789 3.482104 41 H 10.143370 8.746063 8.096179 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748967 11.939044 43 H 4.000194 3.234113 2.078038 4.614616 11.875704 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982603 3.592242 2.540350 1.555754 0.000000 16 C 4.080961 3.709539 3.552692 2.554555 1.394135 17 C 4.484299 4.662789 4.679487 3.816355 2.384609 18 C 4.846724 5.426300 5.059619 4.341483 2.786105 19 C 4.738308 5.332651 4.409824 3.854222 2.431254 20 C 4.279612 4.463511 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789603 7.190653 5.612032 4.708107 5.824179 24 C 8.969956 7.610526 5.671271 4.773334 5.745738 25 C 10.326186 9.035972 6.991597 6.140968 7.019842 26 C 11.444790 10.011489 8.103012 7.267986 8.220770 27 C 12.703132 11.331811 9.338406 8.525725 9.415210 28 C 12.949284 11.760149 9.600240 8.809931 9.569653 29 C 11.978216 10.948847 8.688745 7.912515 8.566130 30 C 10.639335 9.578970 7.349555 6.542391 7.238590 31 C 14.318978 13.167672 10.972416 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198781 4.726861 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495589 3.790408 2.785532 2.174619 35 H 5.599716 6.360164 6.128326 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666124 37 H 9.628329 7.918290 6.519020 5.651596 6.784240 38 H 11.430565 9.852922 8.139649 7.309691 8.353073 39 H 13.576588 12.120267 10.213692 9.408490 10.341491 40 H 12.356085 11.481270 9.143628 8.407652 8.940232 41 H 9.922855 9.026745 6.719880 5.935843 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384451 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973368 4.270903 2.989839 22 C 4.494086 5.664214 6.081239 5.487400 4.281285 23 C 6.429528 7.627053 8.221834 7.786355 6.640495 24 C 6.543463 7.632147 7.996565 7.391333 6.289052 25 C 7.848105 8.849332 9.095722 8.427532 7.403939 26 C 8.959138 9.998029 10.338793 9.741028 8.707596 27 C 10.183627 11.160507 11.411575 10.768221 9.791980 28 C 10.425160 11.300899 11.382483 10.643276 9.750248 29 C 9.494057 10.304615 10.271430 9.460020 8.610630 30 C 8.171569 9.038192 9.071776 8.280080 7.361719 31 C 11.783882 12.612327 12.633517 11.873564 11.033572 32 H 4.727989 4.846746 5.039869 5.007641 4.812167 33 H 4.037114 5.143734 6.065549 6.028658 5.070154 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842463 3.900619 2.686816 37 H 7.285793 8.490895 9.164000 8.798379 7.666064 38 H 8.994933 10.102110 10.580198 10.072887 8.995706 39 H 11.058356 12.059869 12.371510 11.771273 10.783228 40 H 9.913324 10.626454 10.454262 9.577048 8.820387 41 H 7.513274 8.310571 8.230697 7.364854 6.487239 42 H 4.061064 5.005068 5.089441 4.185912 2.943431 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678730 4.211372 32 H 6.502422 7.732753 9.810361 9.939827 11.272998 33 H 4.633327 5.291261 6.670207 7.267162 8.716182 34 H 3.878533 4.599697 6.240135 6.583225 7.950669 35 H 6.010099 7.079269 9.170692 8.914635 9.955206 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827425 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902660 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051878 5.870074 7.065290 43 H 2.813237 3.526824 5.232947 5.433397 6.755134 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664640 13.857841 12.840612 11.518273 33 H 9.578658 10.929150 11.474814 10.773129 9.402136 34 H 8.946366 10.225454 10.606838 9.789131 8.447537 35 H 11.194546 12.223380 12.142951 11.015373 9.868598 36 H 6.234877 7.305225 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260676 9.410601 9.524253 8.513305 7.227972 43 H 7.753564 9.007586 9.373755 8.572753 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894433 4.154526 0.000000 34 H 11.991969 5.008644 3.572871 0.000000 35 H 13.351918 5.625594 7.021262 4.248734 0.000000 36 H 8.610156 6.653136 5.401913 4.511808 5.828154 37 H 6.580274 10.666583 7.292632 6.987954 10.097957 38 H 4.566924 12.444701 9.315194 8.853374 11.462929 39 H 2.665387 14.558796 11.651976 11.032024 13.184458 40 H 2.667073 13.164975 11.392953 10.308048 11.141465 41 H 4.583015 10.754234 8.960346 7.902991 9.013964 42 H 10.847432 4.578905 3.826683 4.525831 6.122994 43 H 10.749848 5.144615 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585787 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103893 4.788137 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426236 10.337905 8.855455 43 H 3.372047 6.051971 7.701677 9.822286 9.108603 41 42 43 41 H 0.000000 42 H 6.496010 0.000000 43 H 6.740253 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355784 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827848476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475930844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3191 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3065. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2484 1704. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001090 -0.000000198 -0.000000582 2 9 -0.000001820 0.000002697 0.000000642 3 9 0.000000788 -0.000000097 0.000000265 4 8 -0.000001563 0.000000059 -0.000000585 5 1 -0.000001692 0.000000672 -0.000000325 6 7 -0.000002398 -0.000000346 -0.000001176 7 7 -0.000000959 -0.000000543 -0.000000670 8 7 -0.000001234 -0.000000746 -0.000000918 9 7 0.000000657 -0.000000259 0.000000077 10 7 0.000003694 -0.000000739 0.000001120 11 6 -0.000001693 -0.000000351 -0.000000840 12 6 -0.000002231 -0.000000571 -0.000001084 13 6 -0.000000678 -0.000000855 -0.000000643 14 6 -0.000000768 -0.000000094 -0.000000254 15 6 -0.000000562 0.000000796 0.000000117 16 6 -0.000001262 0.000001401 0.000000202 17 6 -0.000001126 0.000002045 0.000000621 18 6 -0.000000315 0.000002058 0.000000913 19 6 0.000000434 0.000001340 0.000000920 20 6 0.000000337 0.000000794 0.000000536 21 6 0.000000034 -0.000000170 -0.000000113 22 6 -0.000000043 -0.000000225 -0.000000161 23 6 -0.000000495 -0.000000378 -0.000000387 24 6 0.000000394 -0.000000375 0.000000048 25 6 0.000001125 -0.000000437 0.000000187 26 6 0.000000911 -0.000000596 0.000000082 27 6 0.000001573 -0.000000567 0.000000304 28 6 0.000002449 -0.000000596 0.000000691 29 6 0.000002633 -0.000000535 0.000000891 30 6 0.000001983 -0.000000402 0.000000597 31 6 0.000003174 -0.000000761 0.000000706 32 1 -0.000001652 -0.000000216 -0.000000766 33 1 -0.000002582 -0.000000634 -0.000001343 34 1 -0.000001931 0.000001410 -0.000000041 35 1 -0.000000239 0.000002658 0.000001242 36 1 0.000000690 -0.000000189 0.000000182 37 1 -0.000000838 -0.000000430 -0.000000528 38 1 0.000000253 -0.000000650 -0.000000240 39 1 0.000001430 -0.000000775 0.000000153 40 1 0.000003341 -0.000000454 0.000001081 41 1 0.000002141 -0.000000294 0.000000684 42 1 -0.000000001 -0.000001077 -0.000000559 43 1 -0.000000868 -0.000001373 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000031 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 25 108 DE= -4.68D-11 DEPred=-1.04D-12 R= 4.52D+01 Trust test= 4.52D+01 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00097 0.00350 0.00523 0.00620 0.00946 Eigenvalues --- 0.01180 0.01336 0.01525 0.01630 0.01844 Eigenvalues --- 0.01865 0.01902 0.02019 0.02103 0.02120 Eigenvalues --- 0.02134 0.02151 0.02184 0.02190 0.02224 Eigenvalues --- 0.02229 0.02234 0.02254 0.02259 0.02300 Eigenvalues --- 0.02365 0.02475 0.02482 0.02506 0.02639 Eigenvalues --- 0.02723 0.03712 0.04749 0.05356 0.05524 Eigenvalues --- 0.05717 0.06451 0.06546 0.07294 0.07394 Eigenvalues --- 0.07955 0.08384 0.09137 0.11871 0.12789 Eigenvalues --- 0.14162 0.15820 0.15874 0.15962 0.15995 Eigenvalues --- 0.16004 0.16008 0.16020 0.16076 0.16124 Eigenvalues --- 0.16151 0.16810 0.20189 0.21360 0.22088 Eigenvalues --- 0.22938 0.23026 0.23279 0.23711 0.23858 Eigenvalues --- 0.24023 0.24373 0.24787 0.24927 0.24996 Eigenvalues --- 0.25250 0.25744 0.25883 0.26233 0.26865 Eigenvalues --- 0.28638 0.29704 0.33018 0.34166 0.34771 Eigenvalues --- 0.34958 0.35424 0.35543 0.35781 0.35870 Eigenvalues --- 0.35893 0.35937 0.35967 0.36154 0.36353 Eigenvalues --- 0.36473 0.36576 0.36981 0.38161 0.40973 Eigenvalues --- 0.41177 0.41498 0.42597 0.42928 0.43081 Eigenvalues --- 0.43795 0.44930 0.45970 0.46344 0.46402 Eigenvalues --- 0.46837 0.47283 0.47541 0.47830 0.50100 Eigenvalues --- 0.50525 0.52267 0.52511 0.52630 0.53453 Eigenvalues --- 0.53908 0.54940 0.55327 0.57153 0.57934 Eigenvalues --- 0.61029 0.67235 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.64213911D-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= 9.66801075D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08116 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21053 D44 1.01783 -0.00000 0.00000 -0.00000 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-3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D79 -3.08789 0.00000 0.00000 0.00008 0.00008 -3.08781 D80 0.05477 0.00000 0.00000 0.00008 0.00008 0.05485 D81 0.06410 0.00000 0.00000 0.00009 0.00009 0.06419 D82 -3.07643 0.00000 0.00000 0.00009 0.00009 -3.07634 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00001 0.00001 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.670878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233548 5.343779 7.762166 2 9 0 -0.194398 7.364180 1.412203 3 9 0 2.991359 10.101033 4.849278 4 8 0 2.755370 5.899211 5.089569 5 1 0 1.812169 5.708059 5.018223 6 7 0 4.877952 6.224314 1.533478 7 7 0 4.822036 8.232263 2.564660 8 7 0 4.703349 7.230551 3.463970 9 7 0 1.900421 7.716659 8.766761 10 7 0 -0.131152 9.169920 15.925984 11 6 0 4.927773 7.576498 1.427358 12 6 0 4.727044 6.045521 2.830292 13 6 0 4.437384 7.514105 4.849489 14 6 0 2.941727 7.292269 5.172580 15 6 0 2.057498 8.057062 4.146130 16 6 0 1.276721 7.346051 3.235931 17 6 0 0.554459 8.056592 2.294852 18 6 0 0.537373 9.448243 2.270972 19 6 0 1.343668 10.155250 3.146607 20 6 0 2.095445 9.442823 4.036930 21 6 0 2.587083 7.820918 6.500031 22 6 0 2.230936 7.104865 7.620926 23 6 0 1.795319 5.502575 9.373653 24 6 0 1.660183 6.847937 9.749143 25 6 0 1.278785 7.323852 11.084020 26 6 0 1.083470 6.438397 12.146915 27 6 0 0.720759 6.909110 13.395015 28 6 0 0.549315 8.281623 13.593533 29 6 0 0.744294 9.176104 12.536710 30 6 0 1.106430 8.695381 11.293519 31 6 0 0.173861 8.771800 14.881156 32 1 0 5.052091 8.090959 0.489013 33 1 0 4.635046 5.108494 3.351016 34 1 0 1.258570 6.267423 3.203860 35 1 0 -0.148936 9.934323 1.583826 36 1 0 2.595198 8.894971 6.619389 37 1 0 1.646532 4.628501 9.985829 38 1 0 1.216460 5.374995 12.012096 39 1 0 0.571206 6.221927 14.214406 40 1 0 0.610914 10.236037 12.695230 41 1 0 1.258803 9.376318 10.469639 42 1 0 4.715619 8.544796 5.032930 43 1 0 5.023319 6.850316 5.481711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092177 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799907 4.446620 4.551621 0.965017 0.000000 6 N 6.823838 5.200263 5.438999 4.154134 4.670010 7 N 6.485189 5.219802 3.473206 4.011160 4.631509 8 N 5.304179 5.311829 3.617963 2.865250 3.618371 9 N 2.598219 7.655196 4.714029 4.189964 4.253680 10 N 9.320895 14.625818 11.546016 11.681501 11.607766 11 C 7.236966 5.126592 4.672527 4.576507 5.108069 12 C 5.570758 5.288707 4.851400 3.002205 3.660248 13 C 4.248634 5.769820 2.963644 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524225 3.609083 2.354641 2.456302 2.517647 16 C 5.040973 2.343182 3.623920 2.777719 2.479171 17 C 6.330104 1.348810 4.079622 4.160378 3.809750 18 C 7.062354 2.369872 3.618818 5.045753 4.812637 19 C 6.726480 3.628205 2.370003 4.886908 4.847675 20 C 5.540633 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816462 2.843827 2.389703 2.694517 22 C 1.766743 6.670662 4.151783 2.852438 2.983370 23 C 1.677543 8.414822 6.560969 4.408220 4.360307 24 C 2.557208 8.556315 6.030202 4.879666 4.868677 25 C 3.983337 9.783452 7.036878 6.335878 6.299934 26 C 4.663357 10.850072 8.385134 7.272696 7.202961 27 C 6.038855 12.026320 9.400725 8.610457 8.532546 28 C 6.743323 12.238448 9.259365 9.102745 9.041790 29 C 6.300862 11.310122 8.062345 8.381072 8.348373 30 C 4.997408 10.055081 6.859815 7.001898 6.985807 31 C 8.165393 13.547313 10.504463 10.525737 10.456959 32 H 8.269820 5.376443 5.224837 5.589615 6.057149 33 H 5.028001 5.671917 5.465523 2.679735 3.332820 34 H 4.752037 2.554217 4.517358 2.435546 1.977694 35 H 8.057370 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102455 2.178262 3.367578 3.651476 37 H 2.408503 9.185860 7.625046 5.178570 5.086254 38 H 4.370051 10.876815 8.763086 7.110867 7.027094 39 H 6.720560 12.875841 10.421623 9.388150 9.293751 40 H 7.134581 11.670595 8.200226 9.014035 8.993443 41 H 4.953979 9.391359 5.925827 6.578384 6.593957 42 H 4.884251 6.213838 2.329951 3.293160 4.059226 43 H 3.905502 6.636981 3.885356 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521339 14.280696 13.506864 7.582463 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784111 14.312969 13 C 3.585191 2.425727 1.439029 4.671427 12.095536 14 C 4.258234 3.349686 2.454887 3.765974 11.340364 15 C 4.259093 3.189735 2.854643 4.635815 12.033022 16 C 4.138298 3.715540 3.436149 5.578210 12.897521 17 C 4.757050 4.279705 4.388903 6.619122 13.693697 18 C 5.456944 4.463541 4.867931 6.859414 13.674200 19 C 5.526808 4.016912 4.465651 6.151653 12.901878 20 C 4.936437 3.326760 3.467505 5.038748 12.098836 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696199 5.792292 4.838275 1.340324 8.877945 23 C 8.455287 7.935654 6.809325 2.298158 7.752016 24 C 8.845343 7.970600 6.993615 1.333216 6.837680 25 C 10.265274 9.271426 8.354730 2.431135 5.370336 26 C 11.273375 10.440998 9.440581 3.704970 4.818494 27 C 12.587583 11.656234 10.704672 4.844014 3.498975 28 C 12.977463 11.827706 10.998582 5.044046 2.586975 29 C 12.119047 10.814832 10.088305 4.204655 3.500518 30 C 10.751231 9.498063 8.739874 2.823620 4.818353 31 C 14.379800 13.175458 12.379170 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319628 33 H 2.146510 3.226648 2.126159 6.603862 14.047835 34 H 3.986472 4.119158 3.586331 5.784300 13.122815 35 H 6.247903 5.345054 5.864298 7.791820 14.362526 36 H 6.181413 4.673202 4.143823 2.546044 9.701613 37 H 9.188631 8.839948 7.658292 3.329761 7.685707 38 H 11.132354 10.508007 9.416578 4.059974 5.615696 39 H 13.392311 12.562945 11.561306 5.803263 3.480441 40 H 12.605008 11.152448 10.535518 4.841793 3.482103 41 H 10.143389 8.746095 8.096210 2.462912 5.634384 42 H 4.202042 2.490253 2.046712 4.748962 11.939037 43 H 4.000195 3.234112 2.078038 4.614606 11.875688 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982605 3.592242 2.540349 1.555753 0.000000 16 C 4.080959 3.709535 3.552690 2.554554 1.394135 17 C 4.484296 4.662785 4.679484 3.816354 2.384609 18 C 4.846723 5.426297 5.059617 4.341483 2.786105 19 C 4.738311 5.332650 4.409823 3.854222 2.431254 20 C 4.279616 4.463513 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424267 22 C 6.771680 5.504810 3.566055 2.556314 3.607071 23 C 8.789598 7.190645 5.612025 4.708107 5.824186 24 C 8.969952 7.610519 5.671263 4.773333 5.745745 25 C 10.326184 9.035964 6.991589 6.140968 7.019851 26 C 11.444774 10.011466 8.102982 7.267982 8.220789 27 C 12.703117 11.331790 9.338379 8.525722 9.415229 28 C 12.949282 11.760141 9.600232 8.809932 9.569663 29 C 11.978228 10.948853 8.688758 7.912519 8.566130 30 C 10.639347 9.578978 7.349571 6.542395 7.238588 31 C 14.318977 13.167664 10.972409 10.203261 10.922441 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996250 34 H 4.281669 3.495583 3.790405 2.785531 2.174619 35 H 5.599713 6.360160 6.128323 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666125 37 H 9.628326 7.918283 6.519015 5.651597 6.784247 38 H 11.430536 9.852884 8.139600 7.309683 8.353098 39 H 13.576566 12.120237 10.213653 9.408486 10.341516 40 H 12.356106 11.481286 9.143655 8.407658 8.940226 41 H 9.922880 9.026767 6.719918 5.935851 6.508849 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811415 2.398479 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549210 4.676605 4.973372 4.270906 2.989841 22 C 4.494093 5.664223 6.081248 5.487406 4.281288 23 C 6.429540 7.627068 8.221849 7.786365 6.640500 24 C 6.543476 7.632164 7.996582 7.391345 6.289058 25 C 7.848120 8.849352 9.095743 8.427547 7.403948 26 C 8.959175 9.998078 10.338842 9.741060 8.707613 27 C 10.183663 11.160555 11.411624 10.768255 9.791998 28 C 10.425177 11.300923 11.382509 10.643296 9.750259 29 C 9.494053 10.304611 10.271429 9.460022 8.610633 30 C 8.171561 9.038182 9.071768 8.280078 7.361719 31 C 11.783900 12.612352 12.633544 11.873585 11.033585 32 H 4.727988 4.846745 5.039869 5.007645 4.812172 33 H 4.037110 5.143730 6.065545 6.028657 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947825 4.854804 4.842467 3.900622 2.686818 37 H 7.285805 8.490910 9.164014 8.798389 7.666069 38 H 8.994985 10.102180 10.580265 10.072930 8.995728 39 H 11.058404 12.059935 12.371574 11.771317 10.783250 40 H 9.913306 10.626431 10.454242 9.577038 8.820384 41 H 7.513243 8.310531 8.230660 7.364831 6.487229 42 H 4.061061 5.005064 5.089437 4.185909 2.943429 43 H 4.396166 5.619776 6.097686 5.469472 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792878 3.598273 2.551316 1.467603 0.000000 26 C 6.004958 4.716507 3.012221 2.499927 1.397113 27 C 7.201067 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250743 2.783362 29 C 6.455532 5.537605 4.960282 3.745630 2.413882 30 C 5.092598 4.157186 3.788729 2.470788 1.398102 31 C 8.773316 7.727947 6.606780 5.678729 4.211371 32 H 6.502424 7.732753 9.810358 9.939826 11.272997 33 H 4.633324 5.291255 6.670196 7.267152 8.716172 34 H 3.878535 4.599704 6.240148 6.583237 7.950684 35 H 6.010104 7.079280 9.170711 8.914656 9.955231 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232063 2.933630 38 H 6.184174 4.827421 2.704207 2.736313 2.159458 39 H 8.132165 6.856257 5.044681 4.638570 3.393261 40 H 6.936752 6.178775 5.902656 4.610815 3.394535 41 H 4.465578 3.770902 4.061394 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870066 7.065283 43 H 2.813234 3.526816 5.232934 5.433383 6.755119 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425280 13.664629 13.857842 12.840625 11.518286 33 H 9.578631 10.929125 11.474803 10.773132 9.402141 34 H 8.946403 10.225490 10.606854 9.789126 8.447527 35 H 11.194605 12.223440 12.142983 11.015372 9.868590 36 H 6.234871 7.305222 7.293868 6.206413 4.909558 37 H 2.874554 4.204852 5.250211 5.291666 4.305959 38 H 1.080133 2.124075 3.375576 3.866083 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864509 3.385328 2.139530 1.079662 42 H 8.260642 9.410570 9.524246 8.513323 7.227994 43 H 7.753517 9.007544 9.373740 8.572767 7.247302 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894421 4.154526 0.000000 34 H 11.991986 5.008640 3.572864 0.000000 35 H 13.351953 5.625592 7.021258 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511809 5.828158 37 H 6.580267 10.666581 7.292623 6.987967 10.097975 38 H 4.566925 12.444676 9.315152 8.853430 11.463010 39 H 2.665387 14.558778 11.651943 11.032074 13.184537 40 H 2.667073 13.164996 11.392966 10.308029 11.141441 41 H 4.583015 10.754258 8.960364 7.902960 9.013921 42 H 10.847425 4.578904 3.826683 4.525827 6.122989 43 H 10.749832 5.144614 2.779310 4.438660 7.173341 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585775 2.201812 0.000000 39 H 8.302167 4.645018 2.446184 0.000000 40 H 6.530825 6.313305 4.946017 4.292149 0.000000 41 H 4.103909 4.788128 4.288538 4.944315 2.472273 42 H 2.671266 7.020532 8.426180 10.337861 8.855491 43 H 3.372046 6.051961 7.701602 9.822226 9.108637 41 42 43 41 H 0.000000 42 H 6.496061 0.000000 43 H 6.740303 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355791 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825319598 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473401964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000080 0.000045 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2826. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2826. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2143 1810. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001091 -0.000000213 -0.000000511 2 9 -0.000001803 0.000002704 0.000000649 3 9 0.000000911 0.000000001 0.000000380 4 8 -0.000001525 0.000000086 -0.000000596 5 1 -0.000001741 0.000000640 -0.000000310 6 7 -0.000002383 -0.000000327 -0.000001234 7 7 -0.000000987 -0.000000596 -0.000000620 8 7 -0.000001229 -0.000000736 -0.000000924 9 7 0.000000647 -0.000000275 0.000000046 10 7 0.000003710 -0.000000768 0.000001034 11 6 -0.000001692 -0.000000373 -0.000000868 12 6 -0.000002237 -0.000000487 -0.000001040 13 6 -0.000000711 -0.000000883 -0.000000674 14 6 -0.000000711 -0.000000007 -0.000000269 15 6 -0.000000494 0.000000554 0.000000232 16 6 -0.000001260 0.000001426 0.000000183 17 6 -0.000001131 0.000002117 0.000000619 18 6 -0.000000339 0.000001933 0.000000916 19 6 0.000000308 0.000001592 0.000000764 20 6 0.000000272 0.000000646 0.000000499 21 6 0.000000025 -0.000000154 -0.000000184 22 6 -0.000000104 -0.000000257 -0.000000035 23 6 -0.000000446 -0.000000378 -0.000000475 24 6 0.000000420 -0.000000367 0.000000017 25 6 0.000001117 -0.000000420 0.000000174 26 6 0.000000893 -0.000000604 0.000000061 27 6 0.000001552 -0.000000643 0.000000275 28 6 0.000002468 -0.000000648 0.000000632 29 6 0.000002681 -0.000000481 0.000000825 30 6 0.000002024 -0.000000410 0.000000557 31 6 0.000003111 -0.000000667 0.000000973 32 1 -0.000001656 -0.000000214 -0.000000777 33 1 -0.000002583 -0.000000653 -0.000001334 34 1 -0.000001940 0.000001419 -0.000000038 35 1 -0.000000230 0.000002649 0.000001270 36 1 0.000000683 -0.000000181 0.000000192 37 1 -0.000000826 -0.000000426 -0.000000557 38 1 0.000000205 -0.000000643 -0.000000234 39 1 0.000001400 -0.000000783 0.000000162 40 1 0.000003361 -0.000000425 0.000001102 41 1 0.000002171 -0.000000297 0.000000707 42 1 0.000000017 -0.000001072 -0.000000550 43 1 -0.000000859 -0.000001377 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003710 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000033 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 25 109 DE= 2.00D-11 DEPred=-1.67D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00103 0.00322 0.00507 0.00620 0.00965 Eigenvalues --- 0.01177 0.01332 0.01530 0.01630 0.01844 Eigenvalues --- 0.01872 0.01902 0.02011 0.02108 0.02120 Eigenvalues --- 0.02135 0.02155 0.02184 0.02190 0.02224 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02300 Eigenvalues --- 0.02372 0.02476 0.02480 0.02507 0.02691 Eigenvalues --- 0.02727 0.03719 0.04761 0.05333 0.05546 Eigenvalues --- 0.05717 0.06437 0.06506 0.07281 0.07414 Eigenvalues --- 0.07956 0.08383 0.09154 0.11880 0.12792 Eigenvalues --- 0.14306 0.15790 0.15883 0.15961 0.15998 Eigenvalues --- 0.16004 0.16008 0.16020 0.16077 0.16133 Eigenvalues --- 0.16150 0.16812 0.20157 0.21493 0.22106 Eigenvalues --- 0.22951 0.23027 0.23284 0.23701 0.23853 Eigenvalues --- 0.24018 0.24403 0.24776 0.24931 0.25001 Eigenvalues --- 0.25243 0.25763 0.25884 0.26244 0.26899 Eigenvalues --- 0.28641 0.29712 0.33034 0.34132 0.34782 Eigenvalues --- 0.34955 0.35387 0.35549 0.35781 0.35869 Eigenvalues --- 0.35894 0.35938 0.35969 0.36156 0.36353 Eigenvalues --- 0.36471 0.36576 0.36959 0.38125 0.40989 Eigenvalues --- 0.41182 0.41487 0.42638 0.42930 0.43101 Eigenvalues --- 0.43827 0.44908 0.45956 0.46316 0.46386 Eigenvalues --- 0.46828 0.47294 0.47529 0.47823 0.50060 Eigenvalues --- 0.50526 0.52207 0.52509 0.52654 0.53457 Eigenvalues --- 0.53911 0.54963 0.55158 0.57121 0.57955 Eigenvalues --- 0.61006 0.67104 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.02507930D-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: 0.47063 0.52937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 -0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 -0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 -0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 -0.00000 0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 -0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 -0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 -0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 -0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 -0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 0.00000 2.64203 R38 2.61226 0.00000 -0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 -0.00000 0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 0.00000 2.04088 R46 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 -0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 -0.00000 0.00000 -0.00000 2.10702 A7 2.25356 0.00000 -0.00000 0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 0.00000 1.95729 A9 2.01039 -0.00000 -0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 -0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 -0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 0.00000 -0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 -0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 -0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 -0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 2.10806 A60 2.07173 -0.00000 -0.00000 0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 -0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 -0.00000 0.00000 0.00000 2.09472 A64 2.09887 -0.00000 -0.00000 0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 -0.00000 0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 -0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D1 -0.00577 0.00000 0.00000 -0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 -0.00000 0.00000 3.08078 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 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D59 3.13608 -0.00000 -0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 -0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 -0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 -0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 -0.00000 0.00000 -0.00000 3.05703 D69 3.04899 0.00000 -0.00000 0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 -0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 -0.00000 0.00000 0.08639 D72 -3.11473 0.00000 0.00000 -0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 -0.00000 0.00000 0.01698 D75 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 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D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.508023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233567 5.343779 7.762170 2 9 0 -0.194406 7.364160 1.412214 3 9 0 2.991350 10.101033 4.849274 4 8 0 2.755383 5.899211 5.089570 5 1 0 1.812183 5.708053 5.018230 6 7 0 4.877956 6.224325 1.533474 7 7 0 4.822030 8.232273 2.564656 8 7 0 4.703350 7.230561 3.463966 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131163 9.169924 15.925979 11 6 0 4.927769 7.576509 1.427354 12 6 0 4.727051 6.045531 2.830289 13 6 0 4.437387 7.514114 4.849486 14 6 0 2.941732 7.292269 5.172581 15 6 0 2.057496 8.057056 4.146132 16 6 0 1.276719 7.346041 3.235937 17 6 0 0.554450 8.056577 2.294860 18 6 0 0.537356 9.448228 2.270979 19 6 0 1.343650 10.155240 3.146610 20 6 0 2.095436 9.442818 4.036931 21 6 0 2.587087 7.820919 6.500031 22 6 0 2.230945 7.104865 7.620927 23 6 0 1.795335 5.502574 9.373656 24 6 0 1.660190 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083423 6.438394 12.146903 27 6 0 0.720709 6.909108 13.395001 28 6 0 0.549311 8.281625 13.593530 29 6 0 0.744340 9.176109 12.536718 30 6 0 1.106478 8.695386 11.293529 31 6 0 0.173853 8.771803 14.881151 32 1 0 5.052083 8.090970 0.489009 33 1 0 4.635059 5.108503 3.351013 34 1 0 1.258574 6.267412 3.203867 35 1 0 -0.148959 9.934303 1.583836 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646556 4.628499 9.985832 38 1 0 1.216373 5.374988 12.012075 39 1 0 0.571116 6.221923 14.214382 40 1 0 0.610995 10.236045 12.695247 41 1 0 1.258888 9.376324 10.469658 42 1 0 4.715617 8.544806 5.032926 43 1 0 5.023327 6.850328 5.481707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200268 5.438996 4.154135 4.670014 7 N 6.485190 5.219806 3.473202 4.011160 4.631511 8 N 5.304180 5.311831 3.617960 2.865251 3.618372 9 N 2.598219 7.655190 4.714029 4.189964 4.253677 10 N 9.320897 14.625804 11.546014 11.681501 11.607762 11 C 7.236968 5.126598 4.672524 4.576508 5.108072 12 C 5.570760 5.288710 4.851398 3.002206 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479172 17 C 6.330101 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812637 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694515 22 C 1.766743 6.670658 4.151783 2.852438 2.983367 23 C 1.677543 8.414816 6.560969 4.408220 4.360303 24 C 2.557208 8.556308 6.030203 4.879667 4.868673 25 C 3.983338 9.783442 7.036878 6.335878 6.299930 26 C 4.663357 10.850043 8.385136 7.272696 7.202949 27 C 6.038856 12.026292 9.400727 8.610457 8.532535 28 C 6.743324 12.238435 9.259363 9.102746 9.041786 29 C 6.300863 11.310128 8.062341 8.381072 8.348376 30 C 4.997409 10.055091 6.859812 7.001899 6.985811 31 C 8.165394 13.547300 10.504461 10.525737 10.456955 32 H 8.269822 5.376450 5.224834 5.589616 6.057152 33 H 5.028004 5.671919 5.465521 2.679736 3.332822 34 H 4.752035 2.554217 4.517358 2.435547 1.977695 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185854 7.625046 5.178570 5.086250 38 H 4.370052 10.876772 8.763092 7.110867 7.027076 39 H 6.720560 12.875801 10.421626 9.388150 9.293736 40 H 7.134581 11.670613 8.200220 9.014036 8.993451 41 H 4.953979 9.391387 5.925820 6.578385 6.593968 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784113 14.312972 13 C 3.585191 2.425727 1.439029 4.671429 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340363 15 C 4.259094 3.189736 2.854643 4.635812 12.033016 16 C 4.138301 3.715542 3.436151 5.578206 12.897513 17 C 4.757054 4.279708 4.388905 6.619116 13.693685 18 C 5.456948 4.463544 4.867933 6.859407 13.674186 19 C 5.526809 4.016914 4.465652 6.151648 12.901868 20 C 4.936437 3.326759 3.467504 5.038745 12.098830 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809327 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273384 10.441008 9.440593 3.704971 4.818494 27 C 12.587592 11.656242 10.704683 4.844014 3.498975 28 C 12.977465 11.827706 10.998584 5.044045 2.586975 29 C 12.119043 10.814824 10.088298 4.204654 3.500518 30 C 10.751226 9.498054 8.739866 2.823618 4.818354 31 C 14.379802 13.175458 12.379172 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047839 34 H 3.986477 4.119161 3.586334 5.784296 13.122807 35 H 6.247908 5.345058 5.864300 7.791812 14.362508 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188632 8.839948 7.658293 3.329761 7.685712 38 H 11.132369 10.508024 9.416599 4.059977 5.615695 39 H 13.392323 12.562958 11.561322 5.803264 3.480441 40 H 12.605000 11.152434 10.535504 4.841791 3.482103 41 H 10.143379 8.746078 8.096193 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939038 43 H 4.000195 3.234112 2.078038 4.614610 11.875694 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592242 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816354 2.384609 18 C 4.846727 5.426299 5.059619 4.341483 2.786106 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566056 2.556314 3.607070 23 C 8.789600 7.190648 5.612027 4.708107 5.824183 24 C 8.969954 7.610522 5.671266 4.773333 5.745742 25 C 10.326185 9.035967 6.991592 6.140968 7.019847 26 C 11.444783 10.011477 8.102996 7.267984 8.220780 27 C 12.703125 11.331800 9.338392 8.525723 9.415220 28 C 12.949283 11.760144 9.600235 8.809931 9.569659 29 C 11.978222 10.948849 8.688750 7.912516 8.566131 30 C 10.639341 9.578973 7.349561 6.542393 7.238590 31 C 14.318977 13.167667 10.972411 10.203260 10.922436 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281674 3.495587 3.790407 2.785532 2.174619 35 H 5.599719 6.360162 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519015 5.651596 6.784244 38 H 11.430551 9.852903 8.139624 7.309687 8.353086 39 H 13.576577 12.120252 10.213672 9.408488 10.341504 40 H 12.356095 11.481277 9.143639 8.407655 8.940230 41 H 9.922867 9.026754 6.719897 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494091 5.664220 6.081244 5.487403 4.281287 23 C 6.429536 7.627063 8.221843 7.786361 6.640498 24 C 6.543471 7.632157 7.996575 7.391340 6.289056 25 C 7.848114 8.849343 9.095733 8.427540 7.403944 26 C 8.959158 9.998054 10.338818 9.741044 8.707605 27 C 10.183646 11.160532 11.411600 10.768238 9.791989 28 C 10.425170 11.300912 11.382498 10.643286 9.750254 29 C 9.494057 10.304615 10.271431 9.460022 8.610632 30 C 8.171567 9.038189 9.071774 8.280080 7.361720 31 C 11.783893 12.612341 12.633532 11.873575 11.033579 32 H 4.727992 4.846750 5.039874 5.007647 4.812172 33 H 4.037111 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686817 37 H 7.285801 8.490905 9.164009 8.798385 7.666067 38 H 8.994960 10.102146 10.580232 10.072909 8.995717 39 H 11.058381 12.059903 12.371542 11.771295 10.783239 40 H 9.913317 10.626445 10.454254 9.577044 8.820386 41 H 7.513261 8.310553 8.230681 7.364844 6.487234 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272998 33 H 4.633325 5.291256 6.670199 7.267155 8.716176 34 H 3.878534 4.599702 6.240143 6.583232 7.950678 35 H 6.010101 7.079275 9.170703 8.914647 9.955220 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638570 3.393261 40 H 6.936748 6.178774 5.902658 4.610815 3.394535 41 H 4.465572 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065285 43 H 2.813235 3.526819 5.232938 5.433388 6.755124 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425287 13.664635 13.857841 12.840619 11.518280 33 H 9.578644 10.929136 11.474807 10.773129 9.402137 34 H 8.946385 10.225473 10.606847 9.789131 8.447534 35 H 11.194576 12.223410 12.142968 11.015375 9.868596 36 H 6.234874 7.305223 7.293867 6.206408 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260658 9.410584 9.524248 8.513312 7.227981 43 H 7.753539 9.007564 9.373745 8.572758 7.247290 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991979 5.008646 3.572866 0.000000 35 H 13.351937 5.625599 7.021260 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828155 37 H 6.580271 10.666582 7.292625 6.987963 10.097969 38 H 4.566924 12.444689 9.315172 8.853403 11.462969 39 H 2.665387 14.558787 11.651958 11.032050 13.184498 40 H 2.667073 13.164985 11.392957 10.308040 11.141455 41 H 4.583014 10.754246 8.960353 7.902977 9.013945 42 H 10.847427 4.578904 3.826683 4.525829 6.122992 43 H 10.749838 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585781 2.201809 0.000000 39 H 8.302170 4.645020 2.446183 0.000000 40 H 6.530818 6.313310 4.946017 4.292149 0.000000 41 H 4.103900 4.788133 4.288538 4.944314 2.472272 42 H 2.671266 7.020532 8.426208 10.337882 8.855471 43 H 3.372047 6.051963 7.701639 9.822255 9.108617 41 42 43 41 H 0.000000 42 H 6.496033 0.000000 43 H 6.740275 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825969881 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474052274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000042 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 442. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2053 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1926 1809. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001079 -0.000000258 -0.000000560 2 9 -0.000001811 0.000002713 0.000000669 3 9 0.000000849 -0.000000023 0.000000320 4 8 -0.000001571 0.000000067 -0.000000580 5 1 -0.000001695 0.000000661 -0.000000338 6 7 -0.000002470 -0.000000369 -0.000001135 7 7 -0.000000935 -0.000000555 -0.000000667 8 7 -0.000001270 -0.000000707 -0.000000848 9 7 0.000000645 -0.000000301 0.000000126 10 7 0.000003697 -0.000000759 0.000001073 11 6 -0.000001679 -0.000000345 -0.000000842 12 6 -0.000002157 -0.000000579 -0.000001162 13 6 -0.000000667 -0.000000875 -0.000000719 14 6 -0.000000702 -0.000000069 -0.000000304 15 6 -0.000000573 0.000000746 0.000000130 16 6 -0.000001274 0.000001402 0.000000207 17 6 -0.000001132 0.000002020 0.000000602 18 6 -0.000000310 0.000002055 0.000000926 19 6 0.000000410 0.000001410 0.000000879 20 6 0.000000259 0.000000722 0.000000481 21 6 0.000000010 -0.000000146 -0.000000057 22 6 -0.000000076 -0.000000194 -0.000000144 23 6 -0.000000508 -0.000000342 -0.000000364 24 6 0.000000425 -0.000000362 -0.000000026 25 6 0.000001118 -0.000000471 0.000000205 26 6 0.000000919 -0.000000586 0.000000047 27 6 0.000001582 -0.000000690 0.000000269 28 6 0.000002454 -0.000000607 0.000000647 29 6 0.000002665 -0.000000475 0.000000788 30 6 0.000001993 -0.000000403 0.000000587 31 6 0.000003133 -0.000000681 0.000000919 32 1 -0.000001660 -0.000000210 -0.000000764 33 1 -0.000002567 -0.000000633 -0.000001341 34 1 -0.000001920 0.000001414 -0.000000036 35 1 -0.000000226 0.000002647 0.000001252 36 1 0.000000694 -0.000000194 0.000000175 37 1 -0.000000830 -0.000000418 -0.000000544 38 1 0.000000232 -0.000000636 -0.000000233 39 1 0.000001412 -0.000000776 0.000000168 40 1 0.000003346 -0.000000438 0.000001099 41 1 0.000002153 -0.000000301 0.000000699 42 1 -0.000000000 -0.000001082 -0.000000552 43 1 -0.000000882 -0.000001372 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001150 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 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 25 110 DE= -9.09D-13 DEPred=-1.51D-11 R= 6.03D-02 Trust test= 6.03D-02 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00099 0.00345 0.00517 0.00624 0.00946 Eigenvalues --- 0.01179 0.01336 0.01527 0.01630 0.01844 Eigenvalues --- 0.01870 0.01904 0.02016 0.02105 0.02120 Eigenvalues --- 0.02135 0.02152 0.02184 0.02190 0.02224 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02301 Eigenvalues --- 0.02366 0.02476 0.02483 0.02507 0.02658 Eigenvalues --- 0.02727 0.03718 0.04779 0.05361 0.05526 Eigenvalues --- 0.05732 0.06455 0.06493 0.07310 0.07384 Eigenvalues --- 0.07959 0.08384 0.09140 0.11859 0.12785 Eigenvalues --- 0.14150 0.15818 0.15882 0.15962 0.15995 Eigenvalues --- 0.16004 0.16008 0.16020 0.16076 0.16126 Eigenvalues --- 0.16152 0.16802 0.20167 0.21356 0.22089 Eigenvalues --- 0.22932 0.23027 0.23288 0.23705 0.23854 Eigenvalues --- 0.24025 0.24401 0.24789 0.24930 0.25002 Eigenvalues --- 0.25244 0.25755 0.25889 0.26226 0.26891 Eigenvalues --- 0.28637 0.29714 0.33027 0.34174 0.34773 Eigenvalues --- 0.34949 0.35421 0.35544 0.35784 0.35869 Eigenvalues --- 0.35893 0.35939 0.35969 0.36154 0.36354 Eigenvalues --- 0.36473 0.36579 0.37006 0.38171 0.40971 Eigenvalues --- 0.41131 0.41515 0.42656 0.42931 0.43105 Eigenvalues --- 0.43798 0.44910 0.45958 0.46330 0.46396 Eigenvalues --- 0.46809 0.47301 0.47534 0.47828 0.50062 Eigenvalues --- 0.50531 0.52252 0.52563 0.52652 0.53452 Eigenvalues --- 0.53915 0.54962 0.55217 0.57119 0.58004 Eigenvalues --- 0.61017 0.67174 1.28806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-7.52927550D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.92750920D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94972 0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 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0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23535 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 0.00000 0.00000 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-3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08785 0.00000 0.00000 0.00002 0.00002 -3.08783 D80 0.05480 0.00000 0.00000 0.00002 0.00002 0.05482 D81 0.06414 0.00000 0.00000 0.00002 0.00002 0.06416 D82 -3.07639 0.00000 0.00000 0.00002 0.00002 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.619470D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233560 5.343779 7.762168 2 9 0 -0.194404 7.364169 1.412211 3 9 0 2.991355 10.101033 4.849275 4 8 0 2.755378 5.899210 5.089570 5 1 0 1.812178 5.708055 5.018228 6 7 0 4.877954 6.224321 1.533475 7 7 0 4.822032 8.232269 2.564657 8 7 0 4.703350 7.230557 3.463967 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131160 9.169923 15.925980 11 6 0 4.927771 7.576505 1.427355 12 6 0 4.727048 6.045527 2.830289 13 6 0 4.437387 7.514110 4.849487 14 6 0 2.941731 7.292269 5.172581 15 6 0 2.057498 8.057058 4.146132 16 6 0 1.276719 7.346045 3.235936 17 6 0 0.554453 8.056583 2.294858 18 6 0 0.537362 9.448234 2.270978 19 6 0 1.343658 10.155244 3.146609 20 6 0 2.095441 9.442820 4.036931 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230942 7.104865 7.620927 23 6 0 1.795329 5.502574 9.373655 24 6 0 1.660187 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084019 26 6 0 1.083442 6.438395 12.146908 27 6 0 0.720729 6.909109 13.395007 28 6 0 0.549312 8.281624 13.593531 29 6 0 0.744320 9.176107 12.536714 30 6 0 1.106458 8.695384 11.293525 31 6 0 0.173856 8.771802 14.881153 32 1 0 5.052086 8.090966 0.489010 33 1 0 4.635053 5.108499 3.351013 34 1 0 1.258572 6.267417 3.203865 35 1 0 -0.148950 9.934312 1.583834 36 1 0 2.595198 8.894971 6.619389 37 1 0 1.646547 4.628500 9.985831 38 1 0 1.216409 5.374991 12.012084 39 1 0 0.571152 6.221925 14.214392 40 1 0 0.610961 10.236042 12.695239 41 1 0 1.258853 9.376322 10.469650 42 1 0 4.715618 8.544802 5.032928 43 1 0 5.023324 6.850323 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200267 5.438997 4.154135 4.670013 7 N 6.485189 5.219805 3.473203 4.011160 4.631510 8 N 5.304180 5.311831 3.617960 2.865250 3.618372 9 N 2.598219 7.655191 4.714029 4.189964 4.253678 10 N 9.320896 14.625807 11.546015 11.681501 11.607763 11 C 7.236967 5.126596 4.672525 4.576508 5.108071 12 C 5.570759 5.288710 4.851398 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062352 2.369872 3.618818 5.045753 4.812637 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670659 4.151783 2.852438 2.983368 23 C 1.677543 8.414818 6.560969 4.408220 4.360304 24 C 2.557208 8.556309 6.030203 4.879667 4.868674 25 C 3.983337 9.783444 7.036878 6.335878 6.299931 26 C 4.663357 10.850053 8.385135 7.272696 7.202953 27 C 6.038856 12.026302 9.400726 8.610457 8.532538 28 C 6.743324 12.238438 9.259364 9.102745 9.041787 29 C 6.300862 11.310123 8.062343 8.381072 8.348374 30 C 4.997409 10.055085 6.859813 7.001898 6.985809 31 C 8.165394 13.547303 10.504462 10.525737 10.456956 32 H 8.269822 5.376448 5.224834 5.589616 6.057151 33 H 5.028003 5.671918 5.465521 2.679735 3.332821 34 H 4.752035 2.554217 4.517358 2.435547 1.977695 35 H 8.057367 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178263 3.367578 3.651475 37 H 2.408503 9.185855 7.625046 5.178570 5.086251 38 H 4.370052 10.876788 8.763089 7.110867 7.027083 39 H 6.720560 12.875815 10.421625 9.388150 9.293742 40 H 7.134581 11.670603 8.200223 9.014036 8.993447 41 H 4.953979 9.391374 5.925823 6.578385 6.593963 42 H 4.884251 6.213840 2.329950 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521340 14.280696 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033018 16 C 4.138300 3.715542 3.436151 5.578207 12.897515 17 C 4.757053 4.279707 4.388904 6.619118 13.693688 18 C 5.456947 4.463543 4.867933 6.859409 13.674190 19 C 5.526809 4.016913 4.465651 6.151650 12.901871 20 C 4.936437 3.326759 3.467504 5.038746 12.098832 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455289 7.935655 6.809326 2.298158 7.752017 24 C 8.845344 7.970601 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273381 10.441004 9.440589 3.704971 4.818494 27 C 12.587589 11.656239 10.704679 4.844014 3.498975 28 C 12.977464 11.827706 10.998583 5.044046 2.586975 29 C 12.119045 10.814827 10.088301 4.204654 3.500518 30 C 10.751228 9.498057 8.739870 2.823619 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603863 14.047838 34 H 3.986476 4.119161 3.586334 5.784297 13.122809 35 H 6.247907 5.345057 5.864299 7.791814 14.362513 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685710 38 H 11.132363 10.508017 9.416591 4.059976 5.615696 39 H 13.392318 12.562953 11.561316 5.803264 3.480441 40 H 12.605003 11.152440 10.535510 4.841792 3.482103 41 H 10.143383 8.746085 8.096200 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709537 3.552691 2.554554 1.394135 17 C 4.484300 4.662787 4.679486 3.816354 2.384609 18 C 4.846726 5.426298 5.059618 4.341483 2.786105 19 C 4.738312 5.332651 4.409823 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444779 10.011473 8.102990 7.267983 8.220783 27 C 12.703122 11.331796 9.338387 8.525723 9.415223 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978224 10.948851 8.688753 7.912517 8.566130 30 C 10.639343 9.578975 7.349566 6.542394 7.238588 31 C 14.318977 13.167666 10.972411 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495586 3.790407 2.785532 2.174619 35 H 5.599717 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651597 6.784245 38 H 11.430545 9.852895 8.139614 7.309685 8.353090 39 H 13.576572 12.120246 10.213665 9.408487 10.341508 40 H 12.356099 11.481281 9.143646 8.407656 8.940228 41 H 9.922872 9.026760 6.719906 5.935848 6.508853 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973371 4.270905 2.989840 22 C 4.494091 5.664221 6.081245 5.487404 4.281287 23 C 6.429537 7.627064 8.221845 7.786362 6.640499 24 C 6.543472 7.632158 7.996576 7.391341 6.289056 25 C 7.848115 8.849345 9.095736 8.427542 7.403945 26 C 8.959164 9.998062 10.338826 9.741050 8.707608 27 C 10.183652 11.160540 11.411608 10.768244 9.791992 28 C 10.425172 11.300915 11.382501 10.643289 9.750256 29 C 9.494054 10.304611 10.271428 9.460020 8.610632 30 C 8.171563 9.038185 9.071770 8.280078 7.361719 31 C 11.783895 12.612344 12.633535 11.873578 11.033581 32 H 4.727991 4.846749 5.039873 5.007646 4.812172 33 H 4.037110 5.143730 6.065546 6.028656 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842465 3.900620 2.686817 37 H 7.285802 8.490906 9.164010 8.798386 7.666068 38 H 8.994969 10.102158 10.580244 10.072917 8.995721 39 H 11.058389 12.059914 12.371554 11.771303 10.783243 40 H 9.913311 10.626437 10.454247 9.577040 8.820385 41 H 7.513252 8.310542 8.230671 7.364837 6.487231 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004959 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939827 11.272997 33 H 4.633324 5.291256 6.670198 7.267154 8.716175 34 H 3.878534 4.599702 6.240144 6.583234 7.950679 35 H 6.010102 7.079276 9.170705 8.914649 9.955222 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704206 2.736313 2.159458 39 H 8.132167 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465575 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232937 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425285 13.664632 13.857842 12.840621 11.518283 33 H 9.578639 10.929132 11.474806 10.773131 9.402139 34 H 8.946392 10.225479 10.606848 9.789127 8.447530 35 H 11.194586 12.223420 12.142972 11.015371 9.868591 36 H 6.234873 7.305223 7.293867 6.206410 4.909555 37 H 2.874554 4.204854 5.250213 5.291668 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260652 9.410579 9.524248 8.513317 7.227986 43 H 7.753531 9.007556 9.373744 8.572763 7.247296 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991981 5.008645 3.572866 0.000000 35 H 13.351941 5.625597 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828155 37 H 6.580270 10.666582 7.292625 6.987964 10.097970 38 H 4.566925 12.444684 9.315164 8.853413 11.462984 39 H 2.665387 14.558783 11.651952 11.032058 13.184512 40 H 2.667073 13.164990 11.392961 10.308034 11.141447 41 H 4.583015 10.754251 8.960358 7.902969 9.013933 42 H 10.847427 4.578904 3.826683 4.525829 6.122991 43 H 10.749836 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201810 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103904 4.788131 4.288538 4.944314 2.472272 42 H 2.671266 7.020532 8.426197 10.337874 8.855480 43 H 3.372047 6.051962 7.701624 9.822244 9.108626 41 42 43 41 H 0.000000 42 H 6.496045 0.000000 43 H 6.740287 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825947793 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474030176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000017 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1999. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3145 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1999. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2896 1245. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 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 -0.000001069 -0.000000258 -0.000000565 2 9 -0.000001802 0.000002719 0.000000684 3 9 0.000000913 0.000000011 0.000000369 4 8 -0.000001543 0.000000087 -0.000000576 5 1 -0.000001729 0.000000649 -0.000000332 6 7 -0.000002455 -0.000000343 -0.000001165 7 7 -0.000000944 -0.000000575 -0.000000655 8 7 -0.000001262 -0.000000696 -0.000000857 9 7 0.000000633 -0.000000241 0.000000115 10 7 0.000003709 -0.000000774 0.000001028 11 6 -0.000001682 -0.000000366 -0.000000850 12 6 -0.000002165 -0.000000558 -0.000001144 13 6 -0.000000687 -0.000000888 -0.000000727 14 6 -0.000000668 -0.000000037 -0.000000370 15 6 -0.000000569 0.000000682 0.000000159 16 6 -0.000001276 0.000001392 0.000000205 17 6 -0.000001112 0.000002136 0.000000595 18 6 -0.000000247 0.000002144 0.000001000 19 6 0.000000329 0.000001154 0.000000800 20 6 0.000000157 0.000000807 0.000000395 21 6 0.000000022 -0.000000142 -0.000000124 22 6 -0.000000100 -0.000000249 -0.000000080 23 6 -0.000000500 -0.000000363 -0.000000365 24 6 0.000000429 -0.000000402 -0.000000001 25 6 0.000001108 -0.000000448 0.000000210 26 6 0.000000906 -0.000000587 0.000000039 27 6 0.000001568 -0.000000751 0.000000261 28 6 0.000002469 -0.000000643 0.000000606 29 6 0.000002693 -0.000000430 0.000000747 30 6 0.000002017 -0.000000423 0.000000561 31 6 0.000003090 -0.000000625 0.000001065 32 1 -0.000001659 -0.000000212 -0.000000761 33 1 -0.000002567 -0.000000644 -0.000001337 34 1 -0.000001919 0.000001414 -0.000000034 35 1 -0.000000209 0.000002622 0.000001282 36 1 0.000000689 -0.000000156 0.000000183 37 1 -0.000000830 -0.000000423 -0.000000544 38 1 0.000000215 -0.000000637 -0.000000231 39 1 0.000001394 -0.000000774 0.000000174 40 1 0.000003357 -0.000000421 0.000001115 41 1 0.000002169 -0.000000298 0.000000709 42 1 0.000000002 -0.000001075 -0.000000547 43 1 -0.000000874 -0.000001378 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003709 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000029 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 25 111 Trust test= 0.00D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00096 0.00326 0.00512 0.00625 0.00959 Eigenvalues --- 0.01182 0.01334 0.01535 0.01630 0.01844 Eigenvalues --- 0.01881 0.01909 0.02013 0.02108 0.02120 Eigenvalues --- 0.02135 0.02158 0.02184 0.02190 0.02225 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02301 Eigenvalues --- 0.02378 0.02476 0.02480 0.02507 0.02705 Eigenvalues --- 0.02731 0.03727 0.04774 0.05347 0.05543 Eigenvalues --- 0.05742 0.06436 0.06537 0.07295 0.07405 Eigenvalues --- 0.07956 0.08384 0.09151 0.11903 0.12796 Eigenvalues --- 0.14261 0.15809 0.15884 0.15962 0.15997 Eigenvalues --- 0.16004 0.16009 0.16021 0.16075 0.16127 Eigenvalues --- 0.16153 0.16808 0.20145 0.21458 0.22100 Eigenvalues --- 0.22949 0.23028 0.23283 0.23711 0.23851 Eigenvalues --- 0.24033 0.24410 0.24789 0.24932 0.25006 Eigenvalues --- 0.25242 0.25762 0.25889 0.26230 0.26898 Eigenvalues --- 0.28639 0.29742 0.33038 0.34176 0.34769 Eigenvalues --- 0.34955 0.35387 0.35543 0.35784 0.35868 Eigenvalues --- 0.35893 0.35941 0.35972 0.36160 0.36354 Eigenvalues --- 0.36472 0.36580 0.37000 0.38176 0.40988 Eigenvalues --- 0.41189 0.41600 0.42637 0.42935 0.43118 Eigenvalues --- 0.43747 0.44940 0.46026 0.46344 0.46376 Eigenvalues --- 0.46807 0.47279 0.47547 0.47843 0.50094 Eigenvalues --- 0.50540 0.52234 0.52522 0.52649 0.53491 Eigenvalues --- 0.53938 0.54860 0.55141 0.57111 0.57931 Eigenvalues --- 0.61034 0.67186 1.28827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.30723174D-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= 9.57281972D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 -0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04075 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00001 -0.00001 3.03159 D19 -0.11287 -0.00000 0.00000 -0.00001 -0.00001 -0.11288 D20 1.75915 -0.00000 0.00000 -0.00001 -0.00001 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83855 D26 0.00799 -0.00000 0.00000 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D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08645 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00001 0.00001 0.08639 D72 -3.11472 -0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00001 -0.00001 -0.00115 D79 -3.08783 -0.00000 0.00000 -0.00008 -0.00008 -3.08792 D80 0.05482 -0.00000 0.00000 -0.00008 -0.00008 0.05474 D81 0.06416 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.464084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233593 5.343779 7.762175 2 9 0 -0.194417 7.364129 1.412236 3 9 0 2.991339 10.101036 4.849269 4 8 0 2.755407 5.899211 5.089575 5 1 0 1.812209 5.708045 5.018235 6 7 0 4.877950 6.224340 1.533464 7 7 0 4.822013 8.232289 2.564645 8 7 0 4.703354 7.230576 3.463958 9 7 0 1.900434 7.716657 8.766762 10 7 0 -0.131186 9.169929 15.925969 11 6 0 4.927747 7.576525 1.427343 12 6 0 4.727062 6.045546 2.830281 13 6 0 4.437397 7.514127 4.849479 14 6 0 2.941746 7.292271 5.172582 15 6 0 2.057497 8.057049 4.146138 16 6 0 1.276720 7.346026 3.235950 17 6 0 0.554440 8.056553 2.294875 18 6 0 0.537335 9.448204 2.270991 19 6 0 1.343629 10.155225 3.146615 20 6 0 2.095425 9.442811 4.036933 21 6 0 2.587101 7.820919 6.500033 22 6 0 2.230961 7.104865 7.620930 23 6 0 1.795353 5.502573 9.373660 24 6 0 1.660199 6.847935 9.749145 25 6 0 1.278790 7.323852 11.084019 26 6 0 1.083352 6.438389 12.146885 27 6 0 0.720632 6.909104 13.394981 28 6 0 0.549301 8.281628 13.593525 29 6 0 0.744403 9.176117 12.536731 30 6 0 1.106547 8.695391 11.293544 31 6 0 0.173837 8.771808 14.881144 32 1 0 5.052045 8.090987 0.488996 33 1 0 4.635088 5.108517 3.351006 34 1 0 1.258583 6.267397 3.203882 35 1 0 -0.148988 9.934273 1.583851 36 1 0 2.595205 8.894972 6.619390 37 1 0 1.646582 4.628497 9.985836 38 1 0 1.216245 5.374977 12.012046 39 1 0 0.570981 6.221916 14.214349 40 1 0 0.611111 10.236058 12.695271 41 1 0 1.259013 9.376334 10.469686 42 1 0 4.715620 8.544821 5.032918 43 1 0 5.023345 6.850345 5.481696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092162 0.000000 3 F 5.629448 5.427052 0.000000 4 O 2.779134 4.936625 4.215299 0.000000 5 H 2.799903 4.446616 4.551622 0.965017 0.000000 6 N 6.823844 5.200262 5.438992 4.154133 4.670006 7 N 6.485192 5.219801 3.473196 4.011157 4.631504 8 N 5.304187 5.311832 3.617959 2.865251 3.618370 9 N 2.598218 7.655177 4.714031 4.189964 4.253676 10 N 9.320898 14.625777 11.546013 11.681501 11.607760 11 C 7.236969 5.126588 4.672517 4.576504 5.108063 12 C 5.570767 5.288712 4.851397 3.002207 3.660249 13 C 4.248642 5.769822 2.963644 2.344075 3.190928 14 C 3.317241 4.897028 2.827747 1.407916 1.951781 15 C 4.524220 3.609083 2.354641 2.456302 2.517646 16 C 5.040963 2.343182 3.623920 2.777718 2.479168 17 C 6.330092 1.348810 4.079622 4.160377 3.809747 18 C 7.062344 2.369872 3.618818 5.045752 4.812634 19 C 6.726473 3.628205 2.370003 4.886908 4.847673 20 C 5.540629 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816458 2.843829 2.389704 2.694517 22 C 1.766743 6.670649 4.151785 2.852438 2.983367 23 C 1.677544 8.414799 6.560971 4.408220 4.360301 24 C 2.557209 8.556290 6.030205 4.879667 4.868671 25 C 3.983338 9.783422 7.036880 6.335879 6.299928 26 C 4.663358 10.849995 8.385141 7.272696 7.202936 27 C 6.038858 12.026244 9.400730 8.610457 8.532523 28 C 6.743326 12.238411 9.259363 9.102746 9.041784 29 C 6.300864 11.310131 8.062336 8.381073 8.348383 30 C 4.997410 10.055098 6.859807 7.001900 6.985821 31 C 8.165396 13.547275 10.504460 10.525737 10.456953 32 H 8.269822 5.376435 5.224824 5.589611 6.057141 33 H 5.028015 5.671925 5.465523 2.679742 3.332827 34 H 4.752026 2.554217 4.517359 2.435546 1.977689 35 H 8.057358 2.576267 4.533478 6.083366 5.788116 36 H 3.748025 6.102452 2.178265 3.367578 3.651477 37 H 2.408501 9.185836 7.625049 5.178569 5.086247 38 H 4.370054 10.876702 8.763102 7.110868 7.027054 39 H 6.720562 12.875736 10.421632 9.388150 9.293719 40 H 7.134583 11.670635 8.200210 9.014036 8.993464 41 H 4.953980 9.391422 5.925810 6.578387 6.593988 42 H 4.884258 6.213843 2.329952 3.293160 4.059226 43 H 3.905514 6.636981 3.885357 2.490373 3.439628 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017672 0.000000 10 N 15.521345 14.280698 13.506873 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784118 14.312981 13 C 3.585190 2.425727 1.439029 4.671435 12.095547 14 C 4.258232 3.349683 2.454887 3.765974 11.340363 15 C 4.259090 3.189730 2.854643 4.635806 12.033007 16 C 4.138296 3.715537 3.436152 5.578196 12.897497 17 C 4.757047 4.279701 4.388905 6.619106 13.693664 18 C 5.456939 4.463535 4.867932 6.859398 13.674165 19 C 5.526801 4.016904 4.465650 6.151642 12.901852 20 C 4.936431 3.326751 3.467503 5.038741 12.098820 21 C 5.697707 4.544374 3.747638 2.370747 9.902383 22 C 6.696202 5.792292 4.838280 1.340324 8.877945 23 C 8.455295 7.935659 6.809335 2.298158 7.752020 24 C 8.845349 7.970604 6.993625 1.333216 6.837681 25 C 10.265280 9.271430 8.354740 2.431134 5.370337 26 C 11.273398 10.441024 9.440615 3.704973 4.818494 27 C 12.587604 11.656257 10.704702 4.844015 3.498975 28 C 12.977469 11.827708 10.998591 5.044045 2.586975 29 C 12.119037 10.814814 10.088292 4.204651 3.500519 30 C 10.751220 9.498043 8.739859 2.823615 4.818354 31 C 14.379806 13.175460 12.379179 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865336 16.319624 33 H 2.146509 3.226648 2.126159 6.603873 14.047851 34 H 3.986473 4.119157 3.586335 5.784286 13.122792 35 H 6.247899 5.345049 5.864299 7.791802 14.362483 36 H 6.181410 4.673197 4.143822 2.546045 9.701610 37 H 9.188637 8.839952 7.658301 3.329761 7.685717 38 H 11.132393 10.508052 9.416634 4.059980 5.615695 39 H 13.392342 12.562980 11.561350 5.803266 3.480441 40 H 12.604987 11.152414 10.535488 4.841788 3.482104 41 H 10.143363 8.746054 8.096171 2.462904 5.634384 42 H 4.202042 2.490254 2.046712 4.748971 11.939047 43 H 4.000195 3.234113 2.078038 4.614621 11.875710 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248744 3.198133 1.546153 0.000000 15 C 3.982598 3.592243 2.540350 1.555754 0.000000 16 C 4.080955 3.709539 3.552692 2.554554 1.394135 17 C 4.484290 4.662788 4.679486 3.816354 2.384609 18 C 4.846715 5.426298 5.059619 4.341483 2.786105 19 C 4.738300 5.332649 4.409824 3.854222 2.431254 20 C 4.279607 4.463511 3.140842 2.575030 1.390575 21 C 5.592007 4.604180 2.498409 1.472198 2.424265 22 C 6.771680 5.504816 3.566062 2.556314 3.607066 23 C 8.789603 7.190657 5.612036 4.708108 5.824178 24 C 8.969956 7.610530 5.671275 4.773334 5.745736 25 C 10.326187 9.035975 6.991601 6.140969 7.019840 26 C 11.444795 10.011497 8.103022 7.267988 8.220765 27 C 12.703135 11.331819 9.338415 8.525726 9.415205 28 C 12.949284 11.760152 9.600244 8.809932 9.569650 29 C 11.978212 10.948846 8.688743 7.912514 8.566129 30 C 10.639331 9.578969 7.349552 6.542390 7.238590 31 C 14.318978 13.167675 10.972420 10.203260 10.922427 32 H 1.077318 3.125869 4.441213 5.198778 4.726855 33 H 3.142801 1.075935 2.841031 3.309732 3.996255 34 H 4.281667 3.495589 3.790407 2.785532 2.174619 35 H 5.599706 6.360161 6.128325 5.423265 3.867539 36 H 5.842637 5.198210 2.903961 2.186777 2.666124 37 H 9.628329 7.918293 6.519023 5.651597 6.784238 38 H 11.430573 9.852934 8.139665 7.309694 8.353066 39 H 13.576594 12.120277 10.213705 9.408492 10.341485 40 H 12.356078 11.481266 9.143622 8.407650 8.940233 41 H 9.922847 9.026739 6.719871 5.935841 6.508866 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811415 2.398479 1.384451 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549206 4.676601 4.973369 4.270904 2.989839 22 C 4.494084 5.664212 6.081238 5.487399 4.281284 23 C 6.429524 7.627049 8.221832 7.786354 6.640494 24 C 6.543459 7.632143 7.996562 7.391331 6.289051 25 C 7.848101 8.849327 9.095718 8.427530 7.403938 26 C 8.959128 9.998016 10.338782 9.741021 8.707592 27 C 10.183617 11.160494 11.411564 10.768214 9.791976 28 C 10.425155 11.300893 11.382479 10.643273 9.750246 29 C 9.494057 10.304617 10.271432 9.460021 8.610630 30 C 8.171571 9.038196 9.071780 8.280083 7.361719 31 C 11.783877 12.612320 12.633511 11.873560 11.033569 32 H 4.727980 4.846734 5.039856 5.007630 4.812160 33 H 4.037118 5.143736 6.065550 6.028659 5.070156 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854802 4.842465 3.900621 2.686817 37 H 7.285789 8.490891 9.163997 8.798377 7.666063 38 H 8.994918 10.102092 10.580182 10.072877 8.995702 39 H 11.058342 12.059852 12.371494 11.771263 10.783222 40 H 9.913328 10.626462 10.454270 9.577053 8.820387 41 H 7.513281 8.310582 8.230709 7.364862 6.487242 42 H 4.061064 5.005069 5.089441 4.185913 2.943432 43 H 4.396166 5.619776 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516045 2.218351 1.403301 0.000000 25 C 4.792878 3.598273 2.551318 1.467603 0.000000 26 C 6.004964 4.716510 3.012221 2.499928 1.397113 27 C 7.201071 5.971523 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250745 2.783363 29 C 6.455526 5.537602 4.960286 3.745630 2.413882 30 C 5.092591 4.157183 3.788733 2.470788 1.398102 31 C 8.773315 7.727947 6.606784 5.678730 4.211372 32 H 6.502419 7.732751 9.810360 9.939826 11.272996 33 H 4.633330 5.291264 6.670212 7.267167 8.716188 34 H 3.878532 4.599694 6.240131 6.583220 7.950665 35 H 6.010100 7.079268 9.170690 8.914632 9.955202 36 H 1.080695 2.083324 4.442312 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933635 38 H 6.184186 4.827428 2.704206 2.736315 2.159458 39 H 8.132171 6.856260 5.044681 4.638571 3.393261 40 H 6.936742 6.178771 5.902660 4.610815 3.394535 41 H 4.465565 3.770897 4.061398 2.659498 2.142540 42 H 2.684596 3.865852 6.051881 5.870078 7.065294 43 H 2.813238 3.526827 5.232953 5.433403 6.755140 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425296 13.664642 13.857839 12.840607 11.518268 33 H 9.578668 10.929159 11.474819 10.773130 9.402136 34 H 8.946355 10.225443 10.606833 9.789132 8.447538 35 H 11.194533 12.223367 12.142945 11.015377 9.868604 36 H 6.234879 7.305227 7.293866 6.206403 4.909547 37 H 2.874556 4.204857 5.250220 5.291676 4.305968 38 H 1.080133 2.124073 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260687 9.410611 9.524257 8.513301 7.227968 43 H 7.753580 9.007601 9.373761 8.572751 7.247280 31 32 33 34 35 31 C 0.000000 32 H 15.211652 0.000000 33 H 12.894438 4.154526 0.000000 34 H 11.991964 5.008636 3.572875 0.000000 35 H 13.351912 5.625579 7.021263 4.248733 0.000000 36 H 8.610156 6.653133 5.401915 4.511807 5.828155 37 H 6.580276 10.666582 7.292637 6.987950 10.097955 38 H 4.566924 12.444707 9.315208 8.853359 11.462909 39 H 2.665387 14.558800 11.651988 11.032010 13.184439 40 H 2.667073 13.164967 11.392951 10.308053 11.141476 41 H 4.583015 10.754225 8.960342 7.902999 9.013980 42 H 10.847436 4.578905 3.826682 4.525831 6.122994 43 H 10.749854 5.144616 2.779307 4.438660 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585790 2.201806 0.000000 39 H 8.302176 4.645021 2.446182 0.000000 40 H 6.530809 6.313317 4.946017 4.292149 0.000000 41 H 4.103888 4.788138 4.288538 4.944314 2.472272 42 H 2.671265 7.020540 8.426254 10.337920 8.855446 43 H 3.372048 6.051976 7.701700 9.822305 9.108595 41 42 43 41 H 0.000000 42 H 6.495998 0.000000 43 H 6.740241 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0829538308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0477620608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000077 -0.000043 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2317 1445. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001153 -0.000000099 -0.000000526 2 9 -0.000001821 0.000002661 0.000000575 3 9 0.000000764 -0.000000189 0.000000243 4 8 -0.000001491 0.000000012 -0.000000608 5 1 -0.000001744 0.000000673 -0.000000281 6 7 -0.000002155 -0.000000279 -0.000001340 7 7 -0.000001030 -0.000000565 -0.000000602 8 7 -0.000001153 -0.000000867 -0.000001105 9 7 0.000000680 -0.000000265 0.000000016 10 7 0.000003755 -0.000000762 0.000001040 11 6 -0.000001775 -0.000000387 -0.000000888 12 6 -0.000002452 -0.000000424 -0.000000813 13 6 -0.000000709 -0.000000838 -0.000000468 14 6 -0.000000888 -0.000000061 -0.000000113 15 6 -0.000000429 0.000000621 0.000000215 16 6 -0.000001253 0.000001431 0.000000127 17 6 -0.000001148 0.000002122 0.000000675 18 6 -0.000000399 0.000001824 0.000000828 19 6 0.000000389 0.000001664 0.000000888 20 6 0.000000518 0.000000781 0.000000669 21 6 0.000000087 -0.000000244 -0.000000309 22 6 0.000000016 -0.000000278 -0.000000064 23 6 -0.000000433 -0.000000409 -0.000000544 24 6 0.000000330 -0.000000339 0.000000132 25 6 0.000001149 -0.000000360 0.000000137 26 6 0.000000917 -0.000000592 0.000000044 27 6 0.000001585 -0.000000566 0.000000303 28 6 0.000002535 -0.000000701 0.000000520 29 6 0.000002631 -0.000000489 0.000000889 30 6 0.000002004 -0.000000498 0.000000536 31 6 0.000003019 -0.000000665 0.000000971 32 1 -0.000001639 -0.000000225 -0.000000791 33 1 -0.000002626 -0.000000657 -0.000001338 34 1 -0.000001968 0.000001420 -0.000000043 35 1 -0.000000274 0.000002698 0.000001230 36 1 0.000000670 -0.000000163 0.000000210 37 1 -0.000000844 -0.000000419 -0.000000526 38 1 0.000000261 -0.000000663 -0.000000253 39 1 0.000001422 -0.000000784 0.000000179 40 1 0.000003335 -0.000000436 0.000001099 41 1 0.000002132 -0.000000282 0.000000697 42 1 0.000000016 -0.000001039 -0.000000567 43 1 -0.000000830 -0.000001363 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003755 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000068 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 25 112 DE= -1.82D-11 DEPred=-1.46D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00092 0.00343 0.00519 0.00627 0.00945 Eigenvalues --- 0.01178 0.01334 0.01528 0.01630 0.01844 Eigenvalues --- 0.01866 0.01901 0.02016 0.02104 0.02119 Eigenvalues --- 0.02135 0.02149 0.02184 0.02190 0.02225 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02301 Eigenvalues --- 0.02373 0.02476 0.02483 0.02506 0.02676 Eigenvalues --- 0.02728 0.03735 0.04782 0.05361 0.05530 Eigenvalues --- 0.05733 0.06438 0.06551 0.07305 0.07368 Eigenvalues --- 0.07961 0.08384 0.09134 0.11893 0.12791 Eigenvalues --- 0.14149 0.15820 0.15877 0.15961 0.15995 Eigenvalues --- 0.16004 0.16009 0.16021 0.16076 0.16126 Eigenvalues --- 0.16153 0.16804 0.20128 0.21336 0.22090 Eigenvalues --- 0.22928 0.23025 0.23282 0.23706 0.23848 Eigenvalues --- 0.24029 0.24403 0.24801 0.24929 0.25001 Eigenvalues --- 0.25256 0.25743 0.25891 0.26223 0.26900 Eigenvalues --- 0.28640 0.29727 0.33030 0.34177 0.34770 Eigenvalues --- 0.34946 0.35421 0.35543 0.35785 0.35869 Eigenvalues --- 0.35893 0.35941 0.35971 0.36154 0.36354 Eigenvalues --- 0.36472 0.36582 0.37002 0.38160 0.40998 Eigenvalues --- 0.41126 0.41542 0.42591 0.42931 0.43101 Eigenvalues --- 0.43777 0.44923 0.45946 0.46316 0.46390 Eigenvalues --- 0.46798 0.47303 0.47533 0.47833 0.50034 Eigenvalues --- 0.50547 0.52254 0.52539 0.52631 0.53458 Eigenvalues --- 0.53899 0.55004 0.55118 0.57094 0.58053 Eigenvalues --- 0.60994 0.67110 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-4.54937330D-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: 0.44578 0.55422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 -0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 -0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 -0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 0.00000 2.53285 R14 2.51941 0.00000 -0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 -0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 -0.00000 0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 -0.00000 0.00000 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0.07878 D59 3.13608 -0.00000 -0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 -0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 -0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 -0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 -0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 -0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 -0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 -0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 -0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 -0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06509 0.00000 -0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 -0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13377 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-0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 -0.00000 0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.855861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233574 5.343779 7.762171 2 9 0 -0.194410 7.364151 1.412220 3 9 0 2.991346 10.101034 4.849272 4 8 0 2.755389 5.899210 5.089571 5 1 0 1.812190 5.708050 5.018232 6 7 0 4.877957 6.224329 1.533472 7 7 0 4.822026 8.232278 2.564654 8 7 0 4.703351 7.230565 3.463964 9 7 0 1.900427 7.716658 8.766761 10 7 0 -0.131168 9.169925 15.925977 11 6 0 4.927766 7.576514 1.427351 12 6 0 4.727054 6.045535 2.830287 13 6 0 4.437389 7.514117 4.849485 14 6 0 2.941735 7.292269 5.172581 15 6 0 2.057496 8.057054 4.146133 16 6 0 1.276719 7.346037 3.235940 17 6 0 0.554446 8.056570 2.294863 18 6 0 0.537349 9.448221 2.270983 19 6 0 1.343644 10.155235 3.146611 20 6 0 2.095432 9.442815 4.036931 21 6 0 2.587090 7.820919 6.500031 22 6 0 2.230949 7.104865 7.620928 23 6 0 1.795340 5.502574 9.373657 24 6 0 1.660192 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083403 6.438393 12.146898 27 6 0 0.720687 6.909106 13.394996 28 6 0 0.549309 8.281626 13.593528 29 6 0 0.744358 9.176111 12.536722 30 6 0 1.106498 8.695387 11.293533 31 6 0 0.173850 8.771804 14.881150 32 1 0 5.052076 8.090975 0.489006 33 1 0 4.635066 5.108507 3.351011 34 1 0 1.258576 6.267408 3.203870 35 1 0 -0.148969 9.934295 1.583840 36 1 0 2.595197 8.894971 6.619388 37 1 0 1.646563 4.628499 9.985833 38 1 0 1.216336 5.374985 12.012066 39 1 0 0.571078 6.221920 14.214373 40 1 0 0.611029 10.236049 12.695254 41 1 0 1.258924 9.376327 10.469666 42 1 0 4.715617 8.544811 5.032924 43 1 0 5.023331 6.850334 5.481705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092171 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799903 4.446621 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154135 4.670013 7 N 6.485190 5.219806 3.473200 4.011160 4.631510 8 N 5.304182 5.311832 3.617959 2.865251 3.618372 9 N 2.598219 7.655186 4.714030 4.189964 4.253676 10 N 9.320897 14.625798 11.546014 11.681501 11.607761 11 C 7.236968 5.126598 4.672522 4.576508 5.108071 12 C 5.570762 5.288712 4.851397 3.002206 3.660251 13 C 4.248637 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354641 2.456302 2.517648 16 C 5.040969 2.343182 3.623920 2.777719 2.479172 17 C 6.330099 1.348810 4.079622 4.160378 3.809751 18 C 7.062349 2.369872 3.618818 5.045753 4.812637 19 C 6.726476 3.628205 2.370003 4.886908 4.847675 20 C 5.540631 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694515 22 C 1.766743 6.670656 4.151784 2.852439 2.983367 23 C 1.677543 8.414811 6.560969 4.408220 4.360302 24 C 2.557209 8.556303 6.030204 4.879667 4.868672 25 C 3.983338 9.783437 7.036879 6.335879 6.299929 26 C 4.663357 10.850030 8.385137 7.272696 7.202944 27 C 6.038857 12.026279 9.400728 8.610457 8.532531 28 C 6.743324 12.238430 9.259363 9.102746 9.041785 29 C 6.300863 11.310130 8.062340 8.381073 8.348378 30 C 4.997409 10.055094 6.859810 7.001899 6.985814 31 C 8.165395 13.547294 10.504461 10.525737 10.456954 32 H 8.269822 5.376450 5.224831 5.589616 6.057151 33 H 5.028006 5.671920 5.465521 2.679736 3.332823 34 H 4.752033 2.554217 4.517359 2.435547 1.977695 35 H 8.057363 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185849 7.625047 5.178569 5.086249 38 H 4.370052 10.876752 8.763094 7.110867 7.027069 39 H 6.720560 12.875783 10.421628 9.388150 9.293731 40 H 7.134582 11.670620 8.200218 9.014036 8.993454 41 H 4.953980 9.391398 5.925817 6.578386 6.593974 42 H 4.884253 6.213841 2.329950 3.293160 4.059226 43 H 3.905506 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506867 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312974 13 C 3.585191 2.425727 1.439029 4.671430 12.095540 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189735 2.854643 4.635811 12.033014 16 C 4.138301 3.715542 3.436152 5.578203 12.897509 17 C 4.757054 4.279708 4.388906 6.619113 13.693680 18 C 5.456948 4.463543 4.867934 6.859404 13.674181 19 C 5.526809 4.016913 4.465652 6.151646 12.901864 20 C 4.936436 3.326758 3.467504 5.038744 12.098827 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935656 6.809329 2.298158 7.752019 24 C 8.845346 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431134 5.370337 26 C 11.273388 10.441012 9.440599 3.704972 4.818495 27 C 12.587595 11.656246 10.704688 4.844015 3.498975 28 C 12.977466 11.827706 10.998585 5.044045 2.586975 29 C 12.119042 10.814821 10.088296 4.204653 3.500519 30 C 10.751225 9.498051 8.739864 2.823617 4.818354 31 C 14.379803 13.175459 12.379173 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319626 33 H 2.146510 3.226647 2.126159 6.603866 14.047842 34 H 3.986478 4.119161 3.586335 5.784293 13.122804 35 H 6.247908 5.345058 5.864301 7.791809 14.362501 36 H 6.181413 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658295 3.329761 7.685713 38 H 11.132376 10.508032 9.416608 4.059978 5.615696 39 H 13.392328 12.562964 11.561329 5.803265 3.480441 40 H 12.604996 11.152428 10.535499 4.841790 3.482104 41 H 10.143375 8.746071 8.096186 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748965 11.939040 43 H 4.000194 3.234112 2.078038 4.614612 11.875697 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982605 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709538 3.552691 2.554554 1.394135 17 C 4.484301 4.662789 4.679486 3.816355 2.384609 18 C 4.846727 5.426299 5.059619 4.341483 2.786105 19 C 4.738311 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504813 3.566057 2.556314 3.607069 23 C 8.789601 7.190650 5.612029 4.708107 5.824182 24 C 8.969955 7.610523 5.671268 4.773333 5.745741 25 C 10.326185 9.035969 6.991594 6.140968 7.019845 26 C 11.444786 10.011482 8.103003 7.267985 8.220776 27 C 12.703128 11.331805 9.338398 8.525724 9.415216 28 C 12.949283 11.760146 9.600237 8.809931 9.569657 29 C 11.978219 10.948847 8.688747 7.912516 8.566131 30 C 10.639338 9.578971 7.349558 6.542392 7.238590 31 C 14.318978 13.167669 10.972413 10.203260 10.922434 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996250 34 H 4.281674 3.495588 3.790407 2.785532 2.174619 35 H 5.599719 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918286 6.519017 5.651596 6.784243 38 H 11.430557 9.852911 8.139634 7.309688 8.353080 39 H 13.576582 12.120258 10.213680 9.408489 10.341499 40 H 12.356090 11.481273 9.143634 8.407653 8.940232 41 H 9.922861 9.026750 6.719889 5.935845 6.508860 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811415 2.398479 1.384451 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494089 5.664218 6.081242 5.487402 4.281286 23 C 6.429533 7.627059 8.221840 7.786359 6.640497 24 C 6.543468 7.632153 7.996571 7.391337 6.289054 25 C 7.848111 8.849339 9.095729 8.427537 7.403942 26 C 8.959149 9.998043 10.338808 9.741037 8.707601 27 C 10.183638 11.160522 11.411590 10.768231 9.791985 28 C 10.425166 11.300907 11.382492 10.643282 9.750252 29 C 9.494058 10.304616 10.271431 9.460022 8.610632 30 C 8.171569 9.038192 9.071775 8.280081 7.361720 31 C 11.783889 12.612336 12.633526 11.873571 11.033577 32 H 4.727991 4.846749 5.039873 5.007645 4.812170 33 H 4.037112 5.143732 6.065547 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686816 37 H 7.285798 8.490901 9.164005 8.798382 7.666066 38 H 8.994948 10.102130 10.580217 10.072899 8.995712 39 H 11.058370 12.059889 12.371529 11.771286 10.783234 40 H 9.913321 10.626450 10.454259 9.577047 8.820387 41 H 7.513267 8.310562 8.230689 7.364849 6.487237 42 H 4.061063 5.005067 5.089440 4.185911 2.943430 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732754 9.810360 9.939827 11.272998 33 H 4.633326 5.291258 6.670202 7.267158 8.716178 34 H 3.878534 4.599700 6.240140 6.583229 7.950675 35 H 6.010100 7.079273 9.170699 8.914642 9.955214 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902659 4.610815 3.394535 41 H 4.465571 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865848 6.051874 5.870070 7.065287 43 H 2.813236 3.526820 5.232942 5.433392 6.755128 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840616 11.518277 33 H 9.578650 10.929142 11.474809 10.773128 9.402136 34 H 8.946377 10.225465 10.606844 9.789132 8.447536 35 H 11.194563 12.223398 12.142961 11.015375 9.868598 36 H 6.234875 7.305224 7.293866 6.206407 4.909551 37 H 2.874555 4.204855 5.250216 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260666 9.410591 9.524250 8.513308 7.227976 43 H 7.753550 9.007573 9.373749 8.572755 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894428 4.154526 0.000000 34 H 11.991976 5.008645 3.572868 0.000000 35 H 13.351930 5.625598 7.021261 4.248734 0.000000 36 H 8.610157 6.653138 5.401913 4.511808 5.828154 37 H 6.580273 10.666583 7.292628 6.987959 10.097964 38 H 4.566925 12.444694 9.315181 8.853390 11.462952 39 H 2.665387 14.558791 11.651966 11.032039 13.184481 40 H 2.667073 13.164981 11.392955 10.308045 11.141461 41 H 4.583015 10.754241 8.960349 7.902985 9.013955 42 H 10.847429 4.578904 3.826683 4.525830 6.122993 43 H 10.749841 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585783 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103897 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020534 8.426220 10.337892 8.855463 43 H 3.372047 6.051966 7.701655 9.822268 9.108610 41 42 43 41 H 0.000000 42 H 6.496022 0.000000 43 H 6.740264 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826482350 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474564739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2365 1811. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001119 -0.000000227 -0.000000415 2 9 -0.000001819 0.000002692 0.000000645 3 9 0.000000951 0.000000085 0.000000422 4 8 -0.000001598 0.000000081 -0.000000580 5 1 -0.000001684 0.000000643 -0.000000348 6 7 -0.000002465 -0.000000350 -0.000001150 7 7 -0.000000934 -0.000000586 -0.000000635 8 7 -0.000001279 -0.000000698 -0.000000844 9 7 0.000000651 -0.000000419 0.000000102 10 7 0.000003693 -0.000000760 0.000001066 11 6 -0.000001679 -0.000000375 -0.000000860 12 6 -0.000002155 -0.000000547 -0.000001151 13 6 -0.000000656 -0.000000866 -0.000000720 14 6 -0.000000756 0.000000024 -0.000000196 15 6 -0.000000501 0.000000495 0.000000206 16 6 -0.000001225 0.000001438 0.000000242 17 6 -0.000001164 0.000001950 0.000000601 18 6 -0.000000467 0.000001765 0.000000771 19 6 0.000000367 0.000002214 0.000000799 20 6 0.000000305 0.000000308 0.000000558 21 6 -0.000000031 -0.000000215 0.000000031 22 6 -0.000000049 -0.000000106 -0.000000182 23 6 -0.000000463 -0.000000359 -0.000000493 24 6 0.000000449 -0.000000282 -0.000000159 25 6 0.000001116 -0.000000472 0.000000209 26 6 0.000000901 -0.000000596 0.000000057 27 6 0.000001561 -0.000000654 0.000000281 28 6 0.000002450 -0.000000620 0.000000670 29 6 0.000002673 -0.000000487 0.000000818 30 6 0.000002009 -0.000000395 0.000000585 31 6 0.000003152 -0.000000702 0.000000862 32 1 -0.000001660 -0.000000208 -0.000000765 33 1 -0.000002568 -0.000000639 -0.000001341 34 1 -0.000001923 0.000001441 -0.000000038 35 1 -0.000000218 0.000002674 0.000001250 36 1 0.000000699 -0.000000269 0.000000165 37 1 -0.000000825 -0.000000371 -0.000000570 38 1 0.000000225 -0.000000625 -0.000000232 39 1 0.000001404 -0.000000769 0.000000156 40 1 0.000003355 -0.000000439 0.000001101 41 1 0.000002160 -0.000000307 0.000000708 42 1 0.000000002 -0.000001107 -0.000000559 43 1 -0.000000884 -0.000001362 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000061 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 25 113 DE= -9.09D-12 DEPred=-1.86D-11 R= 4.90D-01 Trust test= 4.90D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00084 0.00328 0.00509 0.00623 0.00969 Eigenvalues --- 0.01181 0.01332 0.01534 0.01632 0.01844 Eigenvalues --- 0.01874 0.01898 0.02011 0.02109 0.02121 Eigenvalues --- 0.02135 0.02160 0.02184 0.02190 0.02227 Eigenvalues --- 0.02229 0.02237 0.02254 0.02259 0.02302 Eigenvalues --- 0.02382 0.02476 0.02484 0.02507 0.02712 Eigenvalues --- 0.02742 0.03740 0.04778 0.05351 0.05539 Eigenvalues --- 0.05787 0.06446 0.06560 0.07312 0.07444 Eigenvalues --- 0.07959 0.08387 0.09158 0.11886 0.12795 Eigenvalues --- 0.14312 0.15834 0.15890 0.15961 0.15997 Eigenvalues --- 0.16005 0.16009 0.16022 0.16083 0.16145 Eigenvalues --- 0.16159 0.16799 0.20187 0.21455 0.22109 Eigenvalues --- 0.22961 0.23026 0.23291 0.23720 0.23854 Eigenvalues --- 0.24039 0.24480 0.24804 0.24929 0.25001 Eigenvalues --- 0.25264 0.25758 0.25893 0.26233 0.26911 Eigenvalues --- 0.28651 0.29759 0.33067 0.34171 0.34817 Eigenvalues --- 0.34955 0.35453 0.35565 0.35788 0.35869 Eigenvalues --- 0.35894 0.35942 0.35971 0.36149 0.36353 Eigenvalues --- 0.36469 0.36582 0.37012 0.38211 0.41002 Eigenvalues --- 0.41222 0.41502 0.42741 0.42931 0.43106 Eigenvalues --- 0.43979 0.44927 0.45823 0.46272 0.46441 Eigenvalues --- 0.46795 0.47350 0.47525 0.47811 0.50088 Eigenvalues --- 0.50594 0.52163 0.52556 0.52821 0.53455 Eigenvalues --- 0.53945 0.55016 0.55259 0.57080 0.58350 Eigenvalues --- 0.60986 0.67235 1.28837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.78343965D-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: 0.73325 0.26675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 -0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60194 R5 1.82362 -0.00000 -0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 -0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49019 0.00000 -0.00000 0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 -0.00000 0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 0.00000 2.53984 R12 2.71937 -0.00000 -0.00000 0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 -0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 -0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 -0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92181 0.00000 -0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 -0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 -0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 -0.00000 0.00000 2.63043 R28 2.61623 0.00000 -0.00000 0.00000 0.00000 2.61624 R29 2.05230 0.00000 -0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 -0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 -0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 -0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 0.00000 2.77337 R36 2.64016 -0.00000 -0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 0.00000 2.64203 R38 2.61226 -0.00000 -0.00000 0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 -0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 0.00000 1.78506 A5 1.91586 -0.00000 -0.00000 0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 -0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 -0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 0.00000 2.15088 A11 2.12189 0.00000 -0.00000 0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 -0.00000 0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 0.00000 1.87870 A17 1.91744 0.00000 -0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 -0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 -0.00000 0.00000 0.00000 1.83142 A22 1.95225 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0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.595936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233577 5.343780 7.762171 2 9 0 -0.194410 7.364145 1.412222 3 9 0 2.991342 10.101034 4.849272 4 8 0 2.755393 5.899211 5.089573 5 1 0 1.812194 5.708049 5.018232 6 7 0 4.877957 6.224331 1.533472 7 7 0 4.822023 8.232280 2.564652 8 7 0 4.703352 7.230568 3.463963 9 7 0 1.900428 7.716658 8.766761 10 7 0 -0.131171 9.169925 15.925976 11 6 0 4.927763 7.576516 1.427350 12 6 0 4.727057 6.045538 2.830287 13 6 0 4.437390 7.514121 4.849484 14 6 0 2.941737 7.292270 5.172581 15 6 0 2.057496 8.057053 4.146134 16 6 0 1.276719 7.346033 3.235941 17 6 0 0.554445 8.056565 2.294865 18 6 0 0.537345 9.448216 2.270984 19 6 0 1.343639 10.155234 3.146612 20 6 0 2.095429 9.442814 4.036931 21 6 0 2.587092 7.820919 6.500031 22 6 0 2.230951 7.104866 7.620928 23 6 0 1.795343 5.502575 9.373657 24 6 0 1.660194 6.847937 9.749143 25 6 0 1.278789 7.323853 11.084019 26 6 0 1.083390 6.438392 12.146894 27 6 0 0.720673 6.909105 13.394992 28 6 0 0.549308 8.281626 13.593528 29 6 0 0.744371 9.176113 12.536725 30 6 0 1.106511 8.695389 11.293537 31 6 0 0.173848 8.771804 14.881149 32 1 0 5.052071 8.090977 0.489005 33 1 0 4.635071 5.108510 3.351012 34 1 0 1.258578 6.267404 3.203872 35 1 0 -0.148973 9.934288 1.583841 36 1 0 2.595198 8.894972 6.619388 37 1 0 1.646568 4.628499 9.985833 38 1 0 1.216312 5.374983 12.012060 39 1 0 0.571053 6.221918 14.214366 40 1 0 0.611052 10.236051 12.695260 41 1 0 1.258948 9.376330 10.469672 42 1 0 4.715616 8.544814 5.032923 43 1 0 5.023334 6.850338 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092169 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446619 4.551621 0.965017 0.000000 6 N 6.823841 5.200268 5.438996 4.154135 4.670011 7 N 6.485190 5.219805 3.473201 4.011159 4.631508 8 N 5.304182 5.311832 3.617960 2.865251 3.618371 9 N 2.598218 7.655185 4.714028 4.189964 4.253677 10 N 9.320897 14.625795 11.546013 11.681500 11.607762 11 C 7.236968 5.126596 4.672523 4.576507 5.108069 12 C 5.570762 5.288712 4.851398 3.002206 3.660249 13 C 4.248637 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354640 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479170 17 C 6.330097 1.348810 4.079622 4.160378 3.809749 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628206 2.370003 4.886909 4.847676 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816459 2.843826 2.389704 2.694516 22 C 1.766743 6.670655 4.151782 2.852438 2.983368 23 C 1.677543 8.414809 6.560968 4.408219 4.360302 24 C 2.557208 8.556301 6.030202 4.879666 4.868673 25 C 3.983338 9.783434 7.036877 6.335878 6.299930 26 C 4.663357 10.850022 8.385137 7.272695 7.202943 27 C 6.038856 12.026271 9.400727 8.610456 8.532530 28 C 6.743324 12.238427 9.259362 9.102745 9.041786 29 C 6.300863 11.310133 8.062338 8.381073 8.348381 30 C 4.997409 10.055097 6.859808 7.001899 6.985817 31 C 8.165395 13.547292 10.504460 10.525737 10.456955 32 H 8.269822 5.376447 5.224832 5.589615 6.057148 33 H 5.028007 5.671921 5.465522 2.679737 3.332822 34 H 4.752031 2.554217 4.517359 2.435547 1.977693 35 H 8.057362 2.576267 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178262 3.367578 3.651476 37 H 2.408501 9.185846 7.625045 5.178568 5.086249 38 H 4.370052 10.876740 8.763094 7.110866 7.027065 39 H 6.720560 12.875772 10.421627 9.388149 9.293728 40 H 7.134582 11.670628 8.200215 9.014036 8.993459 41 H 4.953980 9.391408 5.925814 6.578387 6.593979 42 H 4.884254 6.213841 2.329951 3.293160 4.059226 43 H 3.905507 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506867 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312974 13 C 3.585191 2.425727 1.439029 4.671430 12.095541 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635810 12.033013 16 C 4.138300 3.715541 3.436151 5.578203 12.897508 17 C 4.757054 4.279706 4.388905 6.619112 13.693678 18 C 5.456947 4.463542 4.867933 6.859403 13.674179 19 C 5.526810 4.016913 4.465653 6.151646 12.901862 20 C 4.936436 3.326757 3.467504 5.038743 12.098826 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455291 7.935656 6.809329 2.298158 7.752019 24 C 8.845346 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431134 5.370337 26 C 11.273389 10.441014 9.440601 3.704972 4.818495 27 C 12.587596 11.656248 10.704690 4.844015 3.498975 28 C 12.977466 11.827706 10.998585 5.044045 2.586975 29 C 12.119040 10.814819 10.088294 4.204653 3.500519 30 C 10.751223 9.498048 8.739861 2.823617 4.818354 31 C 14.379803 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603866 14.047842 34 H 3.986476 4.119160 3.586334 5.784293 13.122803 35 H 6.247907 5.345056 5.864300 7.791808 14.362499 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658295 3.329761 7.685714 38 H 11.132378 10.508036 9.416613 4.059978 5.615695 39 H 13.392330 12.562967 11.561333 5.803265 3.480441 40 H 12.604994 11.152425 10.535496 4.841790 3.482104 41 H 10.143372 8.746067 8.096182 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939041 43 H 4.000194 3.234112 2.078038 4.614613 11.875699 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709538 3.552691 2.554554 1.394135 17 C 4.484299 4.662789 4.679486 3.816354 2.384609 18 C 4.846725 5.426299 5.059619 4.341483 2.786105 19 C 4.738311 5.332652 4.409825 3.854223 2.431255 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771680 5.504812 3.566057 2.556313 3.607068 23 C 8.789601 7.190650 5.612029 4.708106 5.824180 24 C 8.969954 7.610523 5.671268 4.773333 5.745740 25 C 10.326185 9.035969 6.991594 6.140968 7.019844 26 C 11.444787 10.011484 8.103006 7.267985 8.220773 27 C 12.703129 11.331806 9.338401 8.525724 9.415213 28 C 12.949283 11.760146 9.600237 8.809931 9.569656 29 C 11.978217 10.948846 8.688745 7.912515 8.566132 30 C 10.639336 9.578969 7.349555 6.542392 7.238591 31 C 14.318978 13.167669 10.972414 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281672 3.495588 3.790407 2.785532 2.174619 35 H 5.599717 6.360163 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628327 7.918286 6.519017 5.651596 6.784241 38 H 11.430560 9.852914 8.139641 7.309689 8.353076 39 H 13.576584 12.120261 10.213685 9.408489 10.341495 40 H 12.356088 11.481271 9.143630 8.407653 8.940234 41 H 9.922858 9.026746 6.719883 5.935845 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811417 2.398481 1.384452 0.000000 20 C 2.389217 2.707603 2.355042 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664217 6.081241 5.487402 4.281285 23 C 6.429531 7.627056 8.221837 7.786358 6.640496 24 C 6.543467 7.632151 7.996569 7.391336 6.289053 25 C 7.848109 8.849337 9.095727 8.427536 7.403941 26 C 8.959144 9.998037 10.338801 9.741033 8.707599 27 C 10.183634 11.160515 11.411584 10.768228 9.791983 28 C 10.425165 11.300905 11.382490 10.643281 9.750251 29 C 9.494060 10.304618 10.271434 9.460023 8.610632 30 C 8.171571 9.038195 9.071778 8.280082 7.361720 31 C 11.783888 12.612334 12.633524 11.873569 11.033575 32 H 4.727989 4.846747 5.039871 5.007644 4.812170 33 H 4.037113 5.143733 6.065548 6.028659 5.070154 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361032 36 H 3.947823 4.854802 4.842464 3.900620 2.686817 37 H 7.285796 8.490899 9.164003 8.798381 7.666064 38 H 8.994940 10.102120 10.580208 10.072894 8.995709 39 H 11.058364 12.059880 12.371520 11.771280 10.783231 40 H 9.913325 10.626456 10.454264 9.577050 8.820388 41 H 7.513273 8.310570 8.230697 7.364854 6.487239 42 H 4.061063 5.005067 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393674 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810359 9.939826 11.272997 33 H 4.633326 5.291258 6.670202 7.267158 8.716178 34 H 3.878534 4.599700 6.240139 6.583228 7.950673 35 H 6.010100 7.079272 9.170697 8.914640 9.955212 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819434 3.473711 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704205 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865848 6.051875 5.870071 7.065288 43 H 2.813236 3.526821 5.232943 5.433393 6.755129 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425291 13.664638 13.857841 12.840614 11.518275 33 H 9.578652 10.929143 11.474810 10.773127 9.402134 34 H 8.946372 10.225461 10.606842 9.789134 8.447539 35 H 11.194557 12.223391 12.142960 11.015379 9.868602 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204855 5.250217 5.291672 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260670 9.410595 9.524251 8.513306 7.227973 43 H 7.753555 9.007578 9.373750 8.572752 7.247283 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991975 5.008643 3.572869 0.000000 35 H 13.351928 5.625595 7.021261 4.248733 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828155 37 H 6.580273 10.666581 7.292628 6.987957 10.097962 38 H 4.566924 12.444696 9.315185 8.853382 11.462941 39 H 2.665387 14.558793 11.651969 11.032032 13.184471 40 H 2.667073 13.164978 11.392952 10.308050 11.141469 41 H 4.583015 10.754238 8.960346 7.902991 9.013964 42 H 10.847430 4.578904 3.826683 4.525830 6.122992 43 H 10.749842 5.144614 2.779309 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302172 4.645019 2.446183 0.000000 40 H 6.530815 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020534 8.426228 10.337898 8.855457 43 H 3.372047 6.051966 7.701664 9.822276 9.108604 41 42 43 41 H 0.000000 42 H 6.496015 0.000000 43 H 6.740256 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827663152 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475745522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1690. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3016 2923. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1690. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2484 1704. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 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 -0.000001072 -0.000000260 -0.000000630 2 9 -0.000001798 0.000002727 0.000000681 3 9 0.000000783 -0.000000091 0.000000243 4 8 -0.000001554 0.000000033 -0.000000583 5 1 -0.000001711 0.000000666 -0.000000326 6 7 -0.000002433 -0.000000343 -0.000001150 7 7 -0.000000948 -0.000000554 -0.000000680 8 7 -0.000001248 -0.000000722 -0.000000860 9 7 0.000000652 -0.000000203 0.000000076 10 7 0.000003691 -0.000000743 0.000001105 11 6 -0.000001684 -0.000000349 -0.000000850 12 6 -0.000002196 -0.000000587 -0.000001141 13 6 -0.000000676 -0.000000870 -0.000000706 14 6 -0.000000689 -0.000000052 -0.000000289 15 6 -0.000000604 0.000000835 0.000000082 16 6 -0.000001282 0.000001396 0.000000210 17 6 -0.000001138 0.000002074 0.000000577 18 6 -0.000000242 0.000002182 0.000000987 19 6 0.000000393 0.000001041 0.000000881 20 6 0.000000294 0.000000916 0.000000509 21 6 0.000000045 -0.000000144 -0.000000184 22 6 -0.000000085 -0.000000244 -0.000000086 23 6 -0.000000505 -0.000000362 -0.000000329 24 6 0.000000399 -0.000000441 0.000000079 25 6 0.000001116 -0.000000438 0.000000198 26 6 0.000000907 -0.000000595 0.000000090 27 6 0.000001572 -0.000000612 0.000000292 28 6 0.000002444 -0.000000586 0.000000695 29 6 0.000002646 -0.000000518 0.000000859 30 6 0.000001985 -0.000000394 0.000000599 31 6 0.000003170 -0.000000743 0.000000759 32 1 -0.000001654 -0.000000214 -0.000000761 33 1 -0.000002576 -0.000000638 -0.000001338 34 1 -0.000001923 0.000001401 -0.000000041 35 1 -0.000000219 0.000002637 0.000001271 36 1 0.000000689 -0.000000150 0.000000183 37 1 -0.000000843 -0.000000444 -0.000000523 38 1 0.000000247 -0.000000650 -0.000000236 39 1 0.000001426 -0.000000773 0.000000155 40 1 0.000003342 -0.000000447 0.000001087 41 1 0.000002147 -0.000000293 0.000000683 42 1 -0.000000001 -0.000001068 -0.000000550 43 1 -0.000000869 -0.000001378 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000034 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 25 114 DE= -1.77D-11 DEPred=-3.60D-12 R= 4.93D+00 Trust test= 4.93D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00093 0.00338 0.00517 0.00624 0.00957 Eigenvalues --- 0.01177 0.01335 0.01529 0.01630 0.01844 Eigenvalues --- 0.01867 0.01905 0.02019 0.02104 0.02119 Eigenvalues --- 0.02135 0.02148 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02301 Eigenvalues --- 0.02373 0.02477 0.02483 0.02506 0.02682 Eigenvalues --- 0.02731 0.03752 0.04782 0.05365 0.05536 Eigenvalues --- 0.05736 0.06433 0.06562 0.07316 0.07457 Eigenvalues --- 0.07969 0.08385 0.09144 0.11868 0.12793 Eigenvalues --- 0.14367 0.15813 0.15880 0.15960 0.15997 Eigenvalues --- 0.16005 0.16009 0.16022 0.16086 0.16126 Eigenvalues --- 0.16152 0.16812 0.20098 0.21432 0.22095 Eigenvalues --- 0.22928 0.23025 0.23283 0.23711 0.23850 Eigenvalues --- 0.24023 0.24414 0.24792 0.24938 0.25001 Eigenvalues --- 0.25259 0.25744 0.25888 0.26229 0.26896 Eigenvalues --- 0.28650 0.29758 0.33041 0.34158 0.34758 Eigenvalues --- 0.34941 0.35430 0.35548 0.35784 0.35870 Eigenvalues --- 0.35894 0.35943 0.35973 0.36153 0.36357 Eigenvalues --- 0.36472 0.36582 0.37012 0.38154 0.41009 Eigenvalues --- 0.41270 0.41528 0.42670 0.42931 0.43119 Eigenvalues --- 0.43809 0.44935 0.45927 0.46326 0.46426 Eigenvalues --- 0.46788 0.47302 0.47550 0.47822 0.50047 Eigenvalues --- 0.50606 0.52261 0.52571 0.52746 0.53497 Eigenvalues --- 0.53984 0.55032 0.55085 0.57099 0.58098 Eigenvalues --- 0.61019 0.67052 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.33337490D-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= 9.31422223D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60194 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05610 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24378 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 0.00000 0.00000 -0.00000 -0.00000 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08788 0.00000 0.00000 0.00006 0.00006 -3.08782 D80 0.05477 0.00000 0.00000 0.00006 0.00006 0.05484 D81 0.06411 0.00000 0.00000 0.00007 0.00007 0.06418 D82 -3.07642 0.00000 0.00000 0.00006 0.00006 -3.07635 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000039 0.000004 NO Predicted change in Energy=-9.074019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233554 5.343779 7.762167 2 9 0 -0.194402 7.364175 1.412208 3 9 0 2.991357 10.101033 4.849277 4 8 0 2.755374 5.899211 5.089569 5 1 0 1.812173 5.708057 5.018225 6 7 0 4.877954 6.224318 1.533476 7 7 0 4.822035 8.232266 2.564659 8 7 0 4.703349 7.230554 3.463968 9 7 0 1.900422 7.716658 8.766761 10 7 0 -0.131156 9.169921 15.925982 11 6 0 4.927773 7.576502 1.427356 12 6 0 4.727046 6.045524 2.830291 13 6 0 4.437385 7.514107 4.849488 14 6 0 2.941729 7.292268 5.172580 15 6 0 2.057498 8.057060 4.146131 16 6 0 1.276720 7.346048 3.235934 17 6 0 0.554455 8.056588 2.294855 18 6 0 0.537367 9.448239 2.270976 19 6 0 1.343662 10.155248 3.146609 20 6 0 2.095443 9.442821 4.036931 21 6 0 2.587085 7.820918 6.500031 22 6 0 2.230939 7.104865 7.620926 23 6 0 1.795323 5.502575 9.373654 24 6 0 1.660185 6.847937 9.749143 25 6 0 1.278785 7.323853 11.084019 26 6 0 1.083457 6.438396 12.146912 27 6 0 0.720745 6.909109 13.395011 28 6 0 0.549313 8.281624 13.593532 29 6 0 0.744307 9.176106 12.536712 30 6 0 1.106443 8.695383 11.293522 31 6 0 0.173859 8.771801 14.881154 32 1 0 5.052090 8.090963 0.489012 33 1 0 4.635049 5.108496 3.351014 34 1 0 1.258571 6.267420 3.203862 35 1 0 -0.148944 9.934317 1.583831 36 1 0 2.595198 8.894970 6.619389 37 1 0 1.646538 4.628500 9.985830 38 1 0 1.216436 5.374993 12.012090 39 1 0 0.571180 6.221926 14.214399 40 1 0 0.610936 10.236039 12.695234 41 1 0 1.258826 9.376320 10.469644 42 1 0 4.715619 8.544798 5.032929 43 1 0 5.023321 6.850319 5.481710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446620 4.551621 0.965017 0.000000 6 N 6.823840 5.200266 5.438998 4.154135 4.670012 7 N 6.485190 5.219805 3.473204 4.011160 4.631510 8 N 5.304180 5.311830 3.617962 2.865251 3.618371 9 N 2.598219 7.655193 4.714028 4.189964 4.253679 10 N 9.320896 14.625812 11.546015 11.681501 11.607765 11 C 7.236967 5.126596 4.672526 4.576508 5.108071 12 C 5.570759 5.288709 4.851399 3.002205 3.660249 13 C 4.248635 5.769820 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354641 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330103 1.348810 4.079622 4.160378 3.809750 18 C 7.062352 2.369872 3.618818 5.045753 4.812637 19 C 6.726479 3.628206 2.370003 4.886909 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843826 2.389704 2.694516 22 C 1.766743 6.670660 4.151783 2.852438 2.983369 23 C 1.677543 8.414819 6.560968 4.408220 4.360306 24 C 2.557208 8.556312 6.030202 4.879667 4.868676 25 C 3.983337 9.783448 7.036878 6.335878 6.299933 26 C 4.663357 10.850062 8.385134 7.272696 7.202957 27 C 6.038856 12.026311 9.400725 8.610457 8.532542 28 C 6.743323 12.238442 9.259364 9.102745 9.041788 29 C 6.300862 11.310122 8.062344 8.381072 8.348374 30 C 4.997408 10.055082 6.859814 7.001898 6.985808 31 C 8.165394 13.547308 10.504462 10.525737 10.456958 32 H 8.269822 5.376448 5.224836 5.589616 6.057151 33 H 5.028002 5.671917 5.465522 2.679735 3.332820 34 H 4.752036 2.554217 4.517358 2.435547 1.977695 35 H 8.057368 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178262 3.367578 3.651475 37 H 2.408503 9.185857 7.625046 5.178570 5.086253 38 H 4.370051 10.876802 8.763087 7.110867 7.027089 39 H 6.720560 12.875828 10.421624 9.388150 9.293747 40 H 7.134581 11.670598 8.200224 9.014035 8.993445 41 H 4.953979 9.391365 5.925825 6.578385 6.593960 42 H 4.884252 6.213839 2.329951 3.293160 4.059226 43 H 3.905503 6.636982 3.885356 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506864 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784111 14.312971 13 C 3.585191 2.425727 1.439029 4.671427 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033020 16 C 4.138300 3.715542 3.436150 5.578208 12.897518 17 C 4.757052 4.279707 4.388904 6.619119 13.693692 18 C 5.456946 4.463543 4.867932 6.859411 13.674194 19 C 5.526809 4.016914 4.465652 6.151651 12.901874 20 C 4.936437 3.326760 3.467505 5.038746 12.098833 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838275 1.340324 8.877945 23 C 8.455289 7.935654 6.809325 2.298158 7.752017 24 C 8.845344 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273378 10.441001 9.440585 3.704970 4.818494 27 C 12.587586 11.656236 10.704675 4.844014 3.498975 28 C 12.977464 11.827705 10.998582 5.044046 2.586975 29 C 12.119046 10.814830 10.088303 4.204655 3.500518 30 C 10.751230 9.498060 8.739872 2.823619 4.818354 31 C 14.379801 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603863 14.047837 34 H 3.986475 4.119160 3.586333 5.784298 13.122812 35 H 6.247906 5.345057 5.864299 7.791816 14.362518 36 H 6.181413 4.673202 4.143822 2.546044 9.701613 37 H 9.188632 8.839948 7.658293 3.329761 7.685709 38 H 11.132359 10.508012 9.416584 4.059975 5.615696 39 H 13.392315 12.562948 11.561311 5.803263 3.480441 40 H 12.605006 11.152444 10.535514 4.841793 3.482103 41 H 10.143386 8.746090 8.096205 2.462911 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614608 11.875690 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709536 3.552690 2.554554 1.394135 17 C 4.484300 4.662786 4.679485 3.816354 2.384609 18 C 4.846726 5.426298 5.059618 4.341483 2.786106 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424267 22 C 6.771681 5.504811 3.566056 2.556314 3.607071 23 C 8.789599 7.190646 5.612025 4.708107 5.824185 24 C 8.969953 7.610520 5.671264 4.773333 5.745744 25 C 10.326184 9.035965 6.991590 6.140968 7.019849 26 C 11.444777 10.011469 8.102986 7.267982 8.220786 27 C 12.703120 11.331793 9.338383 8.525722 9.415226 28 C 12.949283 11.760142 9.600233 8.809932 9.569662 29 C 11.978226 10.948852 8.688756 7.912518 8.566130 30 C 10.639345 9.578977 7.349568 6.542395 7.238588 31 C 14.318977 13.167665 10.972410 10.203261 10.922439 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281672 3.495585 3.790406 2.785532 2.174619 35 H 5.599717 6.360161 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666125 37 H 9.628327 7.918284 6.519015 5.651597 6.784245 38 H 11.430540 9.852890 8.139606 7.309684 8.353094 39 H 13.576569 12.120242 10.213659 9.408486 10.341512 40 H 12.356103 11.481284 9.143651 8.407657 8.940227 41 H 9.922876 9.026764 6.719912 5.935850 6.508850 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494092 5.664222 6.081246 5.487405 4.281287 23 C 6.429538 7.627065 8.221846 7.786364 6.640499 24 C 6.543474 7.632161 7.996579 7.391342 6.289057 25 C 7.848117 8.849348 9.095738 8.427544 7.403946 26 C 8.959169 9.998070 10.338833 9.741055 8.707610 27 C 10.183657 11.160547 11.411615 10.768249 9.791994 28 C 10.425174 11.300918 11.382504 10.643292 9.750257 29 C 9.494053 10.304610 10.271427 9.460020 8.610632 30 C 8.171562 9.038183 9.071768 8.280077 7.361718 31 C 11.783897 12.612347 12.633539 11.873581 11.033582 32 H 4.727991 4.846749 5.039873 5.007647 4.812173 33 H 4.037110 5.143730 6.065545 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854803 4.842465 3.900621 2.686817 37 H 7.285803 8.490908 9.164012 8.798387 7.666068 38 H 8.994977 10.102169 10.580254 10.072923 8.995724 39 H 11.058397 12.059925 12.371564 11.771309 10.783246 40 H 9.913308 10.626433 10.454243 9.577038 8.820384 41 H 7.513247 8.310535 8.230664 7.364833 6.487229 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397113 27 C 7.201067 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250743 2.783362 29 C 6.455531 5.537604 4.960282 3.745630 2.413882 30 C 5.092597 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606780 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939826 11.272997 33 H 4.633324 5.291255 6.670197 7.267153 8.716173 34 H 3.878535 4.599703 6.240146 6.583236 7.950681 35 H 6.010103 7.079277 9.170707 8.914651 9.955226 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232063 2.933630 38 H 6.184176 4.827421 2.704207 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936751 6.178775 5.902656 4.610815 3.394535 41 H 4.465576 3.770902 4.061394 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870067 7.065283 43 H 2.813235 3.526817 5.232936 5.433385 6.755121 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425283 13.664631 13.857842 12.840623 11.518285 33 H 9.578635 10.929129 11.474804 10.773132 9.402140 34 H 8.946398 10.225484 10.606851 9.789127 8.447528 35 H 11.194595 12.223429 12.142976 11.015371 9.868589 36 H 6.234872 7.305222 7.293867 6.206412 4.909556 37 H 2.874554 4.204853 5.250212 5.291667 4.305960 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864509 3.385328 2.139530 1.079662 42 H 8.260646 9.410574 9.524247 8.513320 7.227990 43 H 7.753524 9.007550 9.373742 8.572765 7.247300 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894423 4.154526 0.000000 34 H 11.991984 5.008644 3.572865 0.000000 35 H 13.351946 5.625597 7.021258 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511809 5.828156 37 H 6.580268 10.666582 7.292624 6.987965 10.097972 38 H 4.566925 12.444680 9.315158 8.853422 11.462997 39 H 2.665387 14.558780 11.651948 11.032066 13.184524 40 H 2.667073 13.164993 11.392964 10.308031 11.141442 41 H 4.583015 10.754255 8.960362 7.902964 9.013925 42 H 10.847426 4.578904 3.826683 4.525828 6.122990 43 H 10.749834 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585777 2.201811 0.000000 39 H 8.302168 4.645019 2.446184 0.000000 40 H 6.530823 6.313306 4.946017 4.292149 0.000000 41 H 4.103906 4.788130 4.288538 4.944315 2.472273 42 H 2.671265 7.020532 8.426187 10.337867 8.855486 43 H 3.372046 6.051962 7.701612 9.822235 9.108632 41 42 43 41 H 0.000000 42 H 6.496053 0.000000 43 H 6.740296 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355789 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825349930 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473432319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000059 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 762 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3144 3020. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001078 -0.000000238 -0.000000570 2 9 -0.000001807 0.000002711 0.000000668 3 9 0.000000893 -0.000000014 0.000000361 4 8 -0.000001548 0.000000081 -0.000000584 5 1 -0.000001714 0.000000654 -0.000000324 6 7 -0.000002433 -0.000000352 -0.000001176 7 7 -0.000000957 -0.000000577 -0.000000654 8 7 -0.000001250 -0.000000714 -0.000000880 9 7 0.000000637 -0.000000241 0.000000081 10 7 0.000003700 -0.000000757 0.000001072 11 6 -0.000001685 -0.000000351 -0.000000849 12 6 -0.000002190 -0.000000543 -0.000001115 13 6 -0.000000708 -0.000000884 -0.000000701 14 6 -0.000000691 -0.000000046 -0.000000357 15 6 -0.000000555 0.000000697 0.000000173 16 6 -0.000001266 0.000001412 0.000000199 17 6 -0.000001108 0.000002115 0.000000612 18 6 -0.000000256 0.000002099 0.000000997 19 6 0.000000355 0.000001227 0.000000829 20 6 0.000000187 0.000000772 0.000000407 21 6 0.000000026 -0.000000136 -0.000000141 22 6 -0.000000097 -0.000000253 -0.000000078 23 6 -0.000000471 -0.000000366 -0.000000397 24 6 0.000000411 -0.000000392 0.000000034 25 6 0.000001114 -0.000000441 0.000000197 26 6 0.000000899 -0.000000597 0.000000050 27 6 0.000001555 -0.000000643 0.000000286 28 6 0.000002456 -0.000000621 0.000000662 29 6 0.000002674 -0.000000483 0.000000829 30 6 0.000002016 -0.000000404 0.000000574 31 6 0.000003135 -0.000000697 0.000000887 32 1 -0.000001659 -0.000000212 -0.000000769 33 1 -0.000002571 -0.000000640 -0.000001336 34 1 -0.000001926 0.000001414 -0.000000030 35 1 -0.000000229 0.000002631 0.000001264 36 1 0.000000687 -0.000000163 0.000000189 37 1 -0.000000827 -0.000000440 -0.000000543 38 1 0.000000212 -0.000000644 -0.000000234 39 1 0.000001404 -0.000000778 0.000000158 40 1 0.000003359 -0.000000436 0.000001098 41 1 0.000002168 -0.000000296 0.000000700 42 1 0.000000009 -0.000001074 -0.000000551 43 1 -0.000000869 -0.000001379 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003700 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000021 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 25 115 DE= 3.91D-11 DEPred=-9.07D-12 R=-4.31D+00 Trust test=-4.31D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00097 0.00341 0.00505 0.00623 0.00949 Eigenvalues --- 0.01178 0.01333 0.01532 0.01631 0.01844 Eigenvalues --- 0.01876 0.01909 0.02015 0.02108 0.02120 Eigenvalues --- 0.02136 0.02154 0.02184 0.02190 0.02225 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02301 Eigenvalues --- 0.02382 0.02476 0.02481 0.02506 0.02714 Eigenvalues --- 0.02738 0.03759 0.04779 0.05346 0.05538 Eigenvalues --- 0.05720 0.06444 0.06564 0.07306 0.07407 Eigenvalues --- 0.07965 0.08385 0.09149 0.11923 0.12794 Eigenvalues --- 0.14281 0.15805 0.15885 0.15963 0.15997 Eigenvalues --- 0.16005 0.16009 0.16022 0.16082 0.16131 Eigenvalues --- 0.16153 0.16807 0.20116 0.21436 0.22096 Eigenvalues --- 0.22939 0.23028 0.23281 0.23709 0.23852 Eigenvalues --- 0.24019 0.24407 0.24791 0.24938 0.25005 Eigenvalues --- 0.25247 0.25763 0.25891 0.26233 0.26904 Eigenvalues --- 0.28654 0.29755 0.33037 0.34175 0.34760 Eigenvalues --- 0.34946 0.35401 0.35541 0.35783 0.35870 Eigenvalues --- 0.35894 0.35942 0.35973 0.36157 0.36357 Eigenvalues --- 0.36472 0.36584 0.37011 0.38109 0.41012 Eigenvalues --- 0.41233 0.41523 0.42650 0.42934 0.43137 Eigenvalues --- 0.43817 0.44945 0.45967 0.46351 0.46404 Eigenvalues --- 0.46789 0.47288 0.47560 0.47827 0.50049 Eigenvalues --- 0.50596 0.52246 0.52528 0.52680 0.53510 Eigenvalues --- 0.53951 0.54941 0.55084 0.57103 0.58027 Eigenvalues --- 0.61031 0.67074 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-9.46323681D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.67948346D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95689 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 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2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07940 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76899 D7 1.31436 -0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 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-3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 -0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00001 -0.00001 -0.00115 D79 -3.08782 -0.00000 0.00000 -0.00008 -0.00008 -3.08790 D80 0.05484 -0.00000 0.00000 -0.00008 -0.00008 0.05476 D81 0.06418 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-0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.312495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233585 5.343779 7.762173 2 9 0 -0.194414 7.364138 1.412229 3 9 0 2.991342 10.101035 4.849271 4 8 0 2.755400 5.899211 5.089574 5 1 0 1.812201 5.708047 5.018234 6 7 0 4.877952 6.224335 1.533468 7 7 0 4.822018 8.232284 2.564648 8 7 0 4.703353 7.230571 3.463960 9 7 0 1.900431 7.716657 8.766762 10 7 0 -0.131179 9.169927 15.925972 11 6 0 4.927753 7.576520 1.427346 12 6 0 4.727059 6.045541 2.830284 13 6 0 4.437394 7.514123 4.849481 14 6 0 2.941741 7.292270 5.172582 15 6 0 2.057497 8.057052 4.146137 16 6 0 1.276720 7.346030 3.235946 17 6 0 0.554443 8.056560 2.294870 18 6 0 0.537342 9.448212 2.270987 19 6 0 1.343636 10.155230 3.146613 20 6 0 2.095428 9.442813 4.036932 21 6 0 2.587097 7.820919 6.500033 22 6 0 2.230956 7.104865 7.620929 23 6 0 1.795349 5.502574 9.373659 24 6 0 1.660196 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083373 6.438390 12.146891 27 6 0 0.720655 6.909105 13.394987 28 6 0 0.549304 8.281627 13.593526 29 6 0 0.744384 9.176114 12.536727 30 6 0 1.106526 8.695390 11.293540 31 6 0 0.173842 8.771806 14.881146 32 1 0 5.052055 8.090982 0.489000 33 1 0 4.635079 5.108513 3.351009 34 1 0 1.258580 6.267401 3.203877 35 1 0 -0.148978 9.934282 1.583845 36 1 0 2.595202 8.894972 6.619389 37 1 0 1.646576 4.628498 9.985835 38 1 0 1.216283 5.374980 12.012055 39 1 0 0.571021 6.221917 14.214359 40 1 0 0.611077 10.236054 12.695264 41 1 0 1.258976 9.376331 10.469678 42 1 0 4.715619 8.544817 5.032921 43 1 0 5.023339 6.850341 5.481700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092166 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215299 0.000000 5 H 2.799904 4.446617 4.551622 0.965017 0.000000 6 N 6.823842 5.200263 5.438994 4.154133 4.670008 7 N 6.485191 5.219802 3.473198 4.011158 4.631506 8 N 5.304184 5.311832 3.617959 2.865251 3.618371 9 N 2.598218 7.655181 4.714030 4.189964 4.253676 10 N 9.320898 14.625785 11.546013 11.681500 11.607760 11 C 7.236968 5.126590 4.672519 4.576505 5.108065 12 C 5.570764 5.288711 4.851397 3.002207 3.660249 13 C 4.248640 5.769821 2.963643 2.344076 3.190929 14 C 3.317241 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777718 2.479169 17 C 6.330095 1.348810 4.079622 4.160377 3.809748 18 C 7.062346 2.369872 3.618818 5.045752 4.812635 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816459 2.843828 2.389704 2.694516 22 C 1.766743 6.670652 4.151784 2.852438 2.983367 23 C 1.677544 8.414804 6.560970 4.408220 4.360302 24 C 2.557209 8.556296 6.030204 4.879667 4.868672 25 C 3.983338 9.783428 7.036879 6.335878 6.299929 26 C 4.663358 10.850009 8.385139 7.272696 7.202940 27 C 6.038857 12.026258 9.400729 8.610457 8.532527 28 C 6.743325 12.238419 9.259363 9.102746 9.041784 29 C 6.300863 11.310131 8.062337 8.381073 8.348381 30 C 4.997410 10.055097 6.859808 7.001899 6.985818 31 C 8.165396 13.547282 10.504460 10.525737 10.456954 32 H 8.269821 5.376438 5.224827 5.589612 6.057144 33 H 5.028011 5.671923 5.465523 2.679740 3.332825 34 H 4.752029 2.554217 4.517359 2.435546 1.977691 35 H 8.057361 2.576267 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408501 9.185842 7.625048 5.178569 5.086248 38 H 4.370054 10.876723 8.763099 7.110868 7.027061 39 H 6.720561 12.875755 10.421630 9.388149 9.293724 40 H 7.134582 11.670629 8.200213 9.014036 8.993460 41 H 4.953980 9.391412 5.925813 6.578386 6.593982 42 H 4.884256 6.213842 2.329952 3.293160 4.059226 43 H 3.905511 6.636982 3.885357 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963240 6.875155 6.017670 0.000000 10 N 15.521343 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784116 14.312977 13 C 3.585190 2.425727 1.439029 4.671433 12.095544 14 C 4.258233 3.349684 2.454887 3.765974 11.340363 15 C 4.259091 3.189731 2.854643 4.635808 12.033010 16 C 4.138297 3.715538 3.436151 5.578199 12.897501 17 C 4.757048 4.279702 4.388905 6.619109 13.693670 18 C 5.456941 4.463537 4.867932 6.859401 13.674172 19 C 5.526804 4.016907 4.465650 6.151645 12.901857 20 C 4.936433 3.326754 3.467503 5.038742 12.098823 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838279 1.340324 8.877945 23 C 8.455293 7.935658 6.809332 2.298158 7.752019 24 C 8.845347 7.970603 6.993622 1.333216 6.837680 25 C 10.265278 9.271429 8.354737 2.431134 5.370337 26 C 11.273393 10.441019 9.440608 3.704972 4.818494 27 C 12.587600 11.656252 10.704696 4.844015 3.498974 28 C 12.977467 11.827708 10.998589 5.044045 2.586975 29 C 12.119039 10.814817 10.088294 4.204652 3.500519 30 C 10.751221 9.498046 8.739861 2.823616 4.818354 31 C 14.379804 13.175460 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226648 2.126159 6.603870 14.047847 34 H 3.986474 4.119158 3.586335 5.784289 13.122796 35 H 6.247901 5.345051 5.864299 7.791805 14.362491 36 H 6.181411 4.673199 4.143822 2.546045 9.701610 37 H 9.188634 8.839950 7.658298 3.329761 7.685715 38 H 11.132385 10.508044 9.416623 4.059979 5.615695 39 H 13.392336 12.562973 11.561341 5.803265 3.480441 40 H 12.604991 11.152420 10.535493 4.841789 3.482104 41 H 10.143368 8.746061 8.096177 2.462905 5.634384 42 H 4.202042 2.490254 2.046712 4.748969 11.939045 43 H 4.000195 3.234113 2.078038 4.614617 11.875705 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248745 3.198133 1.546153 0.000000 15 C 3.982600 3.592242 2.540350 1.555754 0.000000 16 C 4.080957 3.709538 3.552691 2.554554 1.394135 17 C 4.484293 4.662788 4.679486 3.816354 2.384609 18 C 4.846718 5.426298 5.059618 4.341483 2.786105 19 C 4.738304 5.332650 4.409824 3.854222 2.431254 20 C 4.279609 4.463512 3.140841 2.575030 1.390575 21 C 5.592008 4.604179 2.498408 1.472198 2.424265 22 C 6.771680 5.504815 3.566060 2.556314 3.607067 23 C 8.789602 7.190653 5.612033 4.708107 5.824179 24 C 8.969955 7.610527 5.671272 4.773334 5.745738 25 C 10.326186 9.035972 6.991598 6.140969 7.019842 26 C 11.444791 10.011491 8.103014 7.267986 8.220769 27 C 12.703132 11.331813 9.338408 8.525725 9.415209 28 C 12.949283 11.760149 9.600241 8.809931 9.569653 29 C 11.978215 10.948846 8.688745 7.912514 8.566130 30 C 10.639334 9.578969 7.349555 6.542391 7.238590 31 C 14.318978 13.167672 10.972417 10.203260 10.922429 32 H 1.077318 3.125869 4.441213 5.198779 4.726857 33 H 3.142801 1.075935 2.841031 3.309731 3.996253 34 H 4.281669 3.495588 3.790407 2.785532 2.174619 35 H 5.599708 6.360161 6.128324 5.423265 3.867539 36 H 5.842638 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918289 6.519020 5.651597 6.784240 38 H 11.430566 9.852924 8.139652 7.309692 8.353072 39 H 13.576589 12.120269 10.213695 9.408491 10.341490 40 H 12.356083 11.481269 9.143627 8.407651 8.940232 41 H 9.922853 9.026743 6.719878 5.935843 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676602 4.973369 4.270904 2.989839 22 C 4.494086 5.664215 6.081240 5.487401 4.281285 23 C 6.429528 7.627054 8.221836 7.786357 6.640495 24 C 6.543463 7.632147 7.996566 7.391334 6.289052 25 C 7.848105 8.849332 9.095723 8.427533 7.403940 26 C 8.959137 9.998028 10.338793 9.741028 8.707596 27 C 10.183626 11.160506 11.411575 10.768222 9.791980 28 C 10.425159 11.300899 11.382485 10.643277 9.750248 29 C 9.494057 10.304617 10.271433 9.460022 8.610631 30 C 8.171570 9.038194 9.071779 8.280083 7.361720 31 C 11.783882 12.612327 12.633518 11.873565 11.033572 32 H 4.727983 4.846738 5.039860 5.007634 4.812163 33 H 4.037116 5.143735 6.065549 6.028659 5.070155 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854802 4.842465 3.900621 2.686817 37 H 7.285793 8.490896 9.164001 8.798380 7.666064 38 H 8.994931 10.102108 10.580197 10.072887 8.995706 39 H 11.058354 12.059867 12.371509 11.771273 10.783227 40 H 9.913325 10.626457 10.454266 9.577051 8.820387 41 H 7.513276 8.310574 8.230702 7.364857 6.487240 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396166 5.619776 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004963 4.716510 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455527 5.537602 4.960285 3.745630 2.413882 30 C 5.092592 4.157184 3.788732 2.470788 1.398102 31 C 8.773314 7.727947 6.606783 5.678730 4.211372 32 H 6.502420 7.732751 9.810359 9.939826 11.272997 33 H 4.633328 5.291262 6.670207 7.267163 8.716183 34 H 3.878532 4.599697 6.240135 6.583224 7.950669 35 H 6.010100 7.079270 9.170695 8.914637 9.955208 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184184 4.827426 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936744 6.178772 5.902660 4.610815 3.394535 41 H 4.465567 3.770898 4.061397 2.659498 2.142540 42 H 2.684596 3.865851 6.051878 5.870075 7.065292 43 H 2.813237 3.526824 5.232948 5.433398 6.755135 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664639 13.857840 12.840610 11.518272 33 H 9.578660 10.929151 11.474815 10.773129 9.402136 34 H 8.946364 10.225452 10.606837 9.789132 8.447537 35 H 11.194547 12.223381 12.142953 11.015378 9.868602 36 H 6.234877 7.305226 7.293866 6.206405 4.909549 37 H 2.874556 4.204856 5.250219 5.291674 4.305967 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260679 9.410603 9.524254 8.513305 7.227971 43 H 7.753567 9.007589 9.373756 8.572753 7.247283 31 32 33 34 35 31 C 0.000000 32 H 15.211652 0.000000 33 H 12.894433 4.154526 0.000000 34 H 11.991969 5.008638 3.572872 0.000000 35 H 13.351920 5.625584 7.021262 4.248734 0.000000 36 H 8.610156 6.653135 5.401914 4.511807 5.828155 37 H 6.580275 10.666581 7.292632 6.987954 10.097960 38 H 4.566924 12.444702 9.315196 8.853372 11.462928 39 H 2.665387 14.558796 11.651979 11.032022 13.184458 40 H 2.667073 13.164972 11.392952 10.308049 11.141471 41 H 4.583015 10.754232 8.960345 7.902993 9.013970 42 H 10.847433 4.578905 3.826682 4.525830 6.122993 43 H 10.749848 5.144615 2.779308 4.438660 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585788 2.201807 0.000000 39 H 8.302174 4.645021 2.446182 0.000000 40 H 6.530812 6.313315 4.946017 4.292149 0.000000 41 H 4.103892 4.788137 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426240 10.337909 8.855453 43 H 3.372047 6.051971 7.701682 9.822290 9.108601 41 42 43 41 H 0.000000 42 H 6.496008 0.000000 43 H 6.740250 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828829142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476911461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000073 -0.000040 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3050 2903. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001116 -0.000000136 -0.000000539 2 9 -0.000001814 0.000002675 0.000000604 3 9 0.000000837 -0.000000108 0.000000305 4 8 -0.000001488 0.000000036 -0.000000596 5 1 -0.000001754 0.000000664 -0.000000300 6 7 -0.000002245 -0.000000293 -0.000001306 7 7 -0.000001019 -0.000000580 -0.000000604 8 7 -0.000001184 -0.000000824 -0.000001056 9 7 0.000000676 -0.000000229 0.000000036 10 7 0.000003735 -0.000000775 0.000001013 11 6 -0.000001737 -0.000000375 -0.000000882 12 6 -0.000002369 -0.000000446 -0.000000874 13 6 -0.000000701 -0.000000872 -0.000000541 14 6 -0.000000811 -0.000000026 -0.000000210 15 6 -0.000000467 0.000000599 0.000000208 16 6 -0.000001258 0.000001413 0.000000145 17 6 -0.000001131 0.000002176 0.000000661 18 6 -0.000000325 0.000001961 0.000000913 19 6 0.000000344 0.000001403 0.000000836 20 6 0.000000358 0.000000836 0.000000531 21 6 0.000000074 -0.000000206 -0.000000279 22 6 -0.000000031 -0.000000299 -0.000000053 23 6 -0.000000471 -0.000000408 -0.000000493 24 6 0.000000357 -0.000000372 0.000000118 25 6 0.000001139 -0.000000375 0.000000158 26 6 0.000000917 -0.000000607 0.000000051 27 6 0.000001582 -0.000000637 0.000000281 28 6 0.000002508 -0.000000698 0.000000533 29 6 0.000002653 -0.000000460 0.000000826 30 6 0.000002010 -0.000000465 0.000000528 31 6 0.000003043 -0.000000620 0.000001075 32 1 -0.000001644 -0.000000221 -0.000000786 33 1 -0.000002611 -0.000000659 -0.000001336 34 1 -0.000001956 0.000001419 -0.000000040 35 1 -0.000000250 0.000002666 0.000001253 36 1 0.000000674 -0.000000156 0.000000209 37 1 -0.000000842 -0.000000426 -0.000000519 38 1 0.000000248 -0.000000658 -0.000000255 39 1 0.000001410 -0.000000786 0.000000181 40 1 0.000003342 -0.000000423 0.000001104 41 1 0.000002145 -0.000000289 0.000000703 42 1 0.000000011 -0.000001051 -0.000000559 43 1 -0.000000841 -0.000001366 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003735 RMS 0.000001152 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 0.000000042 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 25 116 DE= 1.82D-12 DEPred=-1.31D-11 R=-1.39D-01 Trust test=-1.39D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00091 0.00333 0.00511 0.00623 0.00972 Eigenvalues --- 0.01178 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01876 0.01907 0.02019 0.02107 0.02120 Eigenvalues --- 0.02136 0.02154 0.02184 0.02190 0.02227 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02381 0.02477 0.02482 0.02506 0.02706 Eigenvalues --- 0.02736 0.03765 0.04777 0.05363 0.05538 Eigenvalues --- 0.05763 0.06449 0.06564 0.07331 0.07448 Eigenvalues --- 0.07973 0.08385 0.09155 0.11944 0.12801 Eigenvalues --- 0.14335 0.15833 0.15880 0.15961 0.15997 Eigenvalues --- 0.16005 0.16009 0.16022 0.16084 0.16131 Eigenvalues --- 0.16154 0.16837 0.20098 0.21446 0.22102 Eigenvalues --- 0.22949 0.23030 0.23280 0.23718 0.23848 Eigenvalues --- 0.24038 0.24428 0.24806 0.24935 0.25004 Eigenvalues --- 0.25257 0.25750 0.25893 0.26231 0.26906 Eigenvalues --- 0.28656 0.29791 0.33042 0.34168 0.34771 Eigenvalues --- 0.34948 0.35430 0.35550 0.35785 0.35869 Eigenvalues --- 0.35893 0.35943 0.35974 0.36156 0.36356 Eigenvalues --- 0.36473 0.36583 0.37024 0.38217 0.41017 Eigenvalues --- 0.41253 0.41570 0.42687 0.42934 0.43148 Eigenvalues --- 0.43813 0.44950 0.45974 0.46337 0.46394 Eigenvalues --- 0.46787 0.47314 0.47552 0.47839 0.50071 Eigenvalues --- 0.50590 0.52254 0.52573 0.52726 0.53504 Eigenvalues --- 0.53980 0.54990 0.55099 0.57097 0.58071 Eigenvalues --- 0.61020 0.67110 1.28827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.61653102D-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= 9.12597385D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03512 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75915 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 -0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08790 0.00000 0.00000 0.00005 0.00005 -3.08785 D80 0.05476 0.00000 0.00000 0.00005 0.00005 0.05481 D81 0.06410 0.00000 0.00000 0.00005 0.00005 0.06415 D82 -3.07643 0.00000 0.00000 0.00005 0.00005 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.156880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233564 5.343779 7.762169 2 9 0 -0.194405 7.364161 1.412212 3 9 0 2.991349 10.101033 4.849274 4 8 0 2.755382 5.899211 5.089570 5 1 0 1.812182 5.708053 5.018229 6 7 0 4.877957 6.224324 1.533475 7 7 0 4.822030 8.232273 2.564657 8 7 0 4.703350 7.230561 3.463967 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131161 9.169923 15.925980 11 6 0 4.927770 7.576509 1.427354 12 6 0 4.727051 6.045531 2.830290 13 6 0 4.437387 7.514113 4.849487 14 6 0 2.941731 7.292269 5.172581 15 6 0 2.057496 8.057056 4.146132 16 6 0 1.276720 7.346041 3.235936 17 6 0 0.554451 8.056577 2.294858 18 6 0 0.537357 9.448228 2.270978 19 6 0 1.343651 10.155241 3.146609 20 6 0 2.095436 9.442818 4.036930 21 6 0 2.587086 7.820919 6.500031 22 6 0 2.230944 7.104865 7.620927 23 6 0 1.795332 5.502574 9.373655 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323853 11.084019 26 6 0 1.083425 6.438394 12.146904 27 6 0 0.720712 6.909107 13.395002 28 6 0 0.549312 8.281625 13.593530 29 6 0 0.744338 9.176109 12.536719 30 6 0 1.106475 8.695386 11.293529 31 6 0 0.173855 8.771803 14.881152 32 1 0 5.052085 8.090970 0.489010 33 1 0 4.635058 5.108503 3.351014 34 1 0 1.258574 6.267413 3.203865 35 1 0 -0.148958 9.934304 1.583834 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646552 4.628500 9.985832 38 1 0 1.216378 5.374988 12.012076 39 1 0 0.571122 6.221922 14.214384 40 1 0 0.610992 10.236045 12.695246 41 1 0 1.258884 9.376324 10.469657 42 1 0 4.715616 8.544806 5.032927 43 1 0 5.023326 6.850328 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200268 5.438997 4.154135 4.670013 7 N 6.485190 5.219806 3.473203 4.011160 4.631511 8 N 5.304180 5.311831 3.617961 2.865251 3.618372 9 N 2.598219 7.655191 4.714029 4.189964 4.253677 10 N 9.320896 14.625807 11.546014 11.681501 11.607763 11 C 7.236968 5.126597 4.672525 4.576508 5.108072 12 C 5.570760 5.288710 4.851398 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479172 17 C 6.330101 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812637 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694516 22 C 1.766743 6.670659 4.151783 2.852438 2.983368 23 C 1.677543 8.414816 6.560969 4.408220 4.360303 24 C 2.557208 8.556309 6.030202 4.879667 4.868674 25 C 3.983338 9.783443 7.036878 6.335878 6.299931 26 C 4.663357 10.850046 8.385135 7.272696 7.202950 27 C 6.038856 12.026295 9.400726 8.610457 8.532536 28 C 6.743324 12.238438 9.259363 9.102746 9.041786 29 C 6.300862 11.310130 8.062341 8.381073 8.348376 30 C 4.997409 10.055092 6.859812 7.001899 6.985812 31 C 8.165394 13.547303 10.504461 10.525737 10.456956 32 H 8.269822 5.376450 5.224834 5.589616 6.057152 33 H 5.028004 5.671918 5.465521 2.679735 3.332821 34 H 4.752035 2.554217 4.517358 2.435547 1.977696 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178262 3.367578 3.651475 37 H 2.408502 9.185854 7.625046 5.178570 5.086250 38 H 4.370052 10.876775 8.763091 7.110867 7.027077 39 H 6.720560 12.875804 10.421626 9.388150 9.293737 40 H 7.134582 11.670614 8.200220 9.014036 8.993451 41 H 4.953979 9.391387 5.925820 6.578386 6.593968 42 H 4.884252 6.213840 2.329951 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033018 16 C 4.138301 3.715542 3.436151 5.578207 12.897515 17 C 4.757054 4.279708 4.388905 6.619117 13.693688 18 C 5.456948 4.463544 4.867933 6.859408 13.674189 19 C 5.526810 4.016914 4.465652 6.151649 12.901869 20 C 4.936437 3.326759 3.467504 5.038745 12.098831 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273383 10.441007 9.440592 3.704971 4.818495 27 C 12.587591 11.656241 10.704681 4.844014 3.498975 28 C 12.977465 11.827705 10.998583 5.044046 2.586975 29 C 12.119043 10.814824 10.088298 4.204654 3.500518 30 C 10.751226 9.498054 8.739866 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047838 34 H 3.986476 4.119161 3.586334 5.784297 13.122809 35 H 6.247908 5.345058 5.864300 7.791813 14.362511 36 H 6.181413 4.673201 4.143822 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685711 38 H 11.132368 10.508023 9.416597 4.059976 5.615696 39 H 13.392322 12.562957 11.561321 5.803264 3.480441 40 H 12.605000 11.152435 10.535505 4.841791 3.482103 41 H 10.143379 8.746079 8.096194 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662787 4.679486 3.816354 2.384609 18 C 4.846728 5.426298 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190648 5.612027 4.708107 5.824183 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444782 10.011476 8.102994 7.267984 8.220781 27 C 12.703124 11.331799 9.338390 8.525723 9.415221 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978222 10.948849 8.688750 7.912517 8.566132 30 C 10.639341 9.578973 7.349561 6.542393 7.238590 31 C 14.318977 13.167667 10.972411 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495586 3.790407 2.785532 2.174619 35 H 5.599719 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519015 5.651596 6.784244 38 H 11.430549 9.852901 8.139621 7.309686 8.353086 39 H 13.576576 12.120250 10.213670 9.408488 10.341505 40 H 12.356096 11.481277 9.143640 8.407655 8.940231 41 H 9.922868 9.026755 6.719898 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270905 2.989840 22 C 4.494091 5.664220 6.081245 5.487404 4.281287 23 C 6.429536 7.627063 8.221844 7.786361 6.640498 24 C 6.543472 7.632158 7.996575 7.391340 6.289056 25 C 7.848115 8.849345 9.095734 8.427541 7.403944 26 C 8.959159 9.998056 10.338820 9.741045 8.707606 27 C 10.183648 11.160534 11.411602 10.768240 9.791990 28 C 10.425171 11.300914 11.382499 10.643288 9.750255 29 C 9.494058 10.304616 10.271432 9.460023 8.610633 30 C 8.171568 9.038190 9.071774 8.280080 7.361720 31 C 11.783895 12.612343 12.633534 11.873577 11.033580 32 H 4.727992 4.846750 5.039874 5.007647 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285801 8.490905 9.164009 8.798385 7.666067 38 H 8.994961 10.102148 10.580234 10.072910 8.995717 39 H 11.058383 12.059906 12.371545 11.771297 10.783240 40 H 9.913318 10.626446 10.454255 9.577045 8.820387 41 H 7.513261 8.310553 8.230681 7.364844 6.487235 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272997 33 H 4.633324 5.291256 6.670199 7.267155 8.716175 34 H 3.878535 4.599702 6.240144 6.583233 7.950679 35 H 6.010102 7.079276 9.170703 8.914647 9.955221 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184178 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770901 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232938 5.433388 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425287 13.664634 13.857842 12.840619 11.518280 33 H 9.578642 10.929135 11.474806 10.773129 9.402137 34 H 8.946387 10.225475 10.606849 9.789132 8.447535 35 H 11.194578 12.223413 12.142970 11.015376 9.868597 36 H 6.234874 7.305223 7.293867 6.206409 4.909553 37 H 2.874554 4.204854 5.250214 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260656 9.410583 9.524247 8.513312 7.227981 43 H 7.753537 9.007562 9.373744 8.572758 7.247290 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008645 3.572865 0.000000 35 H 13.351939 5.625599 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511809 5.828155 37 H 6.580271 10.666582 7.292625 6.987963 10.097969 38 H 4.566925 12.444688 9.315170 8.853405 11.462972 39 H 2.665387 14.558786 11.651957 11.032052 13.184501 40 H 2.667073 13.164986 11.392958 10.308041 11.141456 41 H 4.583015 10.754247 8.960354 7.902978 9.013945 42 H 10.847427 4.578904 3.826683 4.525829 6.122991 43 H 10.749837 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530819 6.313309 4.946017 4.292149 0.000000 41 H 4.103901 4.788133 4.288538 4.944315 2.472272 42 H 2.671265 7.020532 8.426205 10.337881 8.855471 43 H 3.372047 6.051963 7.701635 9.822253 9.108617 41 42 43 41 H 0.000000 42 H 6.496034 0.000000 43 H 6.740276 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825822575 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473904968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2706 1716. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2673 236. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001081 -0.000000267 -0.000000553 2 9 -0.000001813 0.000002711 0.000000669 3 9 0.000000872 0.000000002 0.000000336 4 8 -0.000001597 0.000000071 -0.000000573 5 1 -0.000001681 0.000000657 -0.000000344 6 7 -0.000002495 -0.000000368 -0.000001127 7 7 -0.000000930 -0.000000567 -0.000000676 8 7 -0.000001279 -0.000000687 -0.000000825 9 7 0.000000630 -0.000000303 0.000000124 10 7 0.000003689 -0.000000755 0.000001079 11 6 -0.000001667 -0.000000344 -0.000000841 12 6 -0.000002130 -0.000000593 -0.000001190 13 6 -0.000000674 -0.000000870 -0.000000736 14 6 -0.000000671 -0.000000059 -0.000000318 15 6 -0.000000572 0.000000749 0.000000152 16 6 -0.000001268 0.000001399 0.000000226 17 6 -0.000001139 0.000001999 0.000000582 18 6 -0.000000302 0.000002088 0.000000929 19 6 0.000000418 0.000001417 0.000000885 20 6 0.000000215 0.000000692 0.000000453 21 6 -0.000000006 -0.000000142 -0.000000044 22 6 -0.000000087 -0.000000189 -0.000000144 23 6 -0.000000482 -0.000000342 -0.000000367 24 6 0.000000432 -0.000000365 -0.000000033 25 6 0.000001107 -0.000000470 0.000000212 26 6 0.000000905 -0.000000582 0.000000040 27 6 0.000001567 -0.000000693 0.000000277 28 6 0.000002451 -0.000000604 0.000000655 29 6 0.000002676 -0.000000471 0.000000791 30 6 0.000002007 -0.000000412 0.000000594 31 6 0.000003147 -0.000000694 0.000000889 32 1 -0.000001662 -0.000000210 -0.000000760 33 1 -0.000002562 -0.000000632 -0.000001339 34 1 -0.000001918 0.000001414 -0.000000036 35 1 -0.000000228 0.000002639 0.000001256 36 1 0.000000700 -0.000000201 0.000000170 37 1 -0.000000829 -0.000000417 -0.000000556 38 1 0.000000220 -0.000000628 -0.000000223 39 1 0.000001406 -0.000000770 0.000000164 40 1 0.000003352 -0.000000440 0.000001104 41 1 0.000002161 -0.000000299 0.000000700 42 1 0.000000003 -0.000001092 -0.000000553 43 1 -0.000000885 -0.000001374 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001150 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 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 25 117 DE= -1.86D-11 DEPred=-6.16D-12 R= 3.03D+00 Trust test= 3.03D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00091 0.00344 0.00509 0.00623 0.00964 Eigenvalues --- 0.01179 0.01334 0.01533 0.01631 0.01844 Eigenvalues --- 0.01877 0.01910 0.02017 0.02108 0.02120 Eigenvalues --- 0.02136 0.02156 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02301 Eigenvalues --- 0.02383 0.02477 0.02482 0.02506 0.02717 Eigenvalues --- 0.02743 0.03768 0.04770 0.05354 0.05539 Eigenvalues --- 0.05752 0.06451 0.06564 0.07323 0.07433 Eigenvalues --- 0.07970 0.08385 0.09156 0.11936 0.12802 Eigenvalues --- 0.14335 0.15822 0.15884 0.15963 0.15997 Eigenvalues --- 0.16005 0.16009 0.16022 0.16083 0.16131 Eigenvalues --- 0.16154 0.16828 0.20110 0.21467 0.22103 Eigenvalues --- 0.22954 0.23027 0.23280 0.23718 0.23853 Eigenvalues --- 0.24034 0.24427 0.24800 0.24938 0.25005 Eigenvalues --- 0.25256 0.25759 0.25892 0.26235 0.26907 Eigenvalues --- 0.28654 0.29801 0.33044 0.34171 0.34770 Eigenvalues --- 0.34949 0.35427 0.35545 0.35786 0.35870 Eigenvalues --- 0.35893 0.35943 0.35973 0.36156 0.36356 Eigenvalues --- 0.36472 0.36584 0.37018 0.38158 0.41012 Eigenvalues --- 0.41267 0.41576 0.42676 0.42934 0.43146 Eigenvalues --- 0.43824 0.44950 0.45968 0.46336 0.46399 Eigenvalues --- 0.46787 0.47311 0.47549 0.47830 0.50073 Eigenvalues --- 0.50589 0.52257 0.52560 0.52720 0.53503 Eigenvalues --- 0.53957 0.54985 0.55082 0.57100 0.58090 Eigenvalues --- 0.61026 0.67108 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=-2.65446799D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.11626314D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00004 -0.00004 -3.08789 D80 0.05481 -0.00000 0.00000 -0.00004 -0.00004 0.05477 D81 0.06415 -0.00000 0.00000 -0.00004 -0.00004 0.06410 D82 -3.07638 -0.00000 0.00000 -0.00004 -0.00004 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.619622D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233582 5.343779 7.762172 2 9 0 -0.194414 7.364142 1.412228 3 9 0 2.991343 10.101034 4.849271 4 8 0 2.755397 5.899211 5.089573 5 1 0 1.812198 5.708048 5.018233 6 7 0 4.877954 6.224334 1.533469 7 7 0 4.822020 8.232282 2.564650 8 7 0 4.703352 7.230570 3.463961 9 7 0 1.900430 7.716657 8.766761 10 7 0 -0.131177 9.169927 15.925973 11 6 0 4.927758 7.576518 1.427347 12 6 0 4.727058 6.045540 2.830284 13 6 0 4.437393 7.514122 4.849482 14 6 0 2.941740 7.292270 5.172582 15 6 0 2.057497 8.057052 4.146136 16 6 0 1.276719 7.346032 3.235945 17 6 0 0.554443 8.056563 2.294869 18 6 0 0.537342 9.448214 2.270987 19 6 0 1.343637 10.155231 3.146613 20 6 0 2.095429 9.442813 4.036932 21 6 0 2.587095 7.820919 6.500032 22 6 0 2.230954 7.104865 7.620929 23 6 0 1.795346 5.502574 9.373658 24 6 0 1.660195 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083380 6.438391 12.146892 27 6 0 0.720663 6.909105 13.394989 28 6 0 0.549305 8.281627 13.593527 29 6 0 0.744378 9.176114 12.536726 30 6 0 1.106520 8.695389 11.293538 31 6 0 0.173844 8.771805 14.881147 32 1 0 5.052063 8.090980 0.489002 33 1 0 4.635076 5.108512 3.351010 34 1 0 1.258579 6.267403 3.203876 35 1 0 -0.148978 9.934285 1.583846 36 1 0 2.595201 8.894972 6.619389 37 1 0 1.646572 4.628498 9.985834 38 1 0 1.216296 5.374982 12.012057 39 1 0 0.571034 6.221918 14.214362 40 1 0 0.611066 10.236053 12.695261 41 1 0 1.258964 9.376330 10.469675 42 1 0 4.715618 8.544816 5.032921 43 1 0 5.023338 6.850339 5.481701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446618 4.551622 0.965017 0.000000 6 N 6.823842 5.200267 5.438994 4.154134 4.670010 7 N 6.485191 5.219804 3.473198 4.011159 4.631508 8 N 5.304184 5.311833 3.617959 2.865251 3.618371 9 N 2.598218 7.655182 4.714030 4.189964 4.253676 10 N 9.320897 14.625788 11.546013 11.681501 11.607760 11 C 7.236969 5.126595 4.672520 4.576506 5.108068 12 C 5.570764 5.288712 4.851397 3.002206 3.660250 13 C 4.248639 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479170 17 C 6.330096 1.348810 4.079622 4.160378 3.809749 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816459 2.843828 2.389704 2.694516 22 C 1.766743 6.670652 4.151784 2.852438 2.983367 23 C 1.677543 8.414805 6.560970 4.408220 4.360301 24 C 2.557209 8.556297 6.030204 4.879667 4.868672 25 C 3.983338 9.783429 7.036879 6.335878 6.299929 26 C 4.663358 10.850013 8.385139 7.272696 7.202940 27 C 6.038857 12.026262 9.400728 8.610457 8.532527 28 C 6.743325 12.238421 9.259363 9.102746 9.041784 29 C 6.300863 11.310130 8.062338 8.381073 8.348380 30 C 4.997409 10.055095 6.859809 7.001899 6.985817 31 C 8.165395 13.547284 10.504460 10.525737 10.456954 32 H 8.269822 5.376445 5.224828 5.589614 6.057147 33 H 5.028009 5.671923 5.465522 2.679738 3.332824 34 H 4.752029 2.554217 4.517359 2.435547 1.977692 35 H 8.057360 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408502 9.185843 7.625047 5.178569 5.086248 38 H 4.370053 10.876729 8.763097 7.110867 7.027062 39 H 6.720561 12.875761 10.421629 9.388149 9.293725 40 H 7.134582 11.670626 8.200214 9.014036 8.993459 41 H 4.953980 9.391409 5.925814 6.578386 6.593980 42 H 4.884255 6.213842 2.329951 3.293160 4.059226 43 H 3.905510 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017670 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784115 14.312977 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259092 3.189733 2.854643 4.635808 12.033011 16 C 4.138300 3.715540 3.436152 5.578200 12.897503 17 C 4.757052 4.279705 4.388906 6.619109 13.693672 18 C 5.456945 4.463540 4.867933 6.859401 13.674173 19 C 5.526807 4.016910 4.465651 6.151644 12.901858 20 C 4.936434 3.326755 3.467503 5.038742 12.098824 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935657 6.809331 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273392 10.441017 9.440606 3.704972 4.818494 27 C 12.587599 11.656251 10.704694 4.844015 3.498975 28 C 12.977467 11.827707 10.998588 5.044045 2.586975 29 C 12.119040 10.814818 10.088294 4.204652 3.500519 30 C 10.751222 9.498047 8.739861 2.823616 4.818354 31 C 14.379804 13.175459 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603868 14.047845 34 H 3.986476 4.119160 3.586335 5.784290 13.122798 35 H 6.247905 5.345055 5.864300 7.791805 14.362492 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188634 8.839950 7.658297 3.329761 7.685715 38 H 11.132383 10.508041 9.416619 4.059979 5.615695 39 H 13.392334 12.562971 11.561338 5.803265 3.480441 40 H 12.604992 11.152422 10.535494 4.841789 3.482104 41 H 10.143370 8.746064 8.096179 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000195 3.234113 2.078038 4.614616 11.875703 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982603 3.592242 2.540350 1.555753 0.000000 16 C 4.080960 3.709539 3.552692 2.554554 1.394135 17 C 4.484297 4.662789 4.679486 3.816354 2.384609 18 C 4.846723 5.426299 5.059619 4.341483 2.786105 19 C 4.738308 5.332651 4.409824 3.854222 2.431254 20 C 4.279612 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771680 5.504814 3.566059 2.556314 3.607067 23 C 8.789602 7.190652 5.612032 4.708107 5.824180 24 C 8.969955 7.610526 5.671271 4.773333 5.745738 25 C 10.326186 9.035971 6.991597 6.140968 7.019842 26 C 11.444790 10.011488 8.103011 7.267986 8.220770 27 C 12.703131 11.331811 9.338405 8.525725 9.415211 28 C 12.949284 11.760148 9.600240 8.809931 9.569654 29 C 11.978216 10.948846 8.688745 7.912515 8.566130 30 C 10.639335 9.578970 7.349555 6.542391 7.238590 31 C 14.318978 13.167671 10.972416 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198781 4.726860 33 H 3.142801 1.075935 2.841031 3.309730 3.996252 34 H 4.281672 3.495589 3.790407 2.785532 2.174619 35 H 5.599714 6.360163 6.128325 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918288 6.519019 5.651596 6.784240 38 H 11.430564 9.852921 8.139648 7.309691 8.353073 39 H 13.576587 12.120266 10.213691 9.408490 10.341492 40 H 12.356085 11.481270 9.143628 8.407652 8.940232 41 H 9.922855 9.026745 6.719881 5.935843 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494086 5.664215 6.081240 5.487400 4.281285 23 C 6.429528 7.627054 8.221836 7.786356 6.640495 24 C 6.543464 7.632148 7.996566 7.391334 6.289052 25 C 7.848106 8.849333 9.095723 8.427533 7.403940 26 C 8.959139 9.998030 10.338795 9.741029 8.707597 27 C 10.183628 11.160508 11.411577 10.768223 9.791981 28 C 10.425161 11.300900 11.382485 10.643277 9.750249 29 C 9.494057 10.304616 10.271431 9.460021 8.610631 30 C 8.171569 9.038193 9.071777 8.280081 7.361719 31 C 11.783883 12.612328 12.633519 11.873566 11.033573 32 H 4.727987 4.846744 5.039867 5.007640 4.812166 33 H 4.037115 5.143734 6.065549 6.028659 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285794 8.490896 9.164001 8.798380 7.666064 38 H 8.994934 10.102112 10.580201 10.072889 8.995707 39 H 11.058357 12.059872 12.371512 11.771275 10.783228 40 H 9.913324 10.626455 10.454263 9.577049 8.820387 41 H 7.513273 8.310571 8.230698 7.364855 6.487239 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678730 4.211372 32 H 6.502421 7.732752 9.810360 9.939827 11.272997 33 H 4.633327 5.291260 6.670205 7.267161 8.716182 34 H 3.878533 4.599697 6.240136 6.583225 7.950670 35 H 6.010100 7.079270 9.170694 8.914637 9.955208 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827425 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051877 5.870074 7.065290 43 H 2.813237 3.526823 5.232946 5.433397 6.755133 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664639 13.857841 12.840612 11.518273 33 H 9.578657 10.929148 11.474813 10.773128 9.402136 34 H 8.946367 10.225455 10.606838 9.789132 8.447537 35 H 11.194549 12.223383 12.142953 11.015375 9.868600 36 H 6.234876 7.305225 7.293866 6.206405 4.909550 37 H 2.874555 4.204856 5.250218 5.291674 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260675 9.410600 9.524253 8.513305 7.227972 43 H 7.753563 9.007585 9.373754 8.572753 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894432 4.154526 0.000000 34 H 11.991970 5.008642 3.572871 0.000000 35 H 13.351921 5.625591 7.021262 4.248734 0.000000 36 H 8.610156 6.653136 5.401913 4.511808 5.828154 37 H 6.580274 10.666582 7.292631 6.987955 10.097959 38 H 4.566924 12.444700 9.315192 8.853376 11.462932 39 H 2.665387 14.558795 11.651975 11.032026 13.184461 40 H 2.667073 13.164975 11.392953 10.308048 11.141467 41 H 4.583015 10.754234 8.960346 7.902991 9.013965 42 H 10.847432 4.578905 3.826682 4.525830 6.122993 43 H 10.749847 5.144615 2.779309 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103893 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426235 10.337905 8.855455 43 H 3.372047 6.051970 7.701675 9.822285 9.108603 41 42 43 41 H 0.000000 42 H 6.496011 0.000000 43 H 6.740254 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828101256 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476183609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2002 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2459 1714. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001088 -0.000000199 -0.000000565 2 9 -0.000001810 0.000002702 0.000000647 3 9 0.000000822 -0.000000084 0.000000293 4 8 -0.000001519 0.000000061 -0.000000589 5 1 -0.000001732 0.000000663 -0.000000317 6 7 -0.000002349 -0.000000329 -0.000001218 7 7 -0.000000978 -0.000000557 -0.000000636 8 7 -0.000001220 -0.000000762 -0.000000948 9 7 0.000000662 -0.000000249 0.000000081 10 7 0.000003714 -0.000000762 0.000001058 11 6 -0.000001711 -0.000000375 -0.000000855 12 6 -0.000002273 -0.000000519 -0.000001032 13 6 -0.000000682 -0.000000869 -0.000000632 14 6 -0.000000762 -0.000000065 -0.000000266 15 6 -0.000000540 0.000000706 0.000000141 16 6 -0.000001268 0.000001406 0.000000179 17 6 -0.000001119 0.000002119 0.000000633 18 6 -0.000000308 0.000002027 0.000000933 19 6 0.000000370 0.000001317 0.000000851 20 6 0.000000326 0.000000817 0.000000522 21 6 0.000000050 -0.000000177 -0.000000169 22 6 -0.000000056 -0.000000250 -0.000000103 23 6 -0.000000504 -0.000000384 -0.000000411 24 6 0.000000395 -0.000000376 0.000000044 25 6 0.000001130 -0.000000423 0.000000183 26 6 0.000000914 -0.000000590 0.000000069 27 6 0.000001580 -0.000000638 0.000000283 28 6 0.000002475 -0.000000642 0.000000610 29 6 0.000002649 -0.000000485 0.000000834 30 6 0.000001992 -0.000000424 0.000000569 31 6 0.000003107 -0.000000677 0.000000922 32 1 -0.000001650 -0.000000217 -0.000000771 33 1 -0.000002589 -0.000000648 -0.000001341 34 1 -0.000001935 0.000001413 -0.000000041 35 1 -0.000000229 0.000002655 0.000001257 36 1 0.000000683 -0.000000165 0.000000191 37 1 -0.000000838 -0.000000425 -0.000000527 38 1 0.000000246 -0.000000654 -0.000000244 39 1 0.000001416 -0.000000777 0.000000169 40 1 0.000003343 -0.000000436 0.000001098 41 1 0.000002147 -0.000000294 0.000000696 42 1 0.000000000 -0.000001063 -0.000000554 43 1 -0.000000860 -0.000001373 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003714 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000023 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 25 118 DE= -1.36D-12 DEPred=-3.62D-12 R= 3.77D-01 Trust test= 3.77D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00097 0.00343 0.00513 0.00621 0.00960 Eigenvalues --- 0.01179 0.01335 0.01531 0.01631 0.01844 Eigenvalues --- 0.01872 0.01905 0.02020 0.02107 0.02120 Eigenvalues --- 0.02136 0.02152 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02302 Eigenvalues --- 0.02381 0.02477 0.02482 0.02506 0.02706 Eigenvalues --- 0.02734 0.03768 0.04763 0.05363 0.05533 Eigenvalues --- 0.05741 0.06456 0.06564 0.07327 0.07439 Eigenvalues --- 0.07972 0.08385 0.09150 0.11946 0.12802 Eigenvalues --- 0.14290 0.15825 0.15881 0.15961 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16128 Eigenvalues --- 0.16154 0.16826 0.20110 0.21426 0.22097 Eigenvalues --- 0.22945 0.23027 0.23277 0.23721 0.23850 Eigenvalues --- 0.24035 0.24415 0.24804 0.24936 0.25004 Eigenvalues --- 0.25259 0.25747 0.25893 0.26234 0.26907 Eigenvalues --- 0.28653 0.29792 0.33039 0.34182 0.34763 Eigenvalues --- 0.34950 0.35434 0.35546 0.35786 0.35870 Eigenvalues --- 0.35894 0.35943 0.35973 0.36156 0.36356 Eigenvalues --- 0.36474 0.36585 0.37022 0.38188 0.41013 Eigenvalues --- 0.41265 0.41556 0.42688 0.42934 0.43147 Eigenvalues --- 0.43794 0.44953 0.45970 0.46341 0.46398 Eigenvalues --- 0.46786 0.47307 0.47552 0.47836 0.50066 Eigenvalues --- 0.50586 0.52272 0.52580 0.52716 0.53507 Eigenvalues --- 0.53961 0.55004 0.55088 0.57098 0.58086 Eigenvalues --- 0.61024 0.67076 1.28831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-7.48376755D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.74004697D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 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1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08789 0.00000 0.00000 0.00005 0.00005 -3.08784 D80 0.05477 0.00000 0.00000 0.00005 0.00005 0.05482 D81 0.06410 0.00000 0.00000 0.00006 0.00006 0.06416 D82 -3.07642 0.00000 0.00000 0.00005 0.00005 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.615879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233560 5.343779 7.762168 2 9 0 -0.194403 7.364166 1.412210 3 9 0 2.991352 10.101033 4.849275 4 8 0 2.755378 5.899210 5.089570 5 1 0 1.812178 5.708054 5.018228 6 7 0 4.877956 6.224322 1.533476 7 7 0 4.822032 8.232270 2.564658 8 7 0 4.703350 7.230558 3.463967 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131159 9.169923 15.925981 11 6 0 4.927771 7.576506 1.427355 12 6 0 4.727049 6.045528 2.830290 13 6 0 4.437386 7.514111 4.849488 14 6 0 2.941730 7.292269 5.172580 15 6 0 2.057497 8.057058 4.146131 16 6 0 1.276720 7.346044 3.235935 17 6 0 0.554453 8.056581 2.294857 18 6 0 0.537361 9.448232 2.270977 19 6 0 1.343656 10.155243 3.146609 20 6 0 2.095439 9.442819 4.036930 21 6 0 2.587085 7.820918 6.500031 22 6 0 2.230942 7.104865 7.620927 23 6 0 1.795329 5.502574 9.373655 24 6 0 1.660187 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084019 26 6 0 1.083438 6.438395 12.146907 27 6 0 0.720725 6.909108 13.395006 28 6 0 0.549312 8.281624 13.593531 29 6 0 0.744326 9.176108 12.536716 30 6 0 1.106463 8.695384 11.293526 31 6 0 0.173857 8.771802 14.881153 32 1 0 5.052087 8.090967 0.489011 33 1 0 4.635054 5.108500 3.351014 34 1 0 1.258573 6.267415 3.203864 35 1 0 -0.148951 9.934309 1.583832 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646547 4.628500 9.985831 38 1 0 1.216401 5.374990 12.012082 39 1 0 0.571144 6.221924 14.214390 40 1 0 0.610970 10.236043 12.695242 41 1 0 1.258861 9.376322 10.469652 42 1 0 4.715617 8.544803 5.032928 43 1 0 5.023324 6.850325 5.481709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200267 5.438997 4.154135 4.670013 7 N 6.485190 5.219805 3.473203 4.011160 4.631511 8 N 5.304180 5.311831 3.617961 2.865251 3.618372 9 N 2.598219 7.655192 4.714029 4.189964 4.253678 10 N 9.320896 14.625809 11.546015 11.681501 11.607763 11 C 7.236967 5.126596 4.672525 4.576508 5.108072 12 C 5.570759 5.288709 4.851398 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479173 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062352 2.369872 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843826 2.389704 2.694516 22 C 1.766743 6.670660 4.151783 2.852438 2.983368 23 C 1.677543 8.414818 6.560968 4.408220 4.360304 24 C 2.557208 8.556311 6.030202 4.879667 4.868674 25 C 3.983337 9.783446 7.036878 6.335878 6.299931 26 C 4.663357 10.850053 8.385135 7.272696 7.202952 27 C 6.038856 12.026302 9.400726 8.610457 8.532538 28 C 6.743324 12.238440 9.259364 9.102746 9.041787 29 C 6.300862 11.310127 8.062342 8.381072 8.348375 30 C 4.997409 10.055088 6.859812 7.001899 6.985810 31 C 8.165394 13.547305 10.504462 10.525737 10.456956 32 H 8.269822 5.376448 5.224834 5.589616 6.057152 33 H 5.028003 5.671917 5.465522 2.679735 3.332822 34 H 4.752036 2.554217 4.517358 2.435547 1.977696 35 H 8.057367 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178262 3.367578 3.651475 37 H 2.408503 9.185856 7.625046 5.178570 5.086251 38 H 4.370052 10.876786 8.763089 7.110867 7.027081 39 H 6.720560 12.875814 10.421625 9.388150 9.293741 40 H 7.134581 11.670608 8.200222 9.014036 8.993448 41 H 4.953979 9.391379 5.925822 6.578385 6.593965 42 H 4.884251 6.213840 2.329951 3.293160 4.059226 43 H 3.905503 6.636982 3.885356 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671427 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033019 16 C 4.138300 3.715542 3.436150 5.578208 12.897516 17 C 4.757053 4.279707 4.388904 6.619119 13.693690 18 C 5.456947 4.463543 4.867932 6.859410 13.674192 19 C 5.526809 4.016913 4.465651 6.151650 12.901872 20 C 4.936437 3.326759 3.467504 5.038746 12.098832 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752017 24 C 8.845344 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273381 10.441005 9.440589 3.704971 4.818495 27 C 12.587589 11.656239 10.704679 4.844014 3.498975 28 C 12.977464 11.827705 10.998583 5.044046 2.586975 29 C 12.119044 10.814826 10.088300 4.204654 3.500518 30 C 10.751228 9.498056 8.739868 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603863 14.047838 34 H 3.986476 4.119160 3.586333 5.784298 13.122811 35 H 6.247907 5.345057 5.864299 7.791815 14.362515 36 H 6.181413 4.673201 4.143822 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685710 38 H 11.132364 10.508018 9.416592 4.059976 5.615696 39 H 13.392319 12.562953 11.561317 5.803264 3.480441 40 H 12.605003 11.152438 10.535508 4.841792 3.482103 41 H 10.143382 8.746083 8.096198 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614608 11.875692 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709536 3.552691 2.554554 1.394135 17 C 4.484300 4.662787 4.679485 3.816354 2.384609 18 C 4.846726 5.426298 5.059618 4.341483 2.786106 19 C 4.738312 5.332651 4.409823 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604177 2.498406 1.472198 2.424267 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969953 7.610521 5.671265 4.773333 5.745743 25 C 10.326184 9.035966 6.991590 6.140968 7.019848 26 C 11.444780 10.011473 8.102991 7.267983 8.220783 27 C 12.703122 11.331797 9.338387 8.525723 9.415223 28 C 12.949282 11.760143 9.600234 8.809931 9.569661 29 C 11.978223 10.948850 8.688752 7.912517 8.566131 30 C 10.639343 9.578974 7.349564 6.542394 7.238590 31 C 14.318977 13.167666 10.972410 10.203261 10.922438 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495585 3.790406 2.785532 2.174619 35 H 5.599717 6.360161 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903960 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651597 6.784245 38 H 11.430546 9.852897 8.139615 7.309685 8.353090 39 H 13.576573 12.120247 10.213665 9.408487 10.341508 40 H 12.356098 11.481280 9.143644 8.407656 8.940229 41 H 9.922871 9.026758 6.719903 5.935848 6.508855 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494092 5.664221 6.081246 5.487404 4.281287 23 C 6.429537 7.627064 8.221845 7.786363 6.640499 24 C 6.543473 7.632159 7.996577 7.391341 6.289056 25 C 7.848116 8.849346 9.095737 8.427542 7.403945 26 C 8.959163 9.998062 10.338826 9.741049 8.707608 27 C 10.183652 11.160540 11.411608 10.768244 9.791992 28 C 10.425173 11.300916 11.382502 10.643290 9.750256 29 C 9.494056 10.304614 10.271431 9.460022 8.610633 30 C 8.171566 9.038188 9.071773 8.280079 7.361720 31 C 11.783896 12.612345 12.633536 11.873579 11.033581 32 H 4.727991 4.846749 5.039873 5.007646 4.812172 33 H 4.037110 5.143730 6.065545 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285803 8.490907 9.164011 8.798386 7.666068 38 H 8.994968 10.102157 10.580242 10.072916 8.995720 39 H 11.058389 12.059914 12.371553 11.771302 10.783243 40 H 9.913314 10.626441 10.454251 9.577043 8.820386 41 H 7.513256 8.310547 8.230675 7.364840 6.487233 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004959 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939826 11.272997 33 H 4.633324 5.291256 6.670198 7.267154 8.716174 34 H 3.878535 4.599703 6.240145 6.583235 7.950680 35 H 6.010102 7.079277 9.170706 8.914650 9.955224 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704206 2.736313 2.159458 39 H 8.132167 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870067 7.065283 43 H 2.813235 3.526817 5.232937 5.433386 6.755122 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425285 13.664633 13.857841 12.840620 11.518282 33 H 9.578640 10.929132 11.474806 10.773130 9.402138 34 H 8.946392 10.225479 10.606850 9.789130 8.447533 35 H 11.194586 12.223420 12.142973 11.015375 9.868595 36 H 6.234873 7.305223 7.293867 6.206410 4.909554 37 H 2.874554 4.204853 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260652 9.410579 9.524247 8.513315 7.227984 43 H 7.753532 9.007557 9.373743 8.572760 7.247294 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991983 5.008645 3.572865 0.000000 35 H 13.351943 5.625597 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511809 5.828156 37 H 6.580270 10.666582 7.292625 6.987964 10.097971 38 H 4.566925 12.444685 9.315166 8.853412 11.462983 39 H 2.665387 14.558784 11.651953 11.032058 13.184511 40 H 2.667073 13.164989 11.392960 10.308038 11.141452 41 H 4.583015 10.754250 8.960357 7.902973 9.013938 42 H 10.847426 4.578904 3.826683 4.525829 6.122991 43 H 10.749835 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201810 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103903 4.788132 4.288538 4.944315 2.472272 42 H 2.671265 7.020532 8.426198 10.337875 8.855476 43 H 3.372047 6.051962 7.701626 9.822245 9.108623 41 42 43 41 H 0.000000 42 H 6.496041 0.000000 43 H 6.740283 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825669166 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473751553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000050 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2053 1759. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1690 218. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001098 -0.000000266 -0.000000520 2 9 -0.000001809 0.000002707 0.000000666 3 9 0.000000905 0.000000020 0.000000363 4 8 -0.000001599 0.000000056 -0.000000573 5 1 -0.000001682 0.000000654 -0.000000343 6 7 -0.000002473 -0.000000357 -0.000001144 7 7 -0.000000946 -0.000000590 -0.000000680 8 7 -0.000001268 -0.000000702 -0.000000830 9 7 0.000000633 -0.000000300 0.000000097 10 7 0.000003693 -0.000000754 0.000001077 11 6 -0.000001666 -0.000000333 -0.000000857 12 6 -0.000002155 -0.000000569 -0.000001167 13 6 -0.000000696 -0.000000883 -0.000000720 14 6 -0.000000667 -0.000000002 -0.000000331 15 6 -0.000000542 0.000000669 0.000000184 16 6 -0.000001257 0.000001417 0.000000224 17 6 -0.000001151 0.000002029 0.000000570 18 6 -0.000000296 0.000002066 0.000000941 19 6 0.000000392 0.000001452 0.000000860 20 6 0.000000187 0.000000675 0.000000426 21 6 -0.000000006 -0.000000158 -0.000000065 22 6 -0.000000084 -0.000000188 -0.000000111 23 6 -0.000000465 -0.000000340 -0.000000411 24 6 0.000000423 -0.000000373 -0.000000013 25 6 0.000001108 -0.000000459 0.000000210 26 6 0.000000910 -0.000000594 0.000000022 27 6 0.000001559 -0.000000679 0.000000293 28 6 0.000002452 -0.000000614 0.000000664 29 6 0.000002678 -0.000000460 0.000000799 30 6 0.000002017 -0.000000420 0.000000576 31 6 0.000003140 -0.000000696 0.000000896 32 1 -0.000001661 -0.000000211 -0.000000764 33 1 -0.000002566 -0.000000634 -0.000001332 34 1 -0.000001920 0.000001417 -0.000000026 35 1 -0.000000228 0.000002632 0.000001262 36 1 0.000000693 -0.000000195 0.000000174 37 1 -0.000000827 -0.000000420 -0.000000555 38 1 0.000000217 -0.000000631 -0.000000227 39 1 0.000001405 -0.000000772 0.000000160 40 1 0.000003354 -0.000000438 0.000001102 41 1 0.000002162 -0.000000299 0.000000702 42 1 0.000000013 -0.000001088 -0.000000555 43 1 -0.000000879 -0.000001371 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000015 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 25 119 DE= 1.64D-11 DEPred=-6.62D-12 R=-2.47D+00 Trust test=-2.47D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00096 0.00343 0.00513 0.00623 0.00962 Eigenvalues --- 0.01180 0.01334 0.01532 0.01631 0.01844 Eigenvalues --- 0.01876 0.01909 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02156 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02385 0.02477 0.02482 0.02506 0.02720 Eigenvalues --- 0.02745 0.03768 0.04753 0.05353 0.05539 Eigenvalues --- 0.05743 0.06456 0.06564 0.07316 0.07426 Eigenvalues --- 0.07969 0.08386 0.09156 0.11943 0.12803 Eigenvalues --- 0.14306 0.15815 0.15886 0.15963 0.15997 Eigenvalues --- 0.16005 0.16010 0.16023 0.16083 0.16132 Eigenvalues --- 0.16154 0.16818 0.20115 0.21466 0.22103 Eigenvalues --- 0.22956 0.23027 0.23277 0.23723 0.23854 Eigenvalues --- 0.24032 0.24430 0.24798 0.24938 0.25005 Eigenvalues --- 0.25257 0.25759 0.25894 0.26238 0.26909 Eigenvalues --- 0.28655 0.29806 0.33049 0.34178 0.34775 Eigenvalues --- 0.34951 0.35423 0.35545 0.35786 0.35870 Eigenvalues --- 0.35893 0.35942 0.35973 0.36156 0.36356 Eigenvalues --- 0.36473 0.36585 0.37022 0.38148 0.41012 Eigenvalues --- 0.41267 0.41564 0.42666 0.42934 0.43148 Eigenvalues --- 0.43821 0.44953 0.45962 0.46336 0.46397 Eigenvalues --- 0.46787 0.47305 0.47550 0.47827 0.50079 Eigenvalues --- 0.50584 0.52245 0.52555 0.52705 0.53508 Eigenvalues --- 0.53951 0.54974 0.55092 0.57098 0.58100 Eigenvalues --- 0.61028 0.67102 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.67271139D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63934754D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 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D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00005 -0.00005 -3.08789 D80 0.05482 -0.00000 0.00000 -0.00005 -0.00005 0.05477 D81 0.06416 -0.00000 0.00000 -0.00006 -0.00006 0.06410 D82 -3.07637 -0.00000 0.00000 -0.00005 -0.00005 -3.07643 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-6.396570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233583 5.343779 7.762173 2 9 0 -0.194415 7.364141 1.412230 3 9 0 2.991344 10.101034 4.849271 4 8 0 2.755399 5.899211 5.089573 5 1 0 1.812200 5.708048 5.018233 6 7 0 4.877953 6.224334 1.533468 7 7 0 4.822020 8.232283 2.564649 8 7 0 4.703353 7.230570 3.463960 9 7 0 1.900431 7.716657 8.766761 10 7 0 -0.131178 9.169927 15.925972 11 6 0 4.927756 7.576519 1.427346 12 6 0 4.727058 6.045540 2.830284 13 6 0 4.437394 7.514122 4.849482 14 6 0 2.941741 7.292270 5.172582 15 6 0 2.057497 8.057052 4.146136 16 6 0 1.276719 7.346032 3.235946 17 6 0 0.554442 8.056562 2.294870 18 6 0 0.537342 9.448213 2.270988 19 6 0 1.343637 10.155231 3.146614 20 6 0 2.095429 9.442813 4.036933 21 6 0 2.587096 7.820919 6.500032 22 6 0 2.230955 7.104865 7.620929 23 6 0 1.795347 5.502574 9.373658 24 6 0 1.660196 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084018 26 6 0 1.083378 6.438391 12.146891 27 6 0 0.720661 6.909105 13.394988 28 6 0 0.549304 8.281627 13.593526 29 6 0 0.744379 9.176114 12.536726 30 6 0 1.106521 8.695389 11.293538 31 6 0 0.173843 8.771806 14.881146 32 1 0 5.052060 8.090980 0.489001 33 1 0 4.635077 5.108512 3.351009 34 1 0 1.258579 6.267403 3.203877 35 1 0 -0.148979 9.934284 1.583847 36 1 0 2.595203 8.894972 6.619389 37 1 0 1.646573 4.628498 9.985834 38 1 0 1.216293 5.374981 12.012056 39 1 0 0.571031 6.221918 14.214361 40 1 0 0.611067 10.236053 12.695261 41 1 0 1.258966 9.376331 10.469675 42 1 0 4.715619 8.544816 5.032921 43 1 0 5.023339 6.850339 5.481700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092165 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446617 4.551622 0.965017 0.000000 6 N 6.823843 5.200267 5.438994 4.154134 4.670009 7 N 6.485191 5.219804 3.473198 4.011158 4.631506 8 N 5.304184 5.311833 3.617959 2.865251 3.618370 9 N 2.598218 7.655180 4.714030 4.189964 4.253676 10 N 9.320897 14.625785 11.546013 11.681501 11.607761 11 C 7.236969 5.126594 4.672520 4.576506 5.108066 12 C 5.570764 5.288713 4.851397 3.002206 3.660249 13 C 4.248639 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524220 3.609083 2.354641 2.456302 2.517646 16 C 5.040965 2.343182 3.623920 2.777719 2.479169 17 C 6.330095 1.348810 4.079622 4.160377 3.809748 18 C 7.062345 2.369872 3.618818 5.045753 4.812635 19 C 6.726474 3.628206 2.370003 4.886908 4.847674 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694517 22 C 1.766743 6.670651 4.151784 2.852438 2.983367 23 C 1.677543 8.414804 6.560970 4.408220 4.360302 24 C 2.557209 8.556295 6.030204 4.879667 4.868672 25 C 3.983338 9.783427 7.036879 6.335878 6.299929 26 C 4.663358 10.850011 8.385139 7.272696 7.202941 27 C 6.038857 12.026260 9.400729 8.610457 8.532528 28 C 6.743325 12.238418 9.259363 9.102745 9.041785 29 C 6.300863 11.310128 8.062338 8.381073 8.348381 30 C 4.997409 10.055094 6.859809 7.001899 6.985818 31 C 8.165395 13.547282 10.504460 10.525737 10.456954 32 H 8.269822 5.376444 5.224828 5.589613 6.057145 33 H 5.028010 5.671924 5.465522 2.679739 3.332824 34 H 4.752028 2.554217 4.517359 2.435547 1.977691 35 H 8.057359 2.576267 4.533478 6.083366 5.788117 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408501 9.185841 7.625047 5.178569 5.086248 38 H 4.370053 10.876726 8.763097 7.110867 7.027062 39 H 6.720561 12.875758 10.421630 9.388149 9.293725 40 H 7.134582 11.670625 8.200214 9.014036 8.993460 41 H 4.953980 9.391408 5.925814 6.578386 6.593981 42 H 4.884256 6.213842 2.329951 3.293160 4.059226 43 H 3.905511 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521343 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784116 14.312977 13 C 3.585191 2.425727 1.439029 4.671433 12.095544 14 C 4.258234 3.349684 2.454887 3.765974 11.340363 15 C 4.259092 3.189732 2.854643 4.635808 12.033010 16 C 4.138300 3.715540 3.436152 5.578199 12.897502 17 C 4.757052 4.279705 4.388906 6.619108 13.693670 18 C 5.456945 4.463540 4.867933 6.859400 13.674171 19 C 5.526806 4.016910 4.465651 6.151643 12.901856 20 C 4.936434 3.326755 3.467504 5.038742 12.098823 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935658 6.809331 2.298158 7.752019 24 C 8.845347 7.970603 6.993622 1.333216 6.837680 25 C 10.265278 9.271429 8.354737 2.431134 5.370337 26 C 11.273392 10.441018 9.440607 3.704972 4.818495 27 C 12.587599 11.656251 10.704695 4.844015 3.498975 28 C 12.977467 11.827708 10.998588 5.044045 2.586975 29 C 12.119040 10.814818 10.088295 4.204652 3.500519 30 C 10.751222 9.498047 8.739862 2.823616 4.818354 31 C 14.379805 13.175460 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146509 3.226647 2.126159 6.603869 14.047846 34 H 3.986476 4.119160 3.586336 5.784289 13.122797 35 H 6.247905 5.345054 5.864300 7.791804 14.362490 36 H 6.181411 4.673199 4.143822 2.546044 9.701611 37 H 9.188634 8.839950 7.658298 3.329761 7.685715 38 H 11.132384 10.508042 9.416620 4.059979 5.615695 39 H 13.392334 12.562972 11.561339 5.803265 3.480441 40 H 12.604992 11.152422 10.535494 4.841789 3.482104 41 H 10.143369 8.746064 8.096179 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939045 43 H 4.000195 3.234113 2.078038 4.614617 11.875704 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982602 3.592243 2.540350 1.555754 0.000000 16 C 4.080959 3.709539 3.552692 2.554554 1.394135 17 C 4.484296 4.662789 4.679486 3.816354 2.384609 18 C 4.846722 5.426299 5.059619 4.341483 2.786105 19 C 4.738307 5.332651 4.409824 3.854222 2.431254 20 C 4.279611 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771680 5.504814 3.566060 2.556314 3.607067 23 C 8.789602 7.190653 5.612032 4.708107 5.824179 24 C 8.969955 7.610526 5.671272 4.773333 5.745738 25 C 10.326186 9.035972 6.991598 6.140968 7.019842 26 C 11.444790 10.011489 8.103012 7.267986 8.220769 27 C 12.703131 11.331811 9.338406 8.525725 9.415210 28 C 12.949284 11.760149 9.600241 8.809931 9.569653 29 C 11.978216 10.948847 8.688746 7.912515 8.566129 30 C 10.639335 9.578970 7.349556 6.542391 7.238590 31 C 14.318978 13.167672 10.972417 10.203260 10.922429 32 H 1.077318 3.125869 4.441213 5.198780 4.726860 33 H 3.142801 1.075935 2.841031 3.309730 3.996253 34 H 4.281671 3.495589 3.790408 2.785532 2.174619 35 H 5.599713 6.360163 6.128325 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918289 6.519020 5.651596 6.784240 38 H 11.430565 9.852922 8.139649 7.309691 8.353073 39 H 13.576588 12.120267 10.213692 9.408490 10.341491 40 H 12.356085 11.481270 9.143629 8.407652 8.940232 41 H 9.922855 9.026745 6.719881 5.935843 6.508862 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973368 4.270904 2.989839 22 C 4.494085 5.664214 6.081239 5.487400 4.281284 23 C 6.429527 7.627053 8.221834 7.786355 6.640495 24 C 6.543463 7.632146 7.996565 7.391333 6.289052 25 C 7.848104 8.849331 9.095722 8.427532 7.403939 26 C 8.959138 9.998028 10.338793 9.741028 8.707596 27 C 10.183627 11.160506 11.411575 10.768222 9.791980 28 C 10.425159 11.300898 11.382484 10.643276 9.750248 29 C 9.494056 10.304614 10.271430 9.460020 8.610630 30 C 8.171568 9.038192 9.071775 8.280080 7.361719 31 C 11.783882 12.612326 12.633517 11.873564 11.033572 32 H 4.727986 4.846743 5.039866 5.007639 4.812166 33 H 4.037116 5.143735 6.065550 6.028659 5.070155 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285792 8.490895 9.164000 8.798379 7.666063 38 H 8.994932 10.102110 10.580198 10.072888 8.995706 39 H 11.058355 12.059869 12.371510 11.771274 10.783228 40 H 9.913323 10.626454 10.454262 9.577048 8.820386 41 H 7.513273 8.310570 8.230697 7.364854 6.487239 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678730 4.211372 32 H 6.502421 7.732752 9.810360 9.939827 11.272997 33 H 4.633328 5.291261 6.670206 7.267162 8.716183 34 H 3.878532 4.599697 6.240135 6.583224 7.950668 35 H 6.010099 7.079269 9.170693 8.914635 9.955206 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827426 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051878 5.870074 7.065291 43 H 2.813237 3.526824 5.232947 5.433398 6.755134 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664639 13.857841 12.840612 11.518273 33 H 9.578658 10.929150 11.474814 10.773129 9.402136 34 H 8.946365 10.225453 10.606837 9.789131 8.447536 35 H 11.194547 12.223380 12.142951 11.015374 9.868598 36 H 6.234877 7.305226 7.293866 6.206405 4.909550 37 H 2.874555 4.204856 5.250218 5.291674 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260677 9.410601 9.524254 8.513306 7.227973 43 H 7.753565 9.007587 9.373755 8.572754 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894433 4.154526 0.000000 34 H 11.991969 5.008641 3.572872 0.000000 35 H 13.351919 5.625590 7.021263 4.248733 0.000000 36 H 8.610156 6.653135 5.401914 4.511807 5.828154 37 H 6.580274 10.666582 7.292632 6.987953 10.097958 38 H 4.566924 12.444700 9.315193 8.853374 11.462929 39 H 2.665387 14.558795 11.651976 11.032024 13.184458 40 H 2.667073 13.164975 11.392953 10.308047 11.141466 41 H 4.583015 10.754234 8.960346 7.902990 9.013964 42 H 10.847433 4.578905 3.826682 4.525831 6.122993 43 H 10.749848 5.144615 2.779308 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585787 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103893 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426237 10.337906 8.855456 43 H 3.372047 6.051971 7.701677 9.822287 9.108604 41 42 43 41 H 0.000000 42 H 6.496011 0.000000 43 H 6.740254 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828433931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476516279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000051 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1926 1809. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001086 -0.000000183 -0.000000579 2 9 -0.000001811 0.000002699 0.000000638 3 9 0.000000808 -0.000000106 0.000000283 4 8 -0.000001499 0.000000052 -0.000000601 5 1 -0.000001746 0.000000665 -0.000000303 6 7 -0.000002313 -0.000000321 -0.000001240 7 7 -0.000000989 -0.000000553 -0.000000620 8 7 -0.000001208 -0.000000777 -0.000000982 9 7 0.000000671 -0.000000235 0.000000076 10 7 0.000003720 -0.000000765 0.000001050 11 6 -0.000001723 -0.000000381 -0.000000858 12 6 -0.000002307 -0.000000502 -0.000000989 13 6 -0.000000673 -0.000000867 -0.000000611 14 6 -0.000000793 -0.000000071 -0.000000243 15 6 -0.000000525 0.000000707 0.000000140 16 6 -0.000001275 0.000001404 0.000000159 17 6 -0.000001115 0.000002142 0.000000651 18 6 -0.000000313 0.000002010 0.000000928 19 6 0.000000366 0.000001296 0.000000850 20 6 0.000000356 0.000000846 0.000000541 21 6 0.000000064 -0.000000177 -0.000000206 22 6 -0.000000050 -0.000000270 -0.000000095 23 6 -0.000000501 -0.000000395 -0.000000420 24 6 0.000000388 -0.000000377 0.000000070 25 6 0.000001131 -0.000000411 0.000000174 26 6 0.000000912 -0.000000591 0.000000082 27 6 0.000001582 -0.000000624 0.000000277 28 6 0.000002484 -0.000000653 0.000000592 29 6 0.000002647 -0.000000494 0.000000844 30 6 0.000001988 -0.000000426 0.000000566 31 6 0.000003095 -0.000000669 0.000000938 32 1 -0.000001648 -0.000000217 -0.000000776 33 1 -0.000002596 -0.000000652 -0.000001342 34 1 -0.000001940 0.000001412 -0.000000043 35 1 -0.000000234 0.000002662 0.000001254 36 1 0.000000677 -0.000000158 0.000000197 37 1 -0.000000843 -0.000000429 -0.000000522 38 1 0.000000249 -0.000000657 -0.000000247 39 1 0.000001417 -0.000000780 0.000000171 40 1 0.000003342 -0.000000434 0.000001098 41 1 0.000002146 -0.000000292 0.000000695 42 1 -0.000000001 -0.000001055 -0.000000554 43 1 -0.000000854 -0.000001373 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003720 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000030 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 25 120 DE= -3.64D-12 DEPred=-6.40D-12 R= 5.69D-01 Trust test= 5.69D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00109 0.00353 0.00518 0.00620 0.00951 Eigenvalues --- 0.01179 0.01335 0.01531 0.01631 0.01844 Eigenvalues --- 0.01870 0.01905 0.02019 0.02107 0.02119 Eigenvalues --- 0.02136 0.02149 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02383 0.02477 0.02482 0.02506 0.02711 Eigenvalues --- 0.02734 0.03767 0.04761 0.05360 0.05531 Eigenvalues --- 0.05736 0.06467 0.06564 0.07348 0.07425 Eigenvalues --- 0.07971 0.08385 0.09139 0.11935 0.12795 Eigenvalues --- 0.14217 0.15823 0.15880 0.15961 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16125 Eigenvalues --- 0.16154 0.16815 0.20111 0.21372 0.22091 Eigenvalues --- 0.22943 0.23028 0.23275 0.23717 0.23848 Eigenvalues --- 0.24038 0.24420 0.24802 0.24936 0.25005 Eigenvalues --- 0.25261 0.25749 0.25894 0.26237 0.26908 Eigenvalues --- 0.28653 0.29781 0.33042 0.34167 0.34750 Eigenvalues --- 0.34944 0.35439 0.35547 0.35785 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37013 0.38214 0.41016 Eigenvalues --- 0.41225 0.41542 0.42683 0.42933 0.43139 Eigenvalues --- 0.43795 0.44954 0.45978 0.46347 0.46400 Eigenvalues --- 0.46786 0.47305 0.47553 0.47837 0.50053 Eigenvalues --- 0.50586 0.52270 0.52581 0.52707 0.53507 Eigenvalues --- 0.53985 0.54993 0.55094 0.57091 0.58091 Eigenvalues --- 0.61016 0.66977 1.28827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.16089850D-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= 1.09036683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 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2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08789 0.00000 0.00000 0.00005 0.00005 -3.08784 D80 0.05477 0.00000 0.00000 0.00005 0.00005 0.05482 D81 0.06410 0.00000 0.00000 0.00006 0.00006 0.06416 D82 -3.07643 0.00000 0.00000 0.00005 0.00005 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-8.078145D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233561 5.343779 7.762169 2 9 0 -0.194404 7.364166 1.412211 3 9 0 2.991352 10.101033 4.849275 4 8 0 2.755379 5.899210 5.089570 5 1 0 1.812178 5.708054 5.018228 6 7 0 4.877955 6.224322 1.533475 7 7 0 4.822032 8.232271 2.564658 8 7 0 4.703350 7.230558 3.463967 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131160 9.169923 15.925981 11 6 0 4.927771 7.576507 1.427355 12 6 0 4.727049 6.045528 2.830290 13 6 0 4.437386 7.514111 4.849487 14 6 0 2.941730 7.292268 5.172580 15 6 0 2.057497 8.057058 4.146131 16 6 0 1.276720 7.346044 3.235935 17 6 0 0.554452 8.056581 2.294857 18 6 0 0.537361 9.448232 2.270977 19 6 0 1.343656 10.155243 3.146609 20 6 0 2.095439 9.442819 4.036930 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230942 7.104865 7.620927 23 6 0 1.795330 5.502574 9.373655 24 6 0 1.660188 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084019 26 6 0 1.083437 6.438395 12.146907 27 6 0 0.720724 6.909108 13.395005 28 6 0 0.549312 8.281625 13.593531 29 6 0 0.744326 9.176108 12.536716 30 6 0 1.106463 8.695384 11.293526 31 6 0 0.173856 8.771802 14.881153 32 1 0 5.052086 8.090968 0.489011 33 1 0 4.635054 5.108501 3.351013 34 1 0 1.258572 6.267415 3.203864 35 1 0 -0.148952 9.934309 1.583833 36 1 0 2.595197 8.894971 6.619388 37 1 0 1.646548 4.628500 9.985831 38 1 0 1.216400 5.374990 12.012082 39 1 0 0.571143 6.221924 14.214390 40 1 0 0.610971 10.236043 12.695241 41 1 0 1.258862 9.376322 10.469652 42 1 0 4.715617 8.544803 5.032928 43 1 0 5.023324 6.850324 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446621 4.551622 0.965017 0.000000 6 N 6.823840 5.200267 5.438997 4.154135 4.670013 7 N 6.485190 5.219805 3.473203 4.011160 4.631511 8 N 5.304180 5.311831 3.617961 2.865251 3.618372 9 N 2.598219 7.655192 4.714029 4.189964 4.253678 10 N 9.320896 14.625809 11.546015 11.681501 11.607763 11 C 7.236967 5.126596 4.672524 4.576508 5.108072 12 C 5.570760 5.288709 4.851398 3.002205 3.660250 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951780 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479172 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062352 2.369871 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843826 2.389704 2.694516 22 C 1.766743 6.670659 4.151783 2.852438 2.983368 23 C 1.677543 8.414818 6.560968 4.408220 4.360304 24 C 2.557208 8.556310 6.030202 4.879667 4.868674 25 C 3.983337 9.783445 7.036878 6.335878 6.299931 26 C 4.663357 10.850052 8.385135 7.272697 7.202952 27 C 6.038856 12.026301 9.400726 8.610457 8.532538 28 C 6.743324 12.238439 9.259363 9.102746 9.041787 29 C 6.300862 11.310126 8.062342 8.381072 8.348375 30 C 4.997409 10.055088 6.859812 7.001899 6.985810 31 C 8.165394 13.547304 10.504461 10.525737 10.456956 32 H 8.269822 5.376448 5.224834 5.589616 6.057152 33 H 5.028003 5.671918 5.465521 2.679735 3.332822 34 H 4.752036 2.554217 4.517359 2.435547 1.977696 35 H 8.057367 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178262 3.367578 3.651475 37 H 2.408503 9.185856 7.625046 5.178570 5.086251 38 H 4.370052 10.876785 8.763089 7.110867 7.027081 39 H 6.720560 12.875813 10.421625 9.388150 9.293740 40 H 7.134581 11.670608 8.200222 9.014036 8.993448 41 H 4.953979 9.391379 5.925822 6.578385 6.593965 42 H 4.884251 6.213840 2.329951 3.293160 4.059226 43 H 3.905503 6.636982 3.885356 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671428 12.095537 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259093 3.189736 2.854643 4.635813 12.033018 16 C 4.138300 3.715542 3.436150 5.578207 12.897516 17 C 4.757053 4.279707 4.388904 6.619118 13.693689 18 C 5.456946 4.463543 4.867932 6.859409 13.674191 19 C 5.526808 4.016913 4.465651 6.151650 12.901871 20 C 4.936437 3.326759 3.467504 5.038746 12.098832 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752017 24 C 8.845345 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273381 10.441005 9.440589 3.704971 4.818495 27 C 12.587589 11.656239 10.704679 4.844014 3.498975 28 C 12.977464 11.827705 10.998583 5.044046 2.586975 29 C 12.119044 10.814826 10.088300 4.204654 3.500518 30 C 10.751228 9.498056 8.739869 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603864 14.047838 34 H 3.986476 4.119161 3.586334 5.784298 13.122810 35 H 6.247906 5.345057 5.864299 7.791815 14.362514 36 H 6.181413 4.673201 4.143822 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685710 38 H 11.132365 10.508019 9.416592 4.059976 5.615696 39 H 13.392320 12.562953 11.561317 5.803264 3.480441 40 H 12.605002 11.152438 10.535508 4.841792 3.482103 41 H 10.143382 8.746083 8.096198 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614609 11.875692 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982605 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709536 3.552691 2.554554 1.394135 17 C 4.484300 4.662787 4.679485 3.816354 2.384609 18 C 4.846726 5.426298 5.059618 4.341483 2.786106 19 C 4.738311 5.332650 4.409823 3.854222 2.431254 20 C 4.279615 4.463511 3.140841 2.575030 1.390575 21 C 5.592010 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969953 7.610521 5.671265 4.773333 5.745743 25 C 10.326184 9.035966 6.991591 6.140968 7.019848 26 C 11.444780 10.011474 8.102991 7.267983 8.220783 27 C 12.703122 11.331797 9.338387 8.525723 9.415223 28 C 12.949282 11.760143 9.600234 8.809931 9.569661 29 C 11.978223 10.948850 8.688752 7.912517 8.566131 30 C 10.639342 9.578974 7.349564 6.542394 7.238589 31 C 14.318977 13.167666 10.972410 10.203261 10.922438 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495586 3.790407 2.785532 2.174619 35 H 5.599717 6.360161 6.128324 5.423265 3.867540 36 H 5.842641 5.198210 2.903960 2.186777 2.666124 37 H 9.628327 7.918285 6.519015 5.651597 6.784245 38 H 11.430546 9.852897 8.139616 7.309685 8.353089 39 H 13.576573 12.120247 10.213666 9.408487 10.341508 40 H 12.356098 11.481280 9.143644 8.407656 8.940229 41 H 9.922870 9.026758 6.719903 5.935848 6.508855 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494092 5.664221 6.081246 5.487404 4.281287 23 C 6.429537 7.627064 8.221845 7.786363 6.640499 24 C 6.543473 7.632159 7.996577 7.391341 6.289056 25 C 7.848116 8.849346 9.095736 8.427542 7.403945 26 C 8.959163 9.998062 10.338825 9.741049 8.707607 27 C 10.183651 11.160539 11.411607 10.768243 9.791992 28 C 10.425172 11.300916 11.382501 10.643289 9.750256 29 C 9.494056 10.304614 10.271430 9.460022 8.610633 30 C 8.171565 9.038187 9.071772 8.280079 7.361719 31 C 11.783896 12.612345 12.633536 11.873578 11.033581 32 H 4.727991 4.846749 5.039872 5.007646 4.812172 33 H 4.037110 5.143730 6.065545 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285803 8.490907 9.164011 8.798386 7.666068 38 H 8.994968 10.102156 10.580242 10.072915 8.995720 39 H 11.058388 12.059913 12.371552 11.771302 10.783242 40 H 9.913314 10.626441 10.454250 9.577042 8.820386 41 H 7.513256 8.310546 8.230675 7.364840 6.487233 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732753 9.810359 9.939826 11.272997 33 H 4.633325 5.291256 6.670199 7.267155 8.716175 34 H 3.878535 4.599703 6.240145 6.583234 7.950680 35 H 6.010102 7.079277 9.170706 8.914649 9.955223 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704206 2.736313 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870067 7.065283 43 H 2.813235 3.526818 5.232937 5.433387 6.755122 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444858 1.428010 2.446484 3.707649 32 H 12.425285 13.664633 13.857841 12.840620 11.518281 33 H 9.578640 10.929133 11.474806 10.773130 9.402138 34 H 8.946391 10.225479 10.606850 9.789130 8.447532 35 H 11.194585 12.223419 12.142973 11.015374 9.868594 36 H 6.234873 7.305223 7.293867 6.206410 4.909554 37 H 2.874554 4.204854 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260652 9.410579 9.524247 8.513315 7.227984 43 H 7.753532 9.007557 9.373743 8.572761 7.247294 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991982 5.008644 3.572865 0.000000 35 H 13.351942 5.625597 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511809 5.828156 37 H 6.580270 10.666582 7.292625 6.987964 10.097971 38 H 4.566925 12.444685 9.315166 8.853412 11.462982 39 H 2.665387 14.558784 11.651954 11.032058 13.184510 40 H 2.667073 13.164988 11.392960 10.308037 11.141451 41 H 4.583015 10.754249 8.960357 7.902973 9.013938 42 H 10.847426 4.578904 3.826683 4.525829 6.122991 43 H 10.749836 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201810 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103903 4.788132 4.288538 4.944315 2.472273 42 H 2.671265 7.020532 8.426198 10.337875 8.855476 43 H 3.372047 6.051962 7.701627 9.822246 9.108623 41 42 43 41 H 0.000000 42 H 6.496041 0.000000 43 H 6.740283 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825763780 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473846166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000050 0.000028 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2329 1820. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1757 1273. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001113 -0.000000271 -0.000000511 2 9 -0.000001806 0.000002706 0.000000666 3 9 0.000000925 0.000000035 0.000000379 4 8 -0.000001608 0.000000046 -0.000000572 5 1 -0.000001674 0.000000653 -0.000000340 6 7 -0.000002475 -0.000000357 -0.000001147 7 7 -0.000000962 -0.000000604 -0.000000685 8 7 -0.000001262 -0.000000708 -0.000000826 9 7 0.000000635 -0.000000304 0.000000082 10 7 0.000003692 -0.000000751 0.000001082 11 6 -0.000001650 -0.000000320 -0.000000865 12 6 -0.000002162 -0.000000562 -0.000001162 13 6 -0.000000699 -0.000000892 -0.000000716 14 6 -0.000000664 0.000000032 -0.000000334 15 6 -0.000000533 0.000000636 0.000000192 16 6 -0.000001251 0.000001430 0.000000222 17 6 -0.000001156 0.000002032 0.000000565 18 6 -0.000000294 0.000002064 0.000000947 19 6 0.000000391 0.000001466 0.000000857 20 6 0.000000158 0.000000661 0.000000402 21 6 -0.000000008 -0.000000173 -0.000000064 22 6 -0.000000077 -0.000000172 -0.000000097 23 6 -0.000000456 -0.000000338 -0.000000425 24 6 0.000000415 -0.000000376 -0.000000012 25 6 0.000001107 -0.000000457 0.000000213 26 6 0.000000913 -0.000000601 0.000000016 27 6 0.000001554 -0.000000667 0.000000304 28 6 0.000002451 -0.000000614 0.000000671 29 6 0.000002676 -0.000000459 0.000000808 30 6 0.000002018 -0.000000421 0.000000572 31 6 0.000003145 -0.000000705 0.000000877 32 1 -0.000001661 -0.000000212 -0.000000765 33 1 -0.000002567 -0.000000631 -0.000001330 34 1 -0.000001919 0.000001420 -0.000000019 35 1 -0.000000226 0.000002628 0.000001264 36 1 0.000000690 -0.000000196 0.000000172 37 1 -0.000000826 -0.000000419 -0.000000554 38 1 0.000000218 -0.000000632 -0.000000229 39 1 0.000001405 -0.000000771 0.000000157 40 1 0.000003355 -0.000000441 0.000001100 41 1 0.000002162 -0.000000299 0.000000701 42 1 0.000000015 -0.000001089 -0.000000556 43 1 -0.000000879 -0.000001366 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000018 Search for a local minimum. Step number 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 25 121 DE= -2.27D-11 DEPred=-8.08D-12 R= 2.81D+00 Trust test= 2.81D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00111 0.00342 0.00513 0.00623 0.00963 Eigenvalues --- 0.01180 0.01334 0.01533 0.01631 0.01844 Eigenvalues --- 0.01877 0.01908 0.02016 0.02109 0.02120 Eigenvalues --- 0.02136 0.02157 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02387 0.02477 0.02482 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04762 0.05353 0.05540 Eigenvalues --- 0.05747 0.06461 0.06564 0.07326 0.07425 Eigenvalues --- 0.07969 0.08386 0.09155 0.11950 0.12803 Eigenvalues --- 0.14300 0.15814 0.15884 0.15963 0.15997 Eigenvalues --- 0.16005 0.16010 0.16023 0.16082 0.16133 Eigenvalues --- 0.16154 0.16816 0.20115 0.21468 0.22104 Eigenvalues --- 0.22959 0.23028 0.23275 0.23721 0.23853 Eigenvalues --- 0.24033 0.24427 0.24796 0.24939 0.25005 Eigenvalues --- 0.25259 0.25761 0.25895 0.26241 0.26910 Eigenvalues --- 0.28656 0.29811 0.33050 0.34168 0.34775 Eigenvalues --- 0.34948 0.35424 0.35547 0.35786 0.35869 Eigenvalues --- 0.35893 0.35942 0.35973 0.36157 0.36356 Eigenvalues --- 0.36473 0.36585 0.37022 0.38170 0.41012 Eigenvalues --- 0.41262 0.41555 0.42687 0.42934 0.43145 Eigenvalues --- 0.43838 0.44953 0.45964 0.46337 0.46397 Eigenvalues --- 0.46787 0.47305 0.47550 0.47829 0.50080 Eigenvalues --- 0.50584 0.52236 0.52560 0.52722 0.53512 Eigenvalues --- 0.53962 0.54962 0.55099 0.57096 0.58110 Eigenvalues --- 0.61029 0.67067 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=-5.83005277D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11337081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 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2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 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D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00005 -0.00005 -3.08789 D80 0.05482 -0.00000 0.00000 -0.00005 -0.00005 0.05477 D81 0.06416 -0.00000 0.00000 -0.00005 -0.00005 0.06411 D82 -3.07637 -0.00000 0.00000 -0.00005 -0.00005 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000031 0.000004 NO Predicted change in Energy=-6.130909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233581 5.343779 7.762172 2 9 0 -0.194414 7.364143 1.412229 3 9 0 2.991345 10.101034 4.849271 4 8 0 2.755397 5.899210 5.089573 5 1 0 1.812198 5.708048 5.018232 6 7 0 4.877953 6.224333 1.533469 7 7 0 4.822020 8.232282 2.564649 8 7 0 4.703353 7.230569 3.463961 9 7 0 1.900430 7.716657 8.766761 10 7 0 -0.131177 9.169927 15.925973 11 6 0 4.927757 7.576518 1.427347 12 6 0 4.727058 6.045539 2.830284 13 6 0 4.437394 7.514121 4.849482 14 6 0 2.941741 7.292270 5.172582 15 6 0 2.057497 8.057052 4.146136 16 6 0 1.276719 7.346033 3.235945 17 6 0 0.554443 8.056564 2.294870 18 6 0 0.537343 9.448215 2.270988 19 6 0 1.343638 10.155232 3.146614 20 6 0 2.095430 9.442814 4.036933 21 6 0 2.587096 7.820919 6.500032 22 6 0 2.230954 7.104865 7.620929 23 6 0 1.795345 5.502574 9.373657 24 6 0 1.660195 6.847936 9.749144 25 6 0 1.278788 7.323852 11.084018 26 6 0 1.083383 6.438391 12.146893 27 6 0 0.720666 6.909106 13.394990 28 6 0 0.549305 8.281627 13.593527 29 6 0 0.744374 9.176114 12.536725 30 6 0 1.106516 8.695389 11.293537 31 6 0 0.173844 8.771805 14.881147 32 1 0 5.052061 8.090979 0.489001 33 1 0 4.635076 5.108511 3.351009 34 1 0 1.258578 6.267404 3.203876 35 1 0 -0.148977 9.934286 1.583847 36 1 0 2.595203 8.894972 6.619389 37 1 0 1.646569 4.628499 9.985834 38 1 0 1.216302 5.374982 12.012058 39 1 0 0.571041 6.221919 14.214363 40 1 0 0.611059 10.236052 12.695260 41 1 0 1.258957 9.376330 10.469673 42 1 0 4.715620 8.544815 5.032921 43 1 0 5.023338 6.850338 5.481701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092165 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446617 4.551622 0.965017 0.000000 6 N 6.823843 5.200267 5.438994 4.154134 4.670009 7 N 6.485191 5.219804 3.473198 4.011158 4.631506 8 N 5.304184 5.311833 3.617959 2.865251 3.618370 9 N 2.598218 7.655181 4.714030 4.189964 4.253677 10 N 9.320897 14.625786 11.546013 11.681501 11.607761 11 C 7.236969 5.126594 4.672520 4.576506 5.108066 12 C 5.570764 5.288713 4.851397 3.002206 3.660249 13 C 4.248639 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524220 3.609083 2.354641 2.456302 2.517646 16 C 5.040965 2.343182 3.623920 2.777719 2.479169 17 C 6.330095 1.348810 4.079622 4.160378 3.809748 18 C 7.062345 2.369872 3.618818 5.045753 4.812635 19 C 6.726474 3.628206 2.370003 4.886908 4.847674 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694517 22 C 1.766743 6.670651 4.151784 2.852438 2.983368 23 C 1.677543 8.414804 6.560970 4.408220 4.360302 24 C 2.557209 8.556296 6.030204 4.879667 4.868673 25 C 3.983338 9.783428 7.036879 6.335878 6.299930 26 C 4.663358 10.850013 8.385139 7.272696 7.202942 27 C 6.038857 12.026263 9.400728 8.610457 8.532529 28 C 6.743325 12.238420 9.259363 9.102745 9.041785 29 C 6.300863 11.310127 8.062338 8.381073 8.348381 30 C 4.997409 10.055093 6.859809 7.001899 6.985817 31 C 8.165395 13.547283 10.504460 10.525737 10.456955 32 H 8.269822 5.376443 5.224828 5.589613 6.057145 33 H 5.028010 5.671924 5.465522 2.679739 3.332824 34 H 4.752029 2.554217 4.517359 2.435547 1.977691 35 H 8.057359 2.576267 4.533478 6.083366 5.788117 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408502 9.185841 7.625047 5.178569 5.086249 38 H 4.370053 10.876731 8.763097 7.110867 7.027064 39 H 6.720561 12.875762 10.421629 9.388149 9.293727 40 H 7.134582 11.670623 8.200215 9.014036 8.993459 41 H 4.953980 9.391405 5.925815 6.578386 6.593980 42 H 4.884256 6.213842 2.329951 3.293160 4.059226 43 H 3.905511 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521343 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784115 14.312977 13 C 3.585191 2.425727 1.439029 4.671433 12.095544 14 C 4.258234 3.349684 2.454887 3.765974 11.340363 15 C 4.259092 3.189733 2.854643 4.635808 12.033010 16 C 4.138300 3.715540 3.436152 5.578199 12.897502 17 C 4.757052 4.279705 4.388906 6.619109 13.693671 18 C 5.456945 4.463540 4.867933 6.859400 13.674172 19 C 5.526807 4.016910 4.465652 6.151644 12.901857 20 C 4.936434 3.326755 3.467504 5.038742 12.098823 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935658 6.809331 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273391 10.441017 9.440605 3.704972 4.818495 27 C 12.587598 11.656250 10.704694 4.844015 3.498975 28 C 12.977467 11.827707 10.998588 5.044045 2.586975 29 C 12.119040 10.814819 10.088295 4.204652 3.500519 30 C 10.751223 9.498048 8.739862 2.823616 4.818354 31 C 14.379805 13.175460 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319626 33 H 2.146509 3.226647 2.126159 6.603869 14.047846 34 H 3.986476 4.119159 3.586336 5.784290 13.122798 35 H 6.247905 5.345054 5.864300 7.791804 14.362491 36 H 6.181411 4.673199 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658298 3.329761 7.685714 38 H 11.132382 10.508040 9.416618 4.059979 5.615695 39 H 13.392333 12.562970 11.561338 5.803265 3.480441 40 H 12.604993 11.152424 10.535496 4.841790 3.482104 41 H 10.143371 8.746066 8.096181 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000195 3.234113 2.078038 4.614617 11.875704 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982602 3.592243 2.540350 1.555754 0.000000 16 C 4.080959 3.709539 3.552692 2.554554 1.394135 17 C 4.484296 4.662789 4.679486 3.816354 2.384609 18 C 4.846722 5.426299 5.059619 4.341483 2.786105 19 C 4.738307 5.332651 4.409824 3.854222 2.431254 20 C 4.279611 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771680 5.504814 3.566060 2.556314 3.607067 23 C 8.789602 7.190653 5.612032 4.708107 5.824179 24 C 8.969955 7.610526 5.671271 4.773333 5.745738 25 C 10.326186 9.035971 6.991597 6.140968 7.019842 26 C 11.444789 10.011488 8.103011 7.267986 8.220770 27 C 12.703131 11.331810 9.338405 8.525725 9.415210 28 C 12.949284 11.760149 9.600240 8.809931 9.569653 29 C 11.978217 10.948847 8.688746 7.912515 8.566129 30 C 10.639336 9.578971 7.349557 6.542392 7.238589 31 C 14.318978 13.167672 10.972417 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198780 4.726860 33 H 3.142801 1.075935 2.841031 3.309730 3.996253 34 H 4.281671 3.495589 3.790408 2.785532 2.174619 35 H 5.599714 6.360163 6.128325 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918289 6.519020 5.651596 6.784240 38 H 11.430563 9.852920 8.139646 7.309690 8.353074 39 H 13.576586 12.120266 10.213690 9.408490 10.341492 40 H 12.356086 11.481271 9.143630 8.407652 8.940231 41 H 9.922856 9.026746 6.719883 5.935844 6.508861 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494086 5.664214 6.081239 5.487400 4.281284 23 C 6.429527 7.627053 8.221834 7.786356 6.640495 24 C 6.543463 7.632147 7.996565 7.391333 6.289052 25 C 7.848105 8.849332 9.095722 8.427532 7.403939 26 C 8.959139 9.998030 10.338795 9.741029 8.707597 27 C 10.183628 11.160508 11.411577 10.768223 9.791980 28 C 10.425160 11.300899 11.382484 10.643277 9.750248 29 C 9.494056 10.304614 10.271429 9.460020 8.610630 30 C 8.171568 9.038191 9.071774 8.280080 7.361719 31 C 11.783882 12.612327 12.633518 11.873565 11.033573 32 H 4.727986 4.846743 5.039866 5.007639 4.812166 33 H 4.037116 5.143735 6.065550 6.028659 5.070155 34 H 1.079258 2.126780 3.392347 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285793 8.490895 9.164000 8.798379 7.666063 38 H 8.994935 10.102113 10.580201 10.072889 8.995707 39 H 11.058358 12.059872 12.371513 11.771275 10.783229 40 H 9.913322 10.626452 10.454260 9.577047 8.820386 41 H 7.513271 8.310567 8.230694 7.364852 6.487238 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502421 7.732752 9.810360 9.939827 11.272997 33 H 4.633327 5.291261 6.670206 7.267162 8.716182 34 H 3.878533 4.599697 6.240135 6.583224 7.950669 35 H 6.010099 7.079269 9.170693 8.914636 9.955207 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184183 4.827425 2.704206 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465569 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051878 5.870074 7.065291 43 H 2.813237 3.526824 5.232947 5.433397 6.755134 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664639 13.857841 12.840613 11.518274 33 H 9.578657 10.929148 11.474814 10.773129 9.402137 34 H 8.946367 10.225455 10.606838 9.789130 8.447535 35 H 11.194549 12.223383 12.142952 11.015373 9.868597 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204856 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260675 9.410600 9.524254 8.513307 7.227974 43 H 7.753562 9.007585 9.373755 8.572755 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894432 4.154526 0.000000 34 H 11.991970 5.008641 3.572872 0.000000 35 H 13.351920 5.625590 7.021263 4.248733 0.000000 36 H 8.610156 6.653135 5.401914 4.511808 5.828154 37 H 6.580274 10.666582 7.292632 6.987954 10.097958 38 H 4.566924 12.444699 9.315191 8.853377 11.462933 39 H 2.665387 14.558794 11.651974 11.032026 13.184462 40 H 2.667073 13.164976 11.392954 10.308046 11.141464 41 H 4.583015 10.754235 8.960347 7.902989 9.013961 42 H 10.847433 4.578905 3.826682 4.525831 6.122993 43 H 10.749847 5.144615 2.779308 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530814 6.313313 4.946017 4.292149 0.000000 41 H 4.103894 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426234 10.337904 8.855458 43 H 3.372047 6.051971 7.701673 9.822284 9.108606 41 42 43 41 H 0.000000 42 H 6.496014 0.000000 43 H 6.740257 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828387750 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476470100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000046 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1926 1809. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001087 -0.000000188 -0.000000579 2 9 -0.000001812 0.000002698 0.000000637 3 9 0.000000805 -0.000000104 0.000000282 4 8 -0.000001506 0.000000044 -0.000000603 5 1 -0.000001737 0.000000668 -0.000000302 6 7 -0.000002326 -0.000000322 -0.000001233 7 7 -0.000000986 -0.000000553 -0.000000625 8 7 -0.000001220 -0.000000775 -0.000000979 9 7 0.000000670 -0.000000244 0.000000070 10 7 0.000003717 -0.000000762 0.000001056 11 6 -0.000001717 -0.000000374 -0.000000858 12 6 -0.000002293 -0.000000511 -0.000000996 13 6 -0.000000675 -0.000000871 -0.000000612 14 6 -0.000000783 -0.000000062 -0.000000247 15 6 -0.000000525 0.000000715 0.000000141 16 6 -0.000001275 0.000001406 0.000000160 17 6 -0.000001121 0.000002127 0.000000645 18 6 -0.000000313 0.000002019 0.000000929 19 6 0.000000381 0.000001297 0.000000867 20 6 0.000000349 0.000000846 0.000000530 21 6 0.000000058 -0.000000177 -0.000000198 22 6 -0.000000051 -0.000000257 -0.000000097 23 6 -0.000000494 -0.000000389 -0.000000418 24 6 0.000000387 -0.000000381 0.000000076 25 6 0.000001129 -0.000000414 0.000000174 26 6 0.000000911 -0.000000592 0.000000079 27 6 0.000001581 -0.000000627 0.000000279 28 6 0.000002482 -0.000000649 0.000000598 29 6 0.000002649 -0.000000492 0.000000841 30 6 0.000001990 -0.000000427 0.000000568 31 6 0.000003100 -0.000000674 0.000000929 32 1 -0.000001649 -0.000000217 -0.000000774 33 1 -0.000002596 -0.000000651 -0.000001341 34 1 -0.000001938 0.000001412 -0.000000040 35 1 -0.000000236 0.000002661 0.000001252 36 1 0.000000677 -0.000000161 0.000000194 37 1 -0.000000843 -0.000000429 -0.000000524 38 1 0.000000246 -0.000000653 -0.000000244 39 1 0.000001417 -0.000000779 0.000000170 40 1 0.000003343 -0.000000435 0.000001097 41 1 0.000002147 -0.000000292 0.000000696 42 1 -0.000000002 -0.000001057 -0.000000556 43 1 -0.000000854 -0.000001371 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003717 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000028 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 25 122 DE= 2.64D-11 DEPred=-6.13D-12 R=-4.30D+00 Trust test=-4.30D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00124 0.00357 0.00520 0.00621 0.00954 Eigenvalues --- 0.01180 0.01335 0.01531 0.01631 0.01844 Eigenvalues --- 0.01871 0.01906 0.02018 0.02107 0.02120 Eigenvalues --- 0.02136 0.02150 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02384 0.02477 0.02483 0.02506 0.02719 Eigenvalues --- 0.02736 0.03765 0.04754 0.05359 0.05534 Eigenvalues --- 0.05745 0.06464 0.06563 0.07341 0.07424 Eigenvalues --- 0.07972 0.08384 0.09138 0.11941 0.12795 Eigenvalues --- 0.14224 0.15823 0.15880 0.15962 0.15996 Eigenvalues --- 0.16005 0.16010 0.16023 0.16083 0.16126 Eigenvalues --- 0.16154 0.16814 0.20111 0.21392 0.22094 Eigenvalues --- 0.22949 0.23028 0.23275 0.23714 0.23849 Eigenvalues --- 0.24039 0.24421 0.24800 0.24938 0.25005 Eigenvalues --- 0.25263 0.25753 0.25894 0.26240 0.26906 Eigenvalues --- 0.28654 0.29800 0.33037 0.34155 0.34747 Eigenvalues --- 0.34941 0.35440 0.35547 0.35786 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37006 0.38221 0.41014 Eigenvalues --- 0.41216 0.41540 0.42705 0.42933 0.43133 Eigenvalues --- 0.43799 0.44953 0.45983 0.46348 0.46403 Eigenvalues --- 0.46786 0.47309 0.47553 0.47836 0.50047 Eigenvalues --- 0.50584 0.52269 0.52586 0.52717 0.53506 Eigenvalues --- 0.53979 0.55004 0.55103 0.57093 0.58092 Eigenvalues --- 0.61020 0.66945 1.28826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-9.98594132D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24109011D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08789 0.00000 0.00000 0.00004 0.00004 -3.08784 D80 0.05477 0.00000 0.00000 0.00004 0.00004 0.05481 D81 0.06411 0.00000 0.00000 0.00004 0.00004 0.06415 D82 -3.07642 0.00000 0.00000 0.00004 0.00004 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.952748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233564 5.343779 7.762169 2 9 0 -0.194405 7.364163 1.412212 3 9 0 2.991351 10.101033 4.849274 4 8 0 2.755380 5.899210 5.089570 5 1 0 1.812180 5.708053 5.018229 6 7 0 4.877956 6.224323 1.533475 7 7 0 4.822031 8.232272 2.564657 8 7 0 4.703350 7.230559 3.463967 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131161 9.169923 15.925980 11 6 0 4.927771 7.576508 1.427355 12 6 0 4.727050 6.045530 2.830289 13 6 0 4.437386 7.514112 4.849487 14 6 0 2.941731 7.292269 5.172580 15 6 0 2.057496 8.057057 4.146132 16 6 0 1.276719 7.346043 3.235936 17 6 0 0.554451 8.056579 2.294858 18 6 0 0.537359 9.448230 2.270978 19 6 0 1.343653 10.155242 3.146609 20 6 0 2.095437 9.442818 4.036930 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230943 7.104865 7.620927 23 6 0 1.795332 5.502574 9.373656 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083430 6.438394 12.146905 27 6 0 0.720717 6.909108 13.395004 28 6 0 0.549312 8.281625 13.593530 29 6 0 0.744332 9.176108 12.536717 30 6 0 1.106470 8.695385 11.293528 31 6 0 0.173855 8.771803 14.881152 32 1 0 5.052086 8.090969 0.489010 33 1 0 4.635056 5.108502 3.351013 34 1 0 1.258573 6.267414 3.203865 35 1 0 -0.148955 9.934306 1.583834 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646552 4.628499 9.985832 38 1 0 1.216387 5.374989 12.012079 39 1 0 0.571131 6.221923 14.214386 40 1 0 0.610982 10.236044 12.695244 41 1 0 1.258874 9.376323 10.469655 42 1 0 4.715617 8.544804 5.032928 43 1 0 5.023325 6.850326 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446622 4.551622 0.965017 0.000000 6 N 6.823840 5.200268 5.438997 4.154135 4.670014 7 N 6.485190 5.219806 3.473203 4.011160 4.631511 8 N 5.304180 5.311831 3.617960 2.865251 3.618372 9 N 2.598219 7.655191 4.714029 4.189964 4.253677 10 N 9.320896 14.625807 11.546015 11.681501 11.607762 11 C 7.236968 5.126597 4.672524 4.576508 5.108073 12 C 5.570760 5.288710 4.851398 3.002205 3.660251 13 C 4.248634 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479173 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062352 2.369872 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694515 22 C 1.766743 6.670659 4.151783 2.852438 2.983367 23 C 1.677543 8.414818 6.560969 4.408220 4.360303 24 C 2.557208 8.556309 6.030203 4.879667 4.868674 25 C 3.983338 9.783444 7.036878 6.335878 6.299930 26 C 4.663357 10.850048 8.385135 7.272696 7.202950 27 C 6.038856 12.026297 9.400726 8.610457 8.532536 28 C 6.743324 12.238438 9.259364 9.102746 9.041786 29 C 6.300862 11.310128 8.062342 8.381072 8.348375 30 C 4.997409 10.055090 6.859812 7.001899 6.985810 31 C 8.165394 13.547303 10.504461 10.525737 10.456956 32 H 8.269822 5.376450 5.224834 5.589616 6.057153 33 H 5.028003 5.671918 5.465521 2.679735 3.332822 34 H 4.752036 2.554217 4.517358 2.435547 1.977696 35 H 8.057367 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178262 3.367578 3.651475 37 H 2.408502 9.185855 7.625046 5.178570 5.086250 38 H 4.370052 10.876779 8.763090 7.110867 7.027078 39 H 6.720560 12.875808 10.421625 9.388150 9.293738 40 H 7.134581 11.670611 8.200221 9.014036 8.993449 41 H 4.953979 9.391383 5.925821 6.578386 6.593966 42 H 4.884251 6.213840 2.329950 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033018 16 C 4.138301 3.715542 3.436151 5.578207 12.897515 17 C 4.757054 4.279708 4.388905 6.619118 13.693688 18 C 5.456947 4.463544 4.867933 6.859409 13.674190 19 C 5.526809 4.016914 4.465651 6.151650 12.901870 20 C 4.936437 3.326759 3.467504 5.038746 12.098831 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970600 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354731 2.431135 5.370336 26 C 11.273382 10.441006 9.440591 3.704971 4.818495 27 C 12.587590 11.656240 10.704680 4.844014 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119044 10.814825 10.088299 4.204654 3.500518 30 C 10.751227 9.498055 8.739867 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603864 14.047838 34 H 3.986476 4.119161 3.586334 5.784297 13.122809 35 H 6.247907 5.345057 5.864300 7.791814 14.362512 36 H 6.181413 4.673201 4.143822 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685711 38 H 11.132367 10.508021 9.416595 4.059976 5.615696 39 H 13.392321 12.562955 11.561319 5.803264 3.480441 40 H 12.605001 11.152436 10.535506 4.841791 3.482103 41 H 10.143380 8.746081 8.096195 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662787 4.679486 3.816354 2.384609 18 C 4.846727 5.426298 5.059618 4.341483 2.786106 19 C 4.738312 5.332650 4.409824 3.854222 2.431254 20 C 4.279616 4.463511 3.140841 2.575030 1.390575 21 C 5.592010 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444781 10.011475 8.102993 7.267984 8.220782 27 C 12.703123 11.331798 9.338389 8.525723 9.415222 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978222 10.948849 8.688751 7.912517 8.566131 30 C 10.639342 9.578973 7.349562 6.542393 7.238590 31 C 14.318977 13.167667 10.972411 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495586 3.790407 2.785532 2.174619 35 H 5.599718 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651596 6.784245 38 H 11.430548 9.852899 8.139619 7.309686 8.353088 39 H 13.576575 12.120249 10.213668 9.408487 10.341506 40 H 12.356097 11.481278 9.143642 8.407655 8.940230 41 H 9.922869 9.026756 6.719900 5.935847 6.508856 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973371 4.270905 2.989840 22 C 4.494092 5.664221 6.081245 5.487404 4.281287 23 C 6.429537 7.627064 8.221845 7.786362 6.640499 24 C 6.543472 7.632158 7.996576 7.391341 6.289056 25 C 7.848115 8.849345 9.095735 8.427542 7.403945 26 C 8.959161 9.998059 10.338822 9.741047 8.707607 27 C 10.183649 11.160536 11.411604 10.768242 9.791991 28 C 10.425172 11.300915 11.382500 10.643288 9.750255 29 C 9.494057 10.304615 10.271431 9.460022 8.610633 30 C 8.171566 9.038189 9.071773 8.280080 7.361720 31 C 11.783895 12.612343 12.633534 11.873577 11.033580 32 H 4.727992 4.846750 5.039874 5.007646 4.812172 33 H 4.037110 5.143730 6.065546 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285802 8.490906 9.164010 8.798386 7.666068 38 H 8.994964 10.102152 10.580237 10.072913 8.995719 39 H 11.058385 12.059909 12.371548 11.771299 10.783241 40 H 9.913316 10.626443 10.454253 9.577044 8.820386 41 H 7.513258 8.310550 8.230678 7.364842 6.487234 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092595 4.157185 3.788730 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939827 11.272997 33 H 4.633325 5.291256 6.670199 7.267155 8.716175 34 H 3.878535 4.599703 6.240145 6.583234 7.950679 35 H 6.010102 7.079276 9.170705 8.914649 9.955222 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184178 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870067 7.065284 43 H 2.813235 3.526818 5.232937 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444858 1.428010 2.446484 3.707649 32 H 12.425286 13.664633 13.857841 12.840619 11.518281 33 H 9.578642 10.929134 11.474806 10.773129 9.402137 34 H 8.946389 10.225476 10.606849 9.789130 8.447533 35 H 11.194581 12.223416 12.142971 11.015375 9.868596 36 H 6.234873 7.305223 7.293867 6.206409 4.909554 37 H 2.874554 4.204854 5.250214 5.291669 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260655 9.410581 9.524247 8.513313 7.227982 43 H 7.753535 9.007560 9.373744 8.572759 7.247292 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008645 3.572865 0.000000 35 H 13.351940 5.625598 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828155 37 H 6.580270 10.666582 7.292625 6.987964 10.097970 38 H 4.566925 12.444687 9.315169 8.853408 11.462977 39 H 2.665387 14.558785 11.651956 11.032054 13.184505 40 H 2.667073 13.164987 11.392959 10.308039 11.141454 41 H 4.583015 10.754248 8.960355 7.902975 9.013942 42 H 10.847426 4.578904 3.826683 4.525829 6.122991 43 H 10.749836 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530820 6.313309 4.946017 4.292149 0.000000 41 H 4.103901 4.788132 4.288538 4.944315 2.472272 42 H 2.671265 7.020532 8.426202 10.337878 8.855473 43 H 3.372047 6.051962 7.701632 9.822250 9.108620 41 42 43 41 H 0.000000 42 H 6.496037 0.000000 43 H 6.740279 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825724042 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473806433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2140 409. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3370 2669. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001100 -0.000000266 -0.000000517 2 9 -0.000001809 0.000002708 0.000000669 3 9 0.000000922 0.000000036 0.000000377 4 8 -0.000001601 0.000000065 -0.000000572 5 1 -0.000001683 0.000000650 -0.000000347 6 7 -0.000002480 -0.000000360 -0.000001140 7 7 -0.000000945 -0.000000595 -0.000000677 8 7 -0.000001264 -0.000000697 -0.000000820 9 7 0.000000636 -0.000000296 0.000000100 10 7 0.000003691 -0.000000753 0.000001080 11 6 -0.000001663 -0.000000335 -0.000000859 12 6 -0.000002152 -0.000000567 -0.000001175 13 6 -0.000000689 -0.000000882 -0.000000729 14 6 -0.000000675 0.000000002 -0.000000326 15 6 -0.000000548 0.000000655 0.000000175 16 6 -0.000001252 0.000001418 0.000000230 17 6 -0.000001144 0.000002032 0.000000575 18 6 -0.000000299 0.000002063 0.000000939 19 6 0.000000382 0.000001467 0.000000846 20 6 0.000000171 0.000000649 0.000000420 21 6 -0.000000004 -0.000000164 -0.000000055 22 6 -0.000000080 -0.000000185 -0.000000115 23 6 -0.000000476 -0.000000347 -0.000000409 24 6 0.000000424 -0.000000369 -0.000000033 25 6 0.000001109 -0.000000461 0.000000215 26 6 0.000000911 -0.000000599 0.000000031 27 6 0.000001558 -0.000000666 0.000000295 28 6 0.000002448 -0.000000609 0.000000676 29 6 0.000002674 -0.000000469 0.000000809 30 6 0.000002012 -0.000000409 0.000000578 31 6 0.000003149 -0.000000706 0.000000869 32 1 -0.000001661 -0.000000211 -0.000000764 33 1 -0.000002563 -0.000000632 -0.000001334 34 1 -0.000001918 0.000001421 -0.000000026 35 1 -0.000000222 0.000002631 0.000001265 36 1 0.000000694 -0.000000199 0.000000173 37 1 -0.000000827 -0.000000416 -0.000000551 38 1 0.000000222 -0.000000634 -0.000000231 39 1 0.000001406 -0.000000771 0.000000157 40 1 0.000003354 -0.000000440 0.000001099 41 1 0.000002162 -0.000000300 0.000000700 42 1 0.000000011 -0.000001090 -0.000000554 43 1 -0.000000882 -0.000001370 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000015 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 25 123 DE= -3.87D-11 DEPred=-5.95D-12 R= 6.49D+00 Trust test= 6.49D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00123 0.00351 0.00515 0.00622 0.00962 Eigenvalues --- 0.01180 0.01334 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01909 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02387 0.02477 0.02482 0.02506 0.02724 Eigenvalues --- 0.02760 0.03765 0.04761 0.05353 0.05535 Eigenvalues --- 0.05742 0.06459 0.06564 0.07331 0.07400 Eigenvalues --- 0.07969 0.08386 0.09153 0.11915 0.12792 Eigenvalues --- 0.14215 0.15817 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16082 0.16130 Eigenvalues --- 0.16154 0.16812 0.20111 0.21418 0.22099 Eigenvalues --- 0.22954 0.23028 0.23277 0.23720 0.23851 Eigenvalues --- 0.24032 0.24431 0.24796 0.24938 0.25006 Eigenvalues --- 0.25253 0.25762 0.25895 0.26241 0.26909 Eigenvalues --- 0.28655 0.29807 0.33054 0.34146 0.34770 Eigenvalues --- 0.34941 0.35421 0.35548 0.35786 0.35869 Eigenvalues --- 0.35893 0.35942 0.35971 0.36155 0.36356 Eigenvalues --- 0.36472 0.36584 0.37021 0.38169 0.41014 Eigenvalues --- 0.41227 0.41547 0.42677 0.42933 0.43132 Eigenvalues --- 0.43843 0.44951 0.45946 0.46331 0.46401 Eigenvalues --- 0.46786 0.47309 0.47550 0.47827 0.50069 Eigenvalues --- 0.50584 0.52239 0.52552 0.52715 0.53507 Eigenvalues --- 0.53945 0.54970 0.55091 0.57094 0.58111 Eigenvalues --- 0.61029 0.67051 1.28822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.01156577D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23219143D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 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1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00000 -0.00000 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00003 -0.00003 -3.08788 D80 0.05481 -0.00000 0.00000 -0.00003 -0.00003 0.05478 D81 0.06415 -0.00000 0.00000 -0.00004 -0.00004 0.06412 D82 -3.07638 -0.00000 0.00000 -0.00003 -0.00003 -3.07641 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-3.504376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233578 5.343779 7.762172 2 9 0 -0.194412 7.364147 1.412225 3 9 0 2.991345 10.101034 4.849272 4 8 0 2.755394 5.899211 5.089573 5 1 0 1.812194 5.708049 5.018232 6 7 0 4.877955 6.224331 1.533470 7 7 0 4.822023 8.232279 2.564651 8 7 0 4.703352 7.230567 3.463962 9 7 0 1.900429 7.716658 8.766761 10 7 0 -0.131173 9.169926 15.925975 11 6 0 4.927760 7.576515 1.427349 12 6 0 4.727056 6.045537 2.830286 13 6 0 4.437392 7.514119 4.849483 14 6 0 2.941738 7.292270 5.172581 15 6 0 2.057497 8.057053 4.146135 16 6 0 1.276719 7.346035 3.235943 17 6 0 0.554445 8.056567 2.294867 18 6 0 0.537346 9.448218 2.270985 19 6 0 1.343641 10.155234 3.146613 20 6 0 2.095431 9.442815 4.036932 21 6 0 2.587093 7.820919 6.500032 22 6 0 2.230952 7.104865 7.620928 23 6 0 1.795342 5.502574 9.373657 24 6 0 1.660194 6.847936 9.749144 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083393 6.438392 12.146895 27 6 0 0.720676 6.909106 13.394992 28 6 0 0.549306 8.281626 13.593527 29 6 0 0.744367 9.176113 12.536724 30 6 0 1.106507 8.695388 11.293535 31 6 0 0.173846 8.771805 14.881148 32 1 0 5.052068 8.090976 0.489003 33 1 0 4.635071 5.108509 3.351011 34 1 0 1.258577 6.267406 3.203874 35 1 0 -0.148972 9.934290 1.583843 36 1 0 2.595201 8.894972 6.619389 37 1 0 1.646567 4.628499 9.985833 38 1 0 1.216319 5.374983 12.012062 39 1 0 0.571058 6.221919 14.214368 40 1 0 0.611044 10.236050 12.695257 41 1 0 1.258941 9.376329 10.469670 42 1 0 4.715619 8.544813 5.032922 43 1 0 5.023335 6.850336 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446618 4.551622 0.965017 0.000000 6 N 6.823842 5.200268 5.438995 4.154134 4.670010 7 N 6.485191 5.219804 3.473200 4.011159 4.631508 8 N 5.304183 5.311832 3.617959 2.865251 3.618371 9 N 2.598219 7.655183 4.714030 4.189964 4.253677 10 N 9.320897 14.625791 11.546014 11.681501 11.607761 11 C 7.236968 5.126595 4.672521 4.576507 5.108068 12 C 5.570763 5.288712 4.851397 3.002206 3.660249 13 C 4.248638 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479170 17 C 6.330096 1.348810 4.079622 4.160378 3.809749 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670653 4.151784 2.852438 2.983367 23 C 1.677543 8.414807 6.560969 4.408220 4.360302 24 C 2.557209 8.556299 6.030203 4.879667 4.868673 25 C 3.983338 9.783432 7.036879 6.335878 6.299929 26 C 4.663357 10.850021 8.385138 7.272696 7.202943 27 C 6.038857 12.026270 9.400728 8.610457 8.532530 28 C 6.743324 12.238424 9.259363 9.102745 9.041785 29 C 6.300863 11.310128 8.062339 8.381072 8.348379 30 C 4.997409 10.055093 6.859810 7.001899 6.985816 31 C 8.165395 13.547288 10.504461 10.525737 10.456955 32 H 8.269822 5.376446 5.224830 5.589614 6.057147 33 H 5.028008 5.671922 5.465522 2.679738 3.332823 34 H 4.752030 2.554217 4.517359 2.435547 1.977692 35 H 8.057361 2.576267 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185844 7.625047 5.178569 5.086249 38 H 4.370053 10.876741 8.763096 7.110867 7.027066 39 H 6.720561 12.875771 10.421629 9.388149 9.293729 40 H 7.134582 11.670621 8.200216 9.014036 8.993457 41 H 4.953980 9.391401 5.925816 6.578386 6.593977 42 H 4.884255 6.213841 2.329951 3.293160 4.059226 43 H 3.905509 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017669 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854643 4.635809 12.033012 16 C 4.138300 3.715540 3.436152 5.578201 12.897505 17 C 4.757053 4.279706 4.388905 6.619111 13.693675 18 C 5.456946 4.463541 4.867933 6.859402 13.674176 19 C 5.526808 4.016911 4.465652 6.151645 12.901860 20 C 4.936435 3.326756 3.467504 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455292 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265277 9.271428 8.354735 2.431134 5.370337 26 C 11.273389 10.441015 9.440602 3.704972 4.818495 27 C 12.587597 11.656248 10.704691 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119041 10.814820 10.088296 4.204653 3.500519 30 C 10.751224 9.498050 8.739863 2.823617 4.818354 31 C 14.379804 13.175460 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047844 34 H 3.986476 4.119160 3.586335 5.784291 13.122800 35 H 6.247906 5.345055 5.864300 7.791806 14.362496 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685714 38 H 11.132379 10.508036 9.416613 4.059978 5.615695 39 H 13.392331 12.562967 11.561334 5.803265 3.480441 40 H 12.604995 11.152426 10.535498 4.841790 3.482104 41 H 10.143373 8.746069 8.096184 2.462907 5.634384 42 H 4.202042 2.490254 2.046712 4.748967 11.939043 43 H 4.000195 3.234112 2.078038 4.614615 11.875701 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982603 3.592242 2.540349 1.555753 0.000000 16 C 4.080960 3.709539 3.552691 2.554554 1.394135 17 C 4.484298 4.662789 4.679486 3.816354 2.384609 18 C 4.846724 5.426299 5.059619 4.341483 2.786105 19 C 4.738309 5.332651 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504813 3.566059 2.556314 3.607067 23 C 8.789601 7.190651 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991596 6.140968 7.019843 26 C 11.444788 10.011485 8.103007 7.267985 8.220773 27 C 12.703129 11.331808 9.338402 8.525724 9.415213 28 C 12.949284 11.760147 9.600239 8.809931 9.569655 29 C 11.978218 10.948847 8.688747 7.912515 8.566130 30 C 10.639337 9.578971 7.349558 6.542392 7.238590 31 C 14.318978 13.167670 10.972415 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198781 4.726861 33 H 3.142801 1.075935 2.841031 3.309729 3.996252 34 H 4.281672 3.495588 3.790407 2.785532 2.174619 35 H 5.599715 6.360163 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918287 6.519019 5.651596 6.784241 38 H 11.430560 9.852915 8.139641 7.309689 8.353077 39 H 13.576584 12.120262 10.213686 9.408489 10.341495 40 H 12.356088 11.481272 9.143632 8.407653 8.940231 41 H 9.922859 9.026748 6.719886 5.935845 6.508861 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676602 4.973369 4.270904 2.989839 22 C 4.494087 5.664216 6.081241 5.487401 4.281285 23 C 6.429530 7.627055 8.221837 7.786357 6.640496 24 C 6.543465 7.632150 7.996568 7.391335 6.289053 25 C 7.848107 8.849335 9.095725 8.427535 7.403941 26 C 8.959144 9.998037 10.338801 9.741033 8.707599 27 C 10.183633 11.160515 11.411583 10.768227 9.791983 28 C 10.425163 11.300903 11.382488 10.643280 9.750250 29 C 9.494056 10.304615 10.271430 9.460021 8.610631 30 C 8.171568 9.038191 9.071775 8.280080 7.361719 31 C 11.783885 12.612331 12.633522 11.873568 11.033575 32 H 4.727988 4.846745 5.039868 5.007642 4.812168 33 H 4.037114 5.143734 6.065548 6.028659 5.070154 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285795 8.490898 9.164002 8.798381 7.666065 38 H 8.994941 10.102121 10.580209 10.072894 8.995710 39 H 11.058363 12.059880 12.371520 11.771281 10.783231 40 H 9.913321 10.626451 10.454260 9.577047 8.820387 41 H 7.513269 8.310565 8.230692 7.364851 6.487238 42 H 4.061063 5.005067 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633327 5.291259 6.670204 7.267160 8.716180 34 H 3.878533 4.599698 6.240137 6.583226 7.950671 35 H 6.010100 7.079271 9.170696 8.914639 9.955210 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051876 5.870073 7.065289 43 H 2.813236 3.526822 5.232945 5.433395 6.755131 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425291 13.664638 13.857841 12.840614 11.518276 33 H 9.578653 10.929145 11.474811 10.773129 9.402136 34 H 8.946371 10.225459 10.606840 9.789131 8.447535 35 H 11.194556 12.223390 12.142957 11.015374 9.868598 36 H 6.234876 7.305225 7.293866 6.206406 4.909551 37 H 2.874555 4.204855 5.250217 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260671 9.410596 9.524252 8.513308 7.227976 43 H 7.753556 9.007579 9.373752 8.572755 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991972 5.008643 3.572870 0.000000 35 H 13.351925 5.625593 7.021262 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292629 6.987956 10.097961 38 H 4.566924 12.444697 9.315186 8.853383 11.462942 39 H 2.665387 14.558793 11.651970 11.032032 13.184471 40 H 2.667073 13.164978 11.392954 10.308045 11.141463 41 H 4.583015 10.754238 8.960348 7.902986 9.013959 42 H 10.847432 4.578905 3.826683 4.525830 6.122993 43 H 10.749845 5.144615 2.779309 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530815 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426228 10.337899 8.855461 43 H 3.372047 6.051968 7.701665 9.822276 9.108608 41 42 43 41 H 0.000000 42 H 6.496019 0.000000 43 H 6.740261 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827637865 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475720228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3170 985. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001084 -0.000000188 -0.000000583 2 9 -0.000001814 0.000002700 0.000000642 3 9 0.000000805 -0.000000092 0.000000284 4 8 -0.000001510 0.000000068 -0.000000591 5 1 -0.000001735 0.000000666 -0.000000315 6 7 -0.000002380 -0.000000327 -0.000001215 7 7 -0.000000952 -0.000000544 -0.000000631 8 7 -0.000001245 -0.000000752 -0.000000957 9 7 0.000000659 -0.000000244 0.000000090 10 7 0.000003713 -0.000000762 0.000001057 11 6 -0.000001713 -0.000000379 -0.000000849 12 6 -0.000002231 -0.000000535 -0.000001026 13 6 -0.000000679 -0.000000862 -0.000000644 14 6 -0.000000777 -0.000000093 -0.000000252 15 6 -0.000000542 0.000000741 0.000000137 16 6 -0.000001276 0.000001391 0.000000176 17 6 -0.000001116 0.000002113 0.000000641 18 6 -0.000000313 0.000002030 0.000000927 19 6 0.000000376 0.000001309 0.000000859 20 6 0.000000348 0.000000822 0.000000535 21 6 0.000000054 -0.000000162 -0.000000178 22 6 -0.000000056 -0.000000270 -0.000000116 23 6 -0.000000493 -0.000000389 -0.000000395 24 6 0.000000397 -0.000000376 0.000000049 25 6 0.000001125 -0.000000423 0.000000178 26 6 0.000000907 -0.000000590 0.000000083 27 6 0.000001580 -0.000000639 0.000000271 28 6 0.000002475 -0.000000639 0.000000612 29 6 0.000002654 -0.000000496 0.000000834 30 6 0.000001992 -0.000000418 0.000000574 31 6 0.000003108 -0.000000676 0.000000921 32 1 -0.000001652 -0.000000215 -0.000000771 33 1 -0.000002587 -0.000000650 -0.000001343 34 1 -0.000001937 0.000001410 -0.000000047 35 1 -0.000000233 0.000002660 0.000001253 36 1 0.000000685 -0.000000166 0.000000193 37 1 -0.000000841 -0.000000426 -0.000000529 38 1 0.000000242 -0.000000650 -0.000000241 39 1 0.000001415 -0.000000779 0.000000170 40 1 0.000003344 -0.000000434 0.000001098 41 1 0.000002150 -0.000000294 0.000000696 42 1 -0.000000003 -0.000001064 -0.000000553 43 1 -0.000000860 -0.000001377 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003713 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000022 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 25 124 DE= 1.64D-11 DEPred=-3.50D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.41048795D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 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1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 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2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 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0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08788 0.00000 0.00000 0.00003 0.00003 -3.08785 D80 0.05478 0.00000 0.00000 0.00003 0.00003 0.05481 D81 0.06412 0.00000 0.00000 0.00003 0.00003 0.06415 D82 -3.07641 0.00000 0.00000 0.00003 0.00003 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-3.036821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233565 5.343779 7.762169 2 9 0 -0.194406 7.364161 1.412213 3 9 0 2.991350 10.101033 4.849274 4 8 0 2.755382 5.899210 5.089570 5 1 0 1.812181 5.708053 5.018230 6 7 0 4.877957 6.224324 1.533475 7 7 0 4.822031 8.232273 2.564657 8 7 0 4.703350 7.230560 3.463966 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131162 9.169924 15.925979 11 6 0 4.927771 7.576509 1.427354 12 6 0 4.727050 6.045531 2.830289 13 6 0 4.437387 7.514113 4.849487 14 6 0 2.941731 7.292269 5.172580 15 6 0 2.057496 8.057056 4.146132 16 6 0 1.276719 7.346042 3.235936 17 6 0 0.554450 8.056578 2.294859 18 6 0 0.537357 9.448229 2.270979 19 6 0 1.343651 10.155241 3.146610 20 6 0 2.095436 9.442818 4.036930 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230944 7.104865 7.620927 23 6 0 1.795333 5.502574 9.373656 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083426 6.438394 12.146904 27 6 0 0.720713 6.909108 13.395002 28 6 0 0.549311 8.281625 13.593530 29 6 0 0.744337 9.176109 12.536718 30 6 0 1.106475 8.695385 11.293528 31 6 0 0.173855 8.771803 14.881152 32 1 0 5.052086 8.090970 0.489010 33 1 0 4.635057 5.108503 3.351013 34 1 0 1.258573 6.267413 3.203866 35 1 0 -0.148958 9.934305 1.583835 36 1 0 2.595195 8.894971 6.619388 37 1 0 1.646554 4.628499 9.985832 38 1 0 1.216379 5.374988 12.012077 39 1 0 0.571122 6.221923 14.214384 40 1 0 0.610990 10.236045 12.695246 41 1 0 1.258882 9.376324 10.469656 42 1 0 4.715617 8.544805 5.032927 43 1 0 5.023326 6.850327 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446622 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154135 4.670014 7 N 6.485190 5.219807 3.473202 4.011160 4.631512 8 N 5.304180 5.311831 3.617960 2.865251 3.618372 9 N 2.598219 7.655190 4.714029 4.189964 4.253677 10 N 9.320897 14.625806 11.546014 11.681501 11.607762 11 C 7.236968 5.126598 4.672524 4.576508 5.108073 12 C 5.570760 5.288710 4.851397 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479173 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694515 22 C 1.766743 6.670659 4.151783 2.852439 2.983367 23 C 1.677543 8.414817 6.560969 4.408220 4.360303 24 C 2.557208 8.556309 6.030203 4.879667 4.868673 25 C 3.983338 9.783443 7.036878 6.335878 6.299930 26 C 4.663357 10.850046 8.385136 7.272696 7.202949 27 C 6.038856 12.026294 9.400726 8.610457 8.532535 28 C 6.743324 12.238437 9.259363 9.102746 9.041786 29 C 6.300862 11.310128 8.062341 8.381073 8.348375 30 C 4.997409 10.055091 6.859812 7.001899 6.985811 31 C 8.165395 13.547302 10.504461 10.525737 10.456955 32 H 8.269822 5.376451 5.224834 5.589617 6.057153 33 H 5.028004 5.671918 5.465521 2.679735 3.332822 34 H 4.752035 2.554217 4.517358 2.435547 1.977696 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185854 7.625046 5.178570 5.086250 38 H 4.370052 10.876775 8.763091 7.110867 7.027077 39 H 6.720560 12.875804 10.421626 9.388150 9.293737 40 H 7.134581 11.670613 8.200220 9.014036 8.993450 41 H 4.953979 9.391386 5.925820 6.578386 6.593967 42 H 4.884251 6.213840 2.329950 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033017 16 C 4.138301 3.715543 3.436151 5.578206 12.897514 17 C 4.757054 4.279709 4.388905 6.619117 13.693687 18 C 5.456948 4.463545 4.867933 6.859408 13.674188 19 C 5.526809 4.016914 4.465652 6.151649 12.901869 20 C 4.936437 3.326759 3.467504 5.038745 12.098830 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273383 10.441007 9.440592 3.704971 4.818495 27 C 12.587591 11.656241 10.704681 4.844014 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119043 10.814824 10.088298 4.204654 3.500518 30 C 10.751226 9.498054 8.739867 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603864 14.047839 34 H 3.986477 4.119162 3.586334 5.784296 13.122809 35 H 6.247908 5.345059 5.864300 7.791813 14.362510 36 H 6.181413 4.673201 4.143822 2.546044 9.701612 37 H 9.188633 8.839948 7.658293 3.329761 7.685711 38 H 11.132368 10.508023 9.416597 4.059976 5.615696 39 H 13.392322 12.562957 11.561321 5.803264 3.480441 40 H 12.605000 11.152435 10.535505 4.841791 3.482103 41 H 10.143379 8.746079 8.096194 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484302 4.662788 4.679486 3.816355 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190648 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019847 26 C 11.444782 10.011476 8.102994 7.267984 8.220781 27 C 12.703124 11.331799 9.338390 8.525723 9.415221 28 C 12.949283 11.760144 9.600234 8.809931 9.569660 29 C 11.978222 10.948849 8.688750 7.912516 8.566131 30 C 10.639341 9.578973 7.349561 6.542393 7.238590 31 C 14.318977 13.167667 10.972411 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281674 3.495586 3.790407 2.785532 2.174619 35 H 5.599719 6.360162 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519015 5.651596 6.784245 38 H 11.430550 9.852901 8.139621 7.309686 8.353087 39 H 13.576576 12.120250 10.213670 9.408488 10.341505 40 H 12.356096 11.481277 9.143640 8.407655 8.940230 41 H 9.922868 9.026755 6.719898 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989840 22 C 4.494091 5.664220 6.081245 5.487403 4.281287 23 C 6.429536 7.627063 8.221844 7.786362 6.640498 24 C 6.543472 7.632158 7.996575 7.391340 6.289056 25 C 7.848115 8.849344 9.095734 8.427540 7.403944 26 C 8.959159 9.998056 10.338820 9.741045 8.707606 27 C 10.183648 11.160534 11.411602 10.768240 9.791990 28 C 10.425171 11.300914 11.382499 10.643287 9.750255 29 C 9.494057 10.304615 10.271431 9.460022 8.610633 30 C 8.171567 9.038189 9.071773 8.280080 7.361720 31 C 11.783894 12.612342 12.633533 11.873576 11.033580 32 H 4.727992 4.846751 5.039875 5.007647 4.812173 33 H 4.037110 5.143730 6.065546 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686816 37 H 7.285802 8.490906 9.164009 8.798385 7.666067 38 H 8.994962 10.102148 10.580234 10.072910 8.995718 39 H 11.058383 12.059906 12.371545 11.771297 10.783240 40 H 9.913317 10.626444 10.454253 9.577044 8.820386 41 H 7.513260 8.310552 8.230680 7.364843 6.487234 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272997 33 H 4.633325 5.291256 6.670199 7.267155 8.716175 34 H 3.878534 4.599702 6.240144 6.583233 7.950679 35 H 6.010101 7.079275 9.170704 8.914647 9.955220 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232937 5.433388 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425287 13.664634 13.857841 12.840619 11.518280 33 H 9.578643 10.929135 11.474806 10.773129 9.402137 34 H 8.946387 10.225475 10.606848 9.789131 8.447534 35 H 11.194578 12.223413 12.142969 11.015375 9.868596 36 H 6.234874 7.305223 7.293867 6.206409 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260656 9.410583 9.524247 8.513312 7.227981 43 H 7.753537 9.007562 9.373744 8.572758 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008646 3.572866 0.000000 35 H 13.351938 5.625600 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828154 37 H 6.580271 10.666582 7.292625 6.987963 10.097969 38 H 4.566925 12.444688 9.315170 8.853405 11.462972 39 H 2.665387 14.558786 11.651957 11.032052 13.184501 40 H 2.667073 13.164986 11.392958 10.308040 11.141455 41 H 4.583015 10.754247 8.960354 7.902977 9.013943 42 H 10.847426 4.578904 3.826683 4.525829 6.122992 43 H 10.749837 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530819 6.313310 4.946017 4.292149 0.000000 41 H 4.103901 4.788133 4.288538 4.944315 2.472272 42 H 2.671266 7.020532 8.426205 10.337880 8.855471 43 H 3.372047 6.051962 7.701635 9.822253 9.108618 41 42 43 41 H 0.000000 42 H 6.496034 0.000000 43 H 6.740276 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825658480 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473740880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2712 1644. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 3 cycles NFock= 3 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 -0.000001092 -0.000000263 -0.000000473 2 9 -0.000001811 0.000002710 0.000000674 3 9 0.000000964 0.000000090 0.000000418 4 8 -0.000001611 0.000000091 -0.000000568 5 1 -0.000001681 0.000000639 -0.000000356 6 7 -0.000002466 -0.000000376 -0.000001121 7 7 -0.000000970 -0.000000593 -0.000000646 8 7 -0.000001235 -0.000000687 -0.000000805 9 7 0.000000642 -0.000000362 0.000000088 10 7 0.000003672 -0.000000738 0.000001126 11 6 -0.000001667 -0.000000358 -0.000000862 12 6 -0.000002180 -0.000000549 -0.000001201 13 6 -0.000000658 -0.000000879 -0.000000751 14 6 -0.000000690 0.000000022 -0.000000283 15 6 -0.000000555 0.000000563 0.000000168 16 6 -0.000001237 0.000001451 0.000000247 17 6 -0.000001138 0.000001966 0.000000599 18 6 -0.000000385 0.000001904 0.000000852 19 6 0.000000372 0.000001872 0.000000814 20 6 0.000000203 0.000000426 0.000000477 21 6 -0.000000028 -0.000000189 0.000000026 22 6 -0.000000078 -0.000000118 -0.000000154 23 6 -0.000000487 -0.000000361 -0.000000431 24 6 0.000000458 -0.000000321 -0.000000148 25 6 0.000001113 -0.000000480 0.000000218 26 6 0.000000888 -0.000000613 0.000000100 27 6 0.000001533 -0.000000540 0.000000309 28 6 0.000002415 -0.000000569 0.000000771 29 6 0.000002663 -0.000000560 0.000000913 30 6 0.000002003 -0.000000339 0.000000618 31 6 0.000003236 -0.000000803 0.000000604 32 1 -0.000001663 -0.000000207 -0.000000763 33 1 -0.000002556 -0.000000630 -0.000001343 34 1 -0.000001914 0.000001435 -0.000000033 35 1 -0.000000215 0.000002652 0.000001261 36 1 0.000000700 -0.000000245 0.000000165 37 1 -0.000000823 -0.000000397 -0.000000557 38 1 0.000000210 -0.000000641 -0.000000244 39 1 0.000001397 -0.000000771 0.000000124 40 1 0.000003377 -0.000000458 0.000001082 41 1 0.000002181 -0.000000306 0.000000695 42 1 0.000000005 -0.000001104 -0.000000555 43 1 -0.000000892 -0.000001363 -0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003672 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000051 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= -3.18D-12 DEPred=-3.04D-12 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.50323467D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60194 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 -0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A40 2.03511 0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 0.00000 0.00000 0.00001 0.00001 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00001 -0.00001 -0.11288 D20 1.75915 -0.00000 0.00000 -0.00001 -0.00001 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24445 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83855 D26 0.00799 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0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10488 D46 -3.02667 -0.00000 0.00000 -0.00001 -0.00001 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00001 0.00001 0.08639 D72 -3.11472 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D78 -0.00115 -0.00000 0.00000 -0.00001 -0.00001 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00009 -0.00009 -3.08794 D80 0.05481 -0.00000 0.00000 -0.00008 -0.00008 0.05472 D81 0.06415 -0.00000 0.00000 -0.00009 -0.00009 0.06406 D82 -3.07638 -0.00000 0.00000 -0.00009 -0.00009 -3.07647 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00001 -0.00001 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.444683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233599 5.343780 7.762175 2 9 0 -0.194424 7.364119 1.412245 3 9 0 2.991335 10.101035 4.849267 4 8 0 2.755415 5.899211 5.089577 5 1 0 1.812218 5.708042 5.018237 6 7 0 4.877956 6.224343 1.533464 7 7 0 4.822009 8.232293 2.564642 8 7 0 4.703356 7.230581 3.463956 9 7 0 1.900437 7.716658 8.766762 10 7 0 -0.131191 9.169929 15.925966 11 6 0 4.927747 7.576528 1.427340 12 6 0 4.727067 6.045550 2.830280 13 6 0 4.437400 7.514132 4.849477 14 6 0 2.941750 7.292271 5.172583 15 6 0 2.057497 8.057046 4.146140 16 6 0 1.276719 7.346020 3.235954 17 6 0 0.554433 8.056545 2.294881 18 6 0 0.537324 9.448197 2.270998 19 6 0 1.343619 10.155221 3.146619 20 6 0 2.095420 9.442808 4.036934 21 6 0 2.587105 7.820920 6.500033 22 6 0 2.230965 7.104866 7.620930 23 6 0 1.795358 5.502575 9.373659 24 6 0 1.660201 6.847936 9.749144 25 6 0 1.278791 7.323853 11.084017 26 6 0 1.083328 6.438388 12.146878 27 6 0 0.720607 6.909103 13.394973 28 6 0 0.549299 8.281629 13.593523 29 6 0 0.744426 9.176119 12.536735 30 6 0 1.106571 8.695394 11.293549 31 6 0 0.173833 8.771808 14.881141 32 1 0 5.052042 8.090990 0.488993 33 1 0 4.635096 5.108522 3.351007 34 1 0 1.258584 6.267391 3.203886 35 1 0 -0.149003 9.934262 1.583860 36 1 0 2.595207 8.894973 6.619389 37 1 0 1.646590 4.628498 9.985836 38 1 0 1.216201 5.374974 12.012033 39 1 0 0.570936 6.221912 14.214335 40 1 0 0.611152 10.236062 12.695280 41 1 0 1.259056 9.376338 10.469695 42 1 0 4.715620 8.544828 5.032915 43 1 0 5.023351 6.850354 5.481694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092156 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799901 4.446614 4.551622 0.965017 0.000000 6 N 6.823845 5.200271 5.438992 4.154134 4.670007 7 N 6.485193 5.219804 3.473194 4.011157 4.631503 8 N 5.304187 5.311835 3.617957 2.865251 3.618369 9 N 2.598218 7.655171 4.714030 4.189963 4.253676 10 N 9.320898 14.625767 11.546012 11.681500 11.607759 11 C 7.236970 5.126596 4.672517 4.576505 5.108063 12 C 5.570768 5.288717 4.851395 3.002207 3.660248 13 C 4.248644 5.769823 2.963642 2.344076 3.190928 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524217 3.609083 2.354641 2.456302 2.517645 16 C 5.040959 2.343182 3.623920 2.777718 2.479166 17 C 6.330087 1.348810 4.079622 4.160377 3.809745 18 C 7.062338 2.369872 3.618818 5.045752 4.812633 19 C 6.726469 3.628206 2.370003 4.886909 4.847674 20 C 5.540627 4.056270 1.376885 3.755094 3.871903 21 C 2.802533 5.816456 2.843828 2.389704 2.694517 22 C 1.766743 6.670644 4.151784 2.852438 2.983367 23 C 1.677543 8.414790 6.560970 4.408219 4.360299 24 C 2.557209 8.556282 6.030204 4.879666 4.868670 25 C 3.983338 9.783413 7.036879 6.335878 6.299927 26 C 4.663358 10.849975 8.385141 7.272695 7.202930 27 C 6.038857 12.026225 9.400730 8.610455 8.532519 28 C 6.743325 12.238402 9.259362 9.102745 9.041783 29 C 6.300864 11.310131 8.062335 8.381073 8.348387 30 C 4.997410 10.055100 6.859805 7.001900 6.985825 31 C 8.165396 13.547264 10.504459 10.525736 10.456952 32 H 8.269822 5.376444 5.224824 5.589612 6.057141 33 H 5.028015 5.671929 5.465521 2.679741 3.332825 34 H 4.752022 2.554217 4.517359 2.435547 1.977688 35 H 8.057351 2.576267 4.533478 6.083366 5.788115 36 H 3.748025 6.102451 2.178264 3.367578 3.651478 37 H 2.408501 9.185826 7.625047 5.178567 5.086245 38 H 4.370053 10.876675 8.763103 7.110865 7.027045 39 H 6.720561 12.875711 10.421633 9.388147 9.293711 40 H 7.134583 11.670642 8.200209 9.014037 8.993471 41 H 4.953981 9.391434 5.925807 6.578388 6.593996 42 H 4.884260 6.213844 2.329950 3.293160 4.059226 43 H 3.905518 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963242 6.875155 6.017672 0.000000 10 N 15.521345 14.280698 13.506873 7.582461 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204863 1.344026 6.784118 14.312980 13 C 3.585191 2.425727 1.439029 4.671436 12.095548 14 C 4.258233 3.349682 2.454887 3.765974 11.340363 15 C 4.259092 3.189730 2.854644 4.635804 12.033003 16 C 4.138302 3.715539 3.436154 5.578192 12.897491 17 C 4.757055 4.279704 4.388908 6.619100 13.693655 18 C 5.456947 4.463539 4.867935 6.859391 13.674155 19 C 5.526808 4.016908 4.465653 6.151637 12.901844 20 C 4.936434 3.326752 3.467503 5.038738 12.098816 21 C 5.697707 4.544373 3.747637 2.370747 9.902382 22 C 6.696202 5.792292 4.838280 1.340324 8.877944 23 C 8.455295 7.935660 6.809336 2.298158 7.752020 24 C 8.845350 7.970605 6.993625 1.333216 6.837680 25 C 10.265281 9.271430 8.354740 2.431134 5.370337 26 C 11.273401 10.441028 9.440620 3.704973 4.818494 27 C 12.587607 11.656260 10.704707 4.844015 3.498974 28 C 12.977470 11.827709 10.998592 5.044045 2.586974 29 C 12.119036 10.814811 10.088289 4.204651 3.500518 30 C 10.751218 9.498040 8.739855 2.823615 4.818354 31 C 14.379807 13.175461 12.379179 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226647 2.126159 6.603872 14.047851 34 H 3.986479 4.119159 3.586338 5.784283 13.122786 35 H 6.247908 5.345054 5.864302 7.791794 14.362470 36 H 6.181411 4.673196 4.143821 2.546044 9.701610 37 H 9.188636 8.839952 7.658301 3.329761 7.685717 38 H 11.132398 10.508060 9.416642 4.059981 5.615694 39 H 13.392346 12.562986 11.561357 5.803266 3.480441 40 H 12.604985 11.152409 10.535483 4.841788 3.482104 41 H 10.143360 8.746047 8.096164 2.462904 5.634384 42 H 4.202042 2.490254 2.046712 4.748972 11.939049 43 H 4.000194 3.234113 2.078038 4.614623 11.875712 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248744 3.198133 1.546153 0.000000 15 C 3.982600 3.592243 2.540350 1.555753 0.000000 16 C 4.080959 3.709542 3.552693 2.554554 1.394135 17 C 4.484297 4.662792 4.679488 3.816354 2.384609 18 C 4.846722 5.426302 5.059620 4.341483 2.786105 19 C 4.738307 5.332653 4.409825 3.854223 2.431255 20 C 4.279609 4.463512 3.140841 2.575030 1.390575 21 C 5.592008 4.604179 2.498408 1.472198 2.424264 22 C 6.771680 5.504816 3.566062 2.556314 3.607063 23 C 8.789604 7.190657 5.612038 4.708107 5.824174 24 C 8.969956 7.610530 5.671277 4.773333 5.745733 25 C 10.326187 9.035975 6.991602 6.140968 7.019836 26 C 11.444798 10.011501 8.103029 7.267987 8.220758 27 C 12.703139 11.331822 9.338421 8.525726 9.415199 28 C 12.949285 11.760152 9.600245 8.809931 9.569647 29 C 11.978211 10.948843 8.688739 7.912513 8.566129 30 C 10.639329 9.578966 7.349548 6.542389 7.238591 31 C 14.318979 13.167675 10.972421 10.203259 10.922423 32 H 1.077318 3.125869 4.441213 5.198778 4.726857 33 H 3.142801 1.075935 2.841031 3.309731 3.996255 34 H 4.281671 3.495593 3.790409 2.785532 2.174619 35 H 5.599714 6.360166 6.128326 5.423265 3.867539 36 H 5.842637 5.198210 2.903959 2.186777 2.666123 37 H 9.628329 7.918292 6.519025 5.651595 6.784234 38 H 11.430579 9.852941 8.139676 7.309694 8.353057 39 H 13.576599 12.120282 10.213713 9.408492 10.341477 40 H 12.356074 11.481261 9.143615 8.407649 8.940236 41 H 9.922842 9.026734 6.719861 5.935840 6.508870 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811417 2.398481 1.384452 0.000000 20 C 2.389217 2.707603 2.355042 1.365796 0.000000 21 C 3.549205 4.676599 4.973366 4.270902 2.989838 22 C 4.494080 5.664208 6.081233 5.487396 4.281282 23 C 6.429518 7.627041 8.221823 7.786348 6.640490 24 C 6.543454 7.632135 7.996554 7.391325 6.289047 25 C 7.848095 8.849319 9.095709 8.427523 7.403934 26 C 8.959116 9.998000 10.338765 9.741009 8.707586 27 C 10.183606 11.160478 11.411547 10.768203 9.791970 28 C 10.425149 11.300884 11.382469 10.643265 9.750242 29 C 9.494058 10.304616 10.271431 9.460019 8.610629 30 C 8.171572 9.038197 9.071779 8.280082 7.361719 31 C 11.783871 12.612311 12.633501 11.873553 11.033565 32 H 4.727985 4.846742 5.039865 5.007637 4.812163 33 H 4.037120 5.143740 6.065553 6.028663 5.070156 34 H 1.079258 2.126780 3.392347 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361032 36 H 3.947822 4.854800 4.842463 3.900619 2.686817 37 H 7.285783 8.490883 9.163988 8.798372 7.666059 38 H 8.994901 10.102069 10.580160 10.072863 8.995693 39 H 11.058327 12.059831 12.371473 11.771249 10.783215 40 H 9.913333 10.626467 10.454274 9.577054 8.820389 41 H 7.513290 8.310592 8.230717 7.364867 6.487245 42 H 4.061065 5.005070 5.089442 4.185913 2.943432 43 H 4.396168 5.619778 6.097688 5.469475 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551318 1.467603 0.000000 26 C 6.004964 4.716510 3.012221 2.499928 1.397113 27 C 7.201071 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455525 5.537602 4.960287 3.745630 2.413882 30 C 5.092590 4.157183 3.788734 2.470788 1.398102 31 C 8.773314 7.727946 6.606783 5.678729 4.211372 32 H 6.502419 7.732751 9.810361 9.939827 11.272997 33 H 4.633329 5.291264 6.670212 7.267167 8.716187 34 H 3.878531 4.599692 6.240126 6.583215 7.950660 35 H 6.010097 7.079262 9.170680 8.914622 9.955191 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819434 3.473711 1.077452 2.232065 2.933635 38 H 6.184187 4.827428 2.704205 2.736315 2.159458 39 H 8.132172 6.856260 5.044681 4.638571 3.393261 40 H 6.936741 6.178771 5.902661 4.610815 3.394535 41 H 4.465564 3.770897 4.061399 2.659498 2.142540 42 H 2.684596 3.865853 6.051883 5.870080 7.065297 43 H 2.813238 3.526829 5.232956 5.433406 6.755143 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413045 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428009 2.446484 3.707649 32 H 12.425299 13.664645 13.857840 12.840606 11.518267 33 H 9.578671 10.929162 11.474819 10.773127 9.402133 34 H 8.946343 10.225432 10.606827 9.789133 8.447541 35 H 11.194513 12.223347 12.142933 11.015375 9.868603 36 H 6.234879 7.305228 7.293866 6.206402 4.909546 37 H 2.874555 4.204857 5.250221 5.291677 4.305970 38 H 1.080133 2.124073 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866008 3.401500 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385327 2.139529 1.079662 42 H 8.260696 9.410619 9.524259 8.513297 7.227962 43 H 7.753590 9.007610 9.373764 8.572747 7.247275 31 32 33 34 35 31 C 0.000000 32 H 15.211652 0.000000 33 H 12.894437 4.154526 0.000000 34 H 11.991959 5.008641 3.572878 0.000000 35 H 13.351899 5.625590 7.021267 4.248733 0.000000 36 H 8.610155 6.653133 5.401914 4.511807 5.828153 37 H 6.580277 10.666582 7.292636 6.987944 10.097945 38 H 4.566923 12.444712 9.315214 8.853341 11.462883 39 H 2.665387 14.558804 11.651993 11.031995 13.184414 40 H 2.667073 13.164964 11.392946 10.308058 11.141480 41 H 4.583014 10.754222 8.960336 7.903008 9.013988 42 H 10.847438 4.578905 3.826682 4.525832 6.122995 43 H 10.749856 5.144615 2.779307 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585792 2.201803 0.000000 39 H 8.302177 4.645020 2.446182 0.000000 40 H 6.530807 6.313318 4.946017 4.292149 0.000000 41 H 4.103885 4.788141 4.288538 4.944314 2.472272 42 H 2.671264 7.020542 8.426268 10.337931 8.855437 43 H 3.372047 6.051979 7.701718 9.822319 9.108586 41 42 43 41 H 0.000000 42 H 6.495985 0.000000 43 H 6.740228 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355782 0.0584257 0.0556270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0831091579 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0479173911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000083 -0.000046 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 939. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3381 1151. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 939. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2834 1363. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001094 -0.000000164 -0.000000637 2 9 -0.000001815 0.000002699 0.000000629 3 9 0.000000691 -0.000000192 0.000000190 4 8 -0.000001473 0.000000030 -0.000000614 5 1 -0.000001748 0.000000687 -0.000000293 6 7 -0.000002436 -0.000000292 -0.000001238 7 7 -0.000000860 -0.000000515 -0.000000652 8 7 -0.000001364 -0.000000787 -0.000001032 9 7 0.000000675 -0.000000192 0.000000077 10 7 0.000003727 -0.000000769 0.000001032 11 6 -0.000001721 -0.000000365 -0.000000836 12 6 -0.000002115 -0.000000578 -0.000000955 13 6 -0.000000697 -0.000000859 -0.000000592 14 6 -0.000000812 -0.000000125 -0.000000198 15 6 -0.000000549 0.000000866 0.000000097 16 6 -0.000001288 0.000001337 0.000000162 17 6 -0.000001135 0.000002158 0.000000620 18 6 -0.000000278 0.000002137 0.000000969 19 6 0.000000404 0.000001013 0.000000904 20 6 0.000000444 0.000001045 0.000000576 21 6 0.000000087 -0.000000161 -0.000000282 22 6 -0.000000033 -0.000000306 -0.000000115 23 6 -0.000000479 -0.000000407 -0.000000370 24 6 0.000000352 -0.000000419 0.000000188 25 6 0.000001123 -0.000000396 0.000000159 26 6 0.000000917 -0.000000595 0.000000074 27 6 0.000001608 -0.000000726 0.000000246 28 6 0.000002495 -0.000000653 0.000000568 29 6 0.000002660 -0.000000446 0.000000761 30 6 0.000001986 -0.000000454 0.000000545 31 6 0.000003045 -0.000000613 0.000001084 32 1 -0.000001650 -0.000000220 -0.000000769 33 1 -0.000002604 -0.000000660 -0.000001340 34 1 -0.000001942 0.000001397 -0.000000051 35 1 -0.000000233 0.000002664 0.000001249 36 1 0.000000681 -0.000000133 0.000000199 37 1 -0.000000860 -0.000000436 -0.000000513 38 1 0.000000263 -0.000000642 -0.000000234 39 1 0.000001425 -0.000000786 0.000000194 40 1 0.000003326 -0.000000416 0.000001103 41 1 0.000002131 -0.000000290 0.000000697 42 1 -0.000000014 -0.000001054 -0.000000556 43 1 -0.000000841 -0.000001382 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003727 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000056 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= 1.41D-11 DEPred=-2.44D-11 R=-5.77D-01 Trust test=-5.77D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.41370623D-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: 0.46305 0.53695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60194 -0.00000 -0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 -0.00000 0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 -0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 -0.00000 0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 -0.00000 0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R28 2.61624 -0.00000 -0.00000 0.00000 -0.00000 2.61623 R29 2.05230 0.00000 -0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 -0.00000 0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 -0.00000 0.00000 2.04222 R33 2.65186 0.00000 -0.00000 0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 -0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 -0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 -0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 -0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 -0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 -0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 -0.00000 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0.00001 0.00000 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08794 0.00000 0.00005 -0.00000 0.00005 -3.08789 D80 0.05472 0.00000 0.00005 -0.00000 0.00005 0.05477 D81 0.06406 0.00000 0.00005 -0.00000 0.00005 0.06410 D82 -3.07647 0.00000 0.00005 -0.00000 0.00005 -3.07642 D83 -3.13843 -0.00000 -0.00000 0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 -0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 -0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13935 -0.00000 -0.00000 0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 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=-2.349862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233581 5.343780 7.762172 2 9 0 -0.194414 7.364142 1.412226 3 9 0 2.991342 10.101034 4.849271 4 8 0 2.755397 5.899210 5.089573 5 1 0 1.812197 5.708048 5.018233 6 7 0 4.877957 6.224334 1.533470 7 7 0 4.822022 8.232282 2.564651 8 7 0 4.703352 7.230570 3.463962 9 7 0 1.900430 7.716658 8.766761 10 7 0 -0.131174 9.169926 15.925974 11 6 0 4.927761 7.576518 1.427348 12 6 0 4.727058 6.045540 2.830285 13 6 0 4.437392 7.514122 4.849483 14 6 0 2.941739 7.292270 5.172581 15 6 0 2.057496 8.057052 4.146135 16 6 0 1.276719 7.346032 3.235944 17 6 0 0.554442 8.056563 2.294868 18 6 0 0.537341 9.448214 2.270987 19 6 0 1.343636 10.155232 3.146613 20 6 0 2.095428 9.442813 4.036932 21 6 0 2.587094 7.820919 6.500032 22 6 0 2.230954 7.104865 7.620928 23 6 0 1.795345 5.502574 9.373657 24 6 0 1.660195 6.847937 9.749144 25 6 0 1.278789 7.323853 11.084018 26 6 0 1.083381 6.438391 12.146892 27 6 0 0.720664 6.909105 13.394989 28 6 0 0.549306 8.281627 13.593527 29 6 0 0.744379 9.176114 12.536726 30 6 0 1.106520 8.695390 11.293538 31 6 0 0.173845 8.771805 14.881147 32 1 0 5.052068 8.090980 0.489003 33 1 0 4.635075 5.108512 3.351010 34 1 0 1.258578 6.267403 3.203874 35 1 0 -0.148979 9.934285 1.583846 36 1 0 2.595200 8.894972 6.619388 37 1 0 1.646570 4.628499 9.985834 38 1 0 1.216297 5.374982 12.012056 39 1 0 0.571036 6.221918 14.214361 40 1 0 0.611066 10.236053 12.695262 41 1 0 1.258963 9.376331 10.469675 42 1 0 4.715617 8.544816 5.032922 43 1 0 5.023337 6.850340 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823843 5.200270 5.438994 4.154135 4.670012 7 N 6.485191 5.219806 3.473199 4.011159 4.631509 8 N 5.304183 5.311833 3.617959 2.865251 3.618371 9 N 2.598218 7.655182 4.714029 4.189964 4.253676 10 N 9.320897 14.625789 11.546013 11.681500 11.607760 11 C 7.236969 5.126598 4.672521 4.576507 5.108069 12 C 5.570763 5.288713 4.851396 3.002206 3.660250 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354640 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479170 17 C 6.330095 1.348810 4.079622 4.160378 3.809749 18 C 7.062345 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628206 2.370003 4.886909 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670653 4.151783 2.852438 2.983367 23 C 1.677543 8.414806 6.560969 4.408219 4.360301 24 C 2.557209 8.556297 6.030203 4.879667 4.868672 25 C 3.983338 9.783430 7.036878 6.335878 6.299929 26 C 4.663357 10.850014 8.385138 7.272696 7.202940 27 C 6.038857 12.026264 9.400728 8.610456 8.532527 28 C 6.743324 12.238422 9.259363 9.102745 9.041784 29 C 6.300863 11.310131 8.062338 8.381073 8.348381 30 C 4.997409 10.055097 6.859808 7.001899 6.985817 31 C 8.165395 13.547286 10.504460 10.525737 10.456954 32 H 8.269823 5.376449 5.224830 5.589615 6.057149 33 H 5.028009 5.671923 5.465521 2.679738 3.332823 34 H 4.752030 2.554217 4.517359 2.435547 1.977693 35 H 8.057360 2.576268 4.533478 6.083367 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408501 9.185843 7.625046 5.178569 5.086247 38 H 4.370052 10.876730 8.763096 7.110866 7.027062 39 H 6.720560 12.875762 10.421629 9.388149 9.293725 40 H 7.134582 11.670628 8.200214 9.014037 8.993460 41 H 4.953980 9.391410 5.925814 6.578387 6.593981 42 H 4.884255 6.213842 2.329950 3.293160 4.059226 43 H 3.905510 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033011 16 C 4.138302 3.715541 3.436152 5.578201 12.897504 17 C 4.757055 4.279707 4.388906 6.619110 13.693673 18 C 5.456948 4.463543 4.867934 6.859401 13.674173 19 C 5.526809 4.016912 4.465652 6.151644 12.901858 20 C 4.936436 3.326756 3.467504 5.038742 12.098824 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455293 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265278 9.271428 8.354735 2.431134 5.370336 26 C 11.273391 10.441017 9.440605 3.704972 4.818494 27 C 12.587598 11.656250 10.704693 4.844015 3.498974 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119040 10.814818 10.088294 4.204653 3.500518 30 C 10.751223 9.498047 8.739861 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047844 34 H 3.986478 4.119161 3.586336 5.784291 13.122799 35 H 6.247909 5.345057 5.864301 7.791805 14.362493 36 H 6.181412 4.673199 4.143821 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685714 38 H 11.132382 10.508040 9.416618 4.059979 5.615695 39 H 13.392333 12.562970 11.561337 5.803265 3.480441 40 H 12.604993 11.152422 10.535494 4.841790 3.482103 41 H 10.143370 8.746064 8.096179 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939042 43 H 4.000194 3.234112 2.078038 4.614614 11.875701 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709539 3.552692 2.554554 1.394135 17 C 4.484300 4.662790 4.679487 3.816354 2.384609 18 C 4.846726 5.426300 5.059619 4.341483 2.786105 19 C 4.738311 5.332652 4.409825 3.854222 2.431255 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607067 23 C 8.789602 7.190652 5.612031 4.708107 5.824179 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991596 6.140968 7.019843 26 C 11.444789 10.011487 8.103010 7.267985 8.220771 27 C 12.703131 11.331809 9.338404 8.525724 9.415211 28 C 12.949283 11.760147 9.600239 8.809931 9.569654 29 C 11.978216 10.948846 8.688744 7.912515 8.566131 30 C 10.639335 9.578969 7.349554 6.542391 7.238591 31 C 14.318978 13.167670 10.972415 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281674 3.495589 3.790408 2.785532 2.174619 35 H 5.599718 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918288 6.519019 5.651596 6.784240 38 H 11.430563 9.852919 8.139646 7.309690 8.353073 39 H 13.576586 12.120265 10.213689 9.408489 10.341492 40 H 12.356086 11.481269 9.143627 8.407652 8.940233 41 H 9.922856 9.026745 6.719880 5.935844 6.508864 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973368 4.270904 2.989839 22 C 4.494087 5.664215 6.081240 5.487400 4.281285 23 C 6.429529 7.627054 8.221835 7.786356 6.640495 24 C 6.543464 7.632148 7.996566 7.391334 6.289052 25 C 7.848107 8.849333 9.095723 8.427533 7.403940 26 C 8.959140 9.998031 10.338795 9.741029 8.707597 27 C 10.183629 11.160509 11.411577 10.768223 9.791981 28 C 10.425162 11.300901 11.382486 10.643277 9.750249 29 C 9.494059 10.304617 10.271432 9.460021 8.610631 30 C 8.171570 9.038194 9.071777 8.280081 7.361720 31 C 11.783884 12.612329 12.633519 11.873566 11.033573 32 H 4.727990 4.846748 5.039872 5.007644 4.812169 33 H 4.037114 5.143734 6.065549 6.028659 5.070154 34 H 1.079258 2.126780 3.392347 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842463 3.900619 2.686817 37 H 7.285794 8.490896 9.164000 8.798379 7.666064 38 H 8.994934 10.102112 10.580200 10.072889 8.995707 39 H 11.058358 12.059872 12.371512 11.771275 10.783228 40 H 9.913325 10.626456 10.454264 9.577049 8.820388 41 H 7.513275 8.310572 8.230698 7.364855 6.487240 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670204 7.267160 8.716180 34 H 3.878533 4.599698 6.240136 6.583226 7.950671 35 H 6.010099 7.079270 9.170693 8.914637 9.955208 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819434 3.473712 1.077452 2.232065 2.933634 38 H 6.184182 4.827425 2.704205 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870072 7.065289 43 H 2.813236 3.526822 5.232945 5.433395 6.755131 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664639 13.857841 12.840613 11.518274 33 H 9.578655 10.929147 11.474812 10.773128 9.402135 34 H 8.946368 10.225456 10.606840 9.789133 8.447538 35 H 11.194549 12.223383 12.142954 11.015376 9.868600 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204855 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260674 9.410598 9.524252 8.513304 7.227971 43 H 7.753561 9.007583 9.373752 8.572752 7.247282 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991971 5.008645 3.572871 0.000000 35 H 13.351921 5.625597 7.021262 4.248734 0.000000 36 H 8.610156 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292630 6.987955 10.097959 38 H 4.566924 12.444699 9.315190 8.853376 11.462932 39 H 2.665387 14.558795 11.651973 11.032027 13.184461 40 H 2.667073 13.164976 11.392952 10.308050 11.141468 41 H 4.583014 10.754235 8.960345 7.902993 9.013965 42 H 10.847431 4.578904 3.826683 4.525831 6.122993 43 H 10.749845 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201806 0.000000 39 H 8.302173 4.645019 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103893 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426233 10.337903 8.855454 43 H 3.372047 6.051969 7.701673 9.822283 9.108602 41 42 43 41 H 0.000000 42 H 6.496011 0.000000 43 H 6.740253 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827891796 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475974173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2991 2899. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2240 2120. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001076 -0.000000259 -0.000000589 2 9 -0.000001805 0.000002719 0.000000677 3 9 0.000000853 -0.000000033 0.000000317 4 8 -0.000001556 0.000000067 -0.000000581 5 1 -0.000001711 0.000000662 -0.000000335 6 7 -0.000002457 -0.000000351 -0.000001143 7 7 -0.000000939 -0.000000557 -0.000000672 8 7 -0.000001273 -0.000000704 -0.000000855 9 7 0.000000636 -0.000000244 0.000000130 10 7 0.000003704 -0.000000767 0.000001045 11 6 -0.000001677 -0.000000360 -0.000000837 12 6 -0.000002167 -0.000000584 -0.000001161 13 6 -0.000000670 -0.000000871 -0.000000716 14 6 -0.000000690 -0.000000074 -0.000000337 15 6 -0.000000584 0.000000774 0.000000124 16 6 -0.000001276 0.000001373 0.000000212 17 6 -0.000001125 0.000002084 0.000000587 18 6 -0.000000251 0.000002171 0.000000987 19 6 0.000000378 0.000001139 0.000000855 20 6 0.000000222 0.000000841 0.000000439 21 6 0.000000030 -0.000000141 -0.000000118 22 6 -0.000000083 -0.000000238 -0.000000110 23 6 -0.000000503 -0.000000359 -0.000000348 24 6 0.000000412 -0.000000394 0.000000022 25 6 0.000001113 -0.000000454 0.000000208 26 6 0.000000914 -0.000000587 0.000000031 27 6 0.000001585 -0.000000757 0.000000257 28 6 0.000002466 -0.000000625 0.000000614 29 6 0.000002680 -0.000000431 0.000000737 30 6 0.000002006 -0.000000427 0.000000565 31 6 0.000003094 -0.000000632 0.000001044 32 1 -0.000001657 -0.000000213 -0.000000760 33 1 -0.000002573 -0.000000640 -0.000001338 34 1 -0.000001919 0.000001413 -0.000000036 35 1 -0.000000216 0.000002631 0.000001268 36 1 0.000000692 -0.000000161 0.000000179 37 1 -0.000000837 -0.000000423 -0.000000538 38 1 0.000000235 -0.000000632 -0.000000228 39 1 0.000001410 -0.000000775 0.000000181 40 1 0.000003341 -0.000000423 0.000001109 41 1 0.000002150 -0.000000299 0.000000703 42 1 -0.000000004 -0.000001078 -0.000000550 43 1 -0.000000874 -0.000001380 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000001150 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 0.000000023 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= -9.55D-12 DEPred=-2.35D-11 R= 4.06D-01 Trust test= 4.06D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.60121089D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 -0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05610 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 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2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 -0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 -0.00000 0.00000 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D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08789 0.00000 0.00000 0.00001 0.00001 -3.08788 D80 0.05477 0.00000 0.00000 0.00001 0.00001 0.05478 D81 0.06410 0.00000 0.00000 0.00001 0.00001 0.06412 D82 -3.07642 0.00000 0.00000 0.00001 0.00001 -3.07641 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.994601D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233575 5.343779 7.762171 2 9 0 -0.194411 7.364148 1.412221 3 9 0 2.991344 10.101034 4.849272 4 8 0 2.755391 5.899210 5.089572 5 1 0 1.812192 5.708049 5.018232 6 7 0 4.877958 6.224331 1.533472 7 7 0 4.822025 8.232279 2.564653 8 7 0 4.703351 7.230567 3.463963 9 7 0 1.900428 7.716657 8.766761 10 7 0 -0.131170 9.169926 15.925976 11 6 0 4.927765 7.576515 1.427351 12 6 0 4.727056 6.045537 2.830287 13 6 0 4.437390 7.514119 4.849484 14 6 0 2.941736 7.292269 5.172581 15 6 0 2.057496 8.057053 4.146134 16 6 0 1.276719 7.346035 3.235941 17 6 0 0.554445 8.056568 2.294864 18 6 0 0.537347 9.448219 2.270984 19 6 0 1.343641 10.155234 3.146612 20 6 0 2.095431 9.442815 4.036931 21 6 0 2.587091 7.820919 6.500031 22 6 0 2.230950 7.104865 7.620928 23 6 0 1.795341 5.502574 9.373657 24 6 0 1.660193 6.847936 9.749144 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083396 6.438392 12.146896 27 6 0 0.720681 6.909106 13.394994 28 6 0 0.549308 8.281626 13.593528 29 6 0 0.744365 9.176112 12.536723 30 6 0 1.106504 8.695388 11.293535 31 6 0 0.173849 8.771805 14.881149 32 1 0 5.052075 8.090977 0.489006 33 1 0 4.635068 5.108509 3.351011 34 1 0 1.258577 6.267406 3.203871 35 1 0 -0.148972 9.934292 1.583842 36 1 0 2.595198 8.894971 6.619388 37 1 0 1.646565 4.628499 9.985833 38 1 0 1.216325 5.374984 12.012064 39 1 0 0.571066 6.221920 14.214370 40 1 0 0.611040 10.236050 12.695256 41 1 0 1.258936 9.376328 10.469668 42 1 0 4.715617 8.544812 5.032924 43 1 0 5.023333 6.850335 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092170 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799903 4.446620 4.551622 0.965017 0.000000 6 N 6.823842 5.200270 5.438995 4.154135 4.670013 7 N 6.485191 5.219807 3.473200 4.011160 4.631510 8 N 5.304182 5.311833 3.617959 2.865251 3.618372 9 N 2.598218 7.655186 4.714029 4.189964 4.253676 10 N 9.320897 14.625796 11.546014 11.681501 11.607761 11 C 7.236969 5.126599 4.672522 4.576508 5.108071 12 C 5.570762 5.288712 4.851397 3.002206 3.660251 13 C 4.248637 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517648 16 C 5.040969 2.343182 3.623920 2.777719 2.479172 17 C 6.330098 1.348810 4.079622 4.160378 3.809750 18 C 7.062348 2.369872 3.618818 5.045753 4.812637 19 C 6.726475 3.628205 2.370003 4.886908 4.847676 20 C 5.540631 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694515 22 C 1.766743 6.670655 4.151783 2.852439 2.983367 23 C 1.677543 8.414810 6.560969 4.408220 4.360301 24 C 2.557209 8.556302 6.030203 4.879667 4.868672 25 C 3.983338 9.783435 7.036878 6.335879 6.299929 26 C 4.663357 10.850026 8.385137 7.272696 7.202943 27 C 6.038857 12.026275 9.400728 8.610457 8.532530 28 C 6.743324 12.238428 9.259363 9.102746 9.041785 29 C 6.300863 11.310131 8.062339 8.381073 8.348379 30 C 4.997409 10.055095 6.859810 7.001899 6.985815 31 C 8.165395 13.547292 10.504461 10.525737 10.456954 32 H 8.269823 5.376450 5.224831 5.589616 6.057151 33 H 5.028007 5.671921 5.465521 2.679737 3.332823 34 H 4.752032 2.554217 4.517359 2.435547 1.977695 35 H 8.057362 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185847 7.625047 5.178569 5.086248 38 H 4.370052 10.876746 8.763095 7.110867 7.027067 39 H 6.720560 12.875777 10.421628 9.388150 9.293729 40 H 7.134582 11.670623 8.200216 9.014036 8.993456 41 H 4.953980 9.391402 5.925816 6.578387 6.593976 42 H 4.884253 6.213841 2.329950 3.293160 4.059226 43 H 3.905507 6.636983 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506867 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312974 13 C 3.585191 2.425727 1.439029 4.671430 12.095540 14 C 4.258235 3.349686 2.454887 3.765974 11.340363 15 C 4.259094 3.189735 2.854643 4.635810 12.033014 16 C 4.138302 3.715542 3.436152 5.578203 12.897508 17 C 4.757055 4.279708 4.388906 6.619113 13.693678 18 C 5.456948 4.463544 4.867934 6.859404 13.674179 19 C 5.526809 4.016913 4.465652 6.151646 12.901862 20 C 4.936436 3.326758 3.467504 5.038744 12.098826 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935656 6.809329 2.298158 7.752019 24 C 8.845347 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431134 5.370337 26 C 11.273389 10.441013 9.440600 3.704972 4.818495 27 C 12.587596 11.656247 10.704689 4.844015 3.498975 28 C 12.977466 11.827706 10.998585 5.044045 2.586975 29 C 12.119041 10.814820 10.088295 4.204653 3.500518 30 C 10.751224 9.498049 8.739862 2.823617 4.818354 31 C 14.379804 13.175458 12.379173 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319626 33 H 2.146510 3.226648 2.126159 6.603866 14.047842 34 H 3.986478 4.119162 3.586335 5.784293 13.122803 35 H 6.247909 5.345058 5.864301 7.791808 14.362499 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658295 3.329761 7.685714 38 H 11.132378 10.508034 9.416611 4.059978 5.615695 39 H 13.392330 12.562965 11.561331 5.803265 3.480441 40 H 12.604995 11.152426 10.535497 4.841790 3.482104 41 H 10.143373 8.746069 8.096184 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748965 11.939040 43 H 4.000194 3.234112 2.078038 4.614612 11.875698 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982605 3.592242 2.540349 1.555753 0.000000 16 C 4.080963 3.709538 3.552691 2.554555 1.394135 17 C 4.484301 4.662789 4.679486 3.816355 2.384609 18 C 4.846727 5.426300 5.059619 4.341483 2.786105 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504813 3.566057 2.556314 3.607069 23 C 8.789602 7.190650 5.612029 4.708107 5.824181 24 C 8.969955 7.610524 5.671268 4.773333 5.745740 25 C 10.326186 9.035969 6.991594 6.140968 7.019845 26 C 11.444787 10.011483 8.103004 7.267985 8.220774 27 C 12.703128 11.331806 9.338399 8.525724 9.415215 28 C 12.949283 11.760146 9.600237 8.809931 9.569656 29 C 11.978218 10.948847 8.688746 7.912515 8.566131 30 C 10.639337 9.578970 7.349557 6.542392 7.238591 31 C 14.318978 13.167669 10.972413 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996250 34 H 4.281674 3.495588 3.790407 2.785532 2.174619 35 H 5.599719 6.360164 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918287 6.519017 5.651596 6.784242 38 H 11.430559 9.852913 8.139638 7.309689 8.353078 39 H 13.576583 12.120260 10.213683 9.408489 10.341497 40 H 12.356089 11.481272 9.143632 8.407653 8.940232 41 H 9.922860 9.026748 6.719886 5.935845 6.508861 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494089 5.664217 6.081242 5.487401 4.281286 23 C 6.429532 7.627058 8.221839 7.786358 6.640496 24 C 6.543468 7.632152 7.996570 7.391336 6.289054 25 C 7.848110 8.849338 9.095727 8.427536 7.403942 26 C 8.959147 9.998040 10.338804 9.741035 8.707600 27 C 10.183636 11.160518 11.411586 10.768229 9.791984 28 C 10.425166 11.300906 11.382491 10.643281 9.750251 29 C 9.494058 10.304617 10.271432 9.460022 8.610632 30 C 8.171570 9.038193 9.071776 8.280081 7.361720 31 C 11.783888 12.612334 12.633524 11.873570 11.033576 32 H 4.727991 4.846750 5.039873 5.007645 4.812170 33 H 4.037112 5.143732 6.065548 6.028658 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686816 37 H 7.285797 8.490900 9.164004 8.798382 7.666065 38 H 8.994944 10.102125 10.580212 10.072896 8.995711 39 H 11.058367 12.059884 12.371524 11.771283 10.783233 40 H 9.913323 10.626453 10.454261 9.577048 8.820387 41 H 7.513270 8.310565 8.230692 7.364851 6.487238 42 H 4.061063 5.005067 5.089440 4.185911 2.943430 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092594 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810360 9.939827 11.272998 33 H 4.633326 5.291258 6.670203 7.267158 8.716179 34 H 3.878534 4.599700 6.240140 6.583229 7.950674 35 H 6.010100 7.079272 9.170698 8.914641 9.955213 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684594 3.865848 6.051875 5.870071 7.065287 43 H 2.813236 3.526821 5.232943 5.433392 6.755128 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425291 13.664638 13.857841 12.840615 11.518276 33 H 9.578651 10.929143 11.474810 10.773128 9.402135 34 H 8.946375 10.225463 10.606843 9.789133 8.447537 35 H 11.194560 12.223394 12.142959 11.015376 9.868599 36 H 6.234875 7.305225 7.293866 6.206407 4.909551 37 H 2.874555 4.204855 5.250217 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260668 9.410593 9.524250 8.513307 7.227974 43 H 7.753553 9.007576 9.373749 8.572753 7.247285 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991975 5.008646 3.572868 0.000000 35 H 13.351928 5.625599 7.021261 4.248734 0.000000 36 H 8.610157 6.653138 5.401913 4.511808 5.828154 37 H 6.580273 10.666583 7.292628 6.987959 10.097963 38 H 4.566924 12.444696 9.315184 8.853387 11.462946 39 H 2.665387 14.558792 11.651968 11.032036 13.184476 40 H 2.667073 13.164979 11.392954 10.308047 11.141463 41 H 4.583015 10.754239 8.960348 7.902987 9.013958 42 H 10.847429 4.578904 3.826683 4.525830 6.122993 43 H 10.749842 5.144614 2.779310 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585784 2.201807 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530815 6.313312 4.946017 4.292149 0.000000 41 H 4.103896 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020534 8.426224 10.337895 8.855460 43 H 3.372047 6.051967 7.701660 9.822272 9.108607 41 42 43 41 H 0.000000 42 H 6.496018 0.000000 43 H 6.740260 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826665570 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474747962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000013 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2514. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2536 364. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 2 cycles NFock= 2 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 -0.000001106 -0.000000228 -0.000000445 2 9 -0.000001829 0.000002687 0.000000645 3 9 0.000000838 -0.000000019 0.000000318 4 8 -0.000001608 0.000000074 -0.000000581 5 1 -0.000001665 0.000000664 -0.000000348 6 7 -0.000002458 -0.000000359 -0.000001134 7 7 -0.000000948 -0.000000546 -0.000000697 8 7 -0.000001251 -0.000000686 -0.000000815 9 7 0.000000630 -0.000000415 0.000000163 10 7 0.000003696 -0.000000760 0.000001067 11 6 -0.000001680 -0.000000361 -0.000000829 12 6 -0.000002172 -0.000000607 -0.000001204 13 6 -0.000000667 -0.000000862 -0.000000690 14 6 -0.000000733 -0.000000090 -0.000000241 15 6 -0.000000485 0.000000703 0.000000216 16 6 -0.000001265 0.000001374 0.000000209 17 6 -0.000001188 0.000001950 0.000000562 18 6 -0.000000408 0.000001883 0.000000822 19 6 0.000000450 0.000001925 0.000000911 20 6 0.000000350 0.000000534 0.000000568 21 6 -0.000000034 -0.000000179 0.000000066 22 6 -0.000000044 -0.000000141 -0.000000225 23 6 -0.000000486 -0.000000302 -0.000000456 24 6 0.000000434 -0.000000304 -0.000000091 25 6 0.000001122 -0.000000491 0.000000203 26 6 0.000000920 -0.000000545 -0.000000031 27 6 0.000001576 -0.000000774 0.000000254 28 6 0.000002460 -0.000000626 0.000000619 29 6 0.000002692 -0.000000415 0.000000724 30 6 0.000002017 -0.000000468 0.000000578 31 6 0.000003112 -0.000000650 0.000001000 32 1 -0.000001662 -0.000000212 -0.000000758 33 1 -0.000002565 -0.000000634 -0.000001335 34 1 -0.000001920 0.000001406 -0.000000035 35 1 -0.000000238 0.000002667 0.000001231 36 1 0.000000698 -0.000000243 0.000000160 37 1 -0.000000819 -0.000000375 -0.000000575 38 1 0.000000207 -0.000000619 -0.000000222 39 1 0.000001388 -0.000000768 0.000000177 40 1 0.000003361 -0.000000431 0.000001121 41 1 0.000002168 -0.000000300 0.000000721 42 1 0.000000002 -0.000001092 -0.000000562 43 1 -0.000000889 -0.000001366 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000049 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 Trust test= 0.00D+00 RLast= 2.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.32919410D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 0.00000 0.00000 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2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 0.00000 0.00000 0.00001 0.00001 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 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0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 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0.00000 -0.00006 -0.00006 0.06406 D82 -3.07641 -0.00000 0.00000 -0.00006 -0.00006 -3.07647 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.203062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233598 5.343781 7.762175 2 9 0 -0.194423 7.364119 1.412242 3 9 0 2.991333 10.101035 4.849267 4 8 0 2.755414 5.899211 5.089576 5 1 0 1.812216 5.708042 5.018237 6 7 0 4.877958 6.224343 1.533465 7 7 0 4.822010 8.232293 2.564643 8 7 0 4.703355 7.230581 3.463957 9 7 0 1.900436 7.716658 8.766762 10 7 0 -0.131189 9.169928 15.925968 11 6 0 4.927749 7.576528 1.427342 12 6 0 4.727067 6.045550 2.830282 13 6 0 4.437398 7.514132 4.849478 14 6 0 2.941748 7.292271 5.172582 15 6 0 2.057496 8.057047 4.146139 16 6 0 1.276718 7.346020 3.235952 17 6 0 0.554434 8.056545 2.294879 18 6 0 0.537324 9.448197 2.270995 19 6 0 1.343619 10.155221 3.146617 20 6 0 2.095420 9.442808 4.036933 21 6 0 2.587102 7.820920 6.500033 22 6 0 2.230964 7.104866 7.620930 23 6 0 1.795358 5.502575 9.373659 24 6 0 1.660201 6.847937 9.749144 25 6 0 1.278791 7.323853 11.084018 26 6 0 1.083329 6.438388 12.146878 27 6 0 0.720608 6.909102 13.394974 28 6 0 0.549300 8.281628 13.593524 29 6 0 0.744427 9.176119 12.536736 30 6 0 1.106571 8.695394 11.293549 31 6 0 0.173835 8.771807 14.881143 32 1 0 5.052046 8.090989 0.488995 33 1 0 4.635095 5.108522 3.351009 34 1 0 1.258584 6.267391 3.203885 35 1 0 -0.149002 9.934262 1.583857 36 1 0 2.595204 8.894973 6.619388 37 1 0 1.646590 4.628498 9.985836 38 1 0 1.216203 5.374974 12.012033 39 1 0 0.570938 6.221912 14.214336 40 1 0 0.611153 10.236061 12.695281 41 1 0 1.259056 9.376339 10.469696 42 1 0 4.715618 8.544828 5.032916 43 1 0 5.023349 6.850354 5.481696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092158 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779132 4.936626 4.215298 0.000000 5 H 2.799901 4.446615 4.551621 0.965017 0.000000 6 N 6.823844 5.200272 5.438992 4.154134 4.670008 7 N 6.485192 5.219804 3.473195 4.011157 4.631504 8 N 5.304186 5.311835 3.617957 2.865251 3.618369 9 N 2.598218 7.655173 4.714030 4.189963 4.253676 10 N 9.320898 14.625771 11.546013 11.681500 11.607759 11 C 7.236969 5.126596 4.672517 4.576505 5.108064 12 C 5.570766 5.288717 4.851395 3.002207 3.660248 13 C 4.248642 5.769824 2.963641 2.344076 3.190928 14 C 3.317240 4.897029 2.827746 1.407916 1.951780 15 C 4.524217 3.609083 2.354640 2.456302 2.517645 16 C 5.040960 2.343182 3.623920 2.777719 2.479167 17 C 6.330088 1.348810 4.079622 4.160377 3.809746 18 C 7.062339 2.369872 3.618818 5.045753 4.812633 19 C 6.726470 3.628207 2.370003 4.886909 4.847674 20 C 5.540627 4.056270 1.376885 3.755094 3.871904 21 C 2.802532 5.816457 2.843828 2.389704 2.694517 22 C 1.766742 6.670646 4.151784 2.852438 2.983367 23 C 1.677543 8.414793 6.560969 4.408219 4.360299 24 C 2.557209 8.556285 6.030204 4.879666 4.868670 25 C 3.983338 9.783416 7.036878 6.335878 6.299927 26 C 4.663357 10.849978 8.385141 7.272694 7.202930 27 C 6.038857 12.026229 9.400730 8.610455 8.532518 28 C 6.743325 12.238405 9.259362 9.102745 9.041783 29 C 6.300864 11.310135 8.062335 8.381073 8.348387 30 C 4.997410 10.055103 6.859805 7.001900 6.985825 31 C 8.165396 13.547269 10.504460 10.525736 10.456953 32 H 8.269822 5.376445 5.224825 5.589612 6.057142 33 H 5.028014 5.671929 5.465521 2.679740 3.332825 34 H 4.752023 2.554217 4.517359 2.435547 1.977689 35 H 8.057352 2.576267 4.533478 6.083366 5.788115 36 H 3.748025 6.102451 2.178264 3.367578 3.651477 37 H 2.408500 9.185829 7.625046 5.178567 5.086245 38 H 4.370053 10.876678 8.763102 7.110865 7.027044 39 H 6.720560 12.875714 10.421633 9.388147 9.293711 40 H 7.134583 11.670646 8.200209 9.014037 8.993471 41 H 4.953981 9.391438 5.925807 6.578388 6.593997 42 H 4.884259 6.213844 2.329949 3.293160 4.059226 43 H 3.905516 6.636984 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017671 0.000000 10 N 15.521345 14.280698 13.506872 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204864 1.344026 6.784117 14.312980 13 C 3.585191 2.425727 1.439029 4.671435 12.095547 14 C 4.258234 3.349683 2.454887 3.765974 11.340363 15 C 4.259092 3.189730 2.854643 4.635805 12.033005 16 C 4.138302 3.715539 3.436154 5.578194 12.897494 17 C 4.757056 4.279705 4.388908 6.619102 13.693658 18 C 5.456948 4.463539 4.867935 6.859393 13.674159 19 C 5.526809 4.016909 4.465653 6.151639 12.901847 20 C 4.936434 3.326752 3.467503 5.038739 12.098818 21 C 5.697707 4.544374 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838279 1.340324 8.877945 23 C 8.455294 7.935659 6.809334 2.298158 7.752020 24 C 8.845349 7.970604 6.993624 1.333216 6.837681 25 C 10.265280 9.271429 8.354739 2.431134 5.370337 26 C 11.273400 10.441027 9.440618 3.704973 4.818495 27 C 12.587606 11.656260 10.704705 4.844015 3.498975 28 C 12.977469 11.827708 10.998591 5.044045 2.586975 29 C 12.119036 10.814811 10.088288 4.204651 3.500519 30 C 10.751218 9.498039 8.739854 2.823615 4.818354 31 C 14.379806 13.175461 12.379179 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146510 3.226647 2.126159 6.603871 14.047850 34 H 3.986480 4.119160 3.586338 5.784285 13.122789 35 H 6.247909 5.345054 5.864302 7.791796 14.362475 36 H 6.181411 4.673197 4.143821 2.546045 9.701610 37 H 9.188635 8.839951 7.658299 3.329761 7.685718 38 H 11.132397 10.508058 9.416640 4.059981 5.615695 39 H 13.392345 12.562985 11.561355 5.803266 3.480441 40 H 12.604984 11.152409 10.535482 4.841788 3.482104 41 H 10.143360 8.746047 8.096163 2.462904 5.634384 42 H 4.202042 2.490254 2.046712 4.748970 11.939048 43 H 4.000194 3.234113 2.078038 4.614621 11.875710 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248745 3.198133 1.546153 0.000000 15 C 3.982601 3.592243 2.540350 1.555753 0.000000 16 C 4.080960 3.709542 3.552693 2.554554 1.394135 17 C 4.484298 4.662792 4.679488 3.816354 2.384609 18 C 4.846723 5.426302 5.059620 4.341483 2.786105 19 C 4.738307 5.332653 4.409825 3.854223 2.431255 20 C 4.279609 4.463512 3.140841 2.575030 1.390575 21 C 5.592008 4.604179 2.498408 1.472198 2.424264 22 C 6.771680 5.504815 3.566061 2.556314 3.607064 23 C 8.789603 7.190656 5.612036 4.708106 5.824174 24 C 8.969956 7.610529 5.671275 4.773333 5.745734 25 C 10.326187 9.035974 6.991601 6.140968 7.019837 26 C 11.444797 10.011499 8.103027 7.267987 8.220759 27 C 12.703138 11.331820 9.338419 8.525725 9.415200 28 C 12.949284 11.760151 9.600244 8.809931 9.569648 29 C 11.978210 10.948842 8.688738 7.912513 8.566131 30 C 10.639329 9.578965 7.349547 6.542389 7.238592 31 C 14.318979 13.167674 10.972420 10.203260 10.922425 32 H 1.077318 3.125869 4.441213 5.198779 4.726858 33 H 3.142801 1.075935 2.841031 3.309731 3.996254 34 H 4.281672 3.495593 3.790409 2.785532 2.174619 35 H 5.599715 6.360166 6.128326 5.423265 3.867540 36 H 5.842637 5.198209 2.903959 2.186777 2.666123 37 H 9.628328 7.918291 6.519023 5.651595 6.784235 38 H 11.430578 9.852939 8.139674 7.309693 8.353058 39 H 13.576598 12.120281 10.213711 9.408491 10.341478 40 H 12.356075 11.481261 9.143613 8.407649 8.940237 41 H 9.922842 9.026733 6.719860 5.935840 6.508872 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811417 2.398481 1.384452 0.000000 20 C 2.389218 2.707603 2.355042 1.365796 0.000000 21 C 3.549205 4.676599 4.973367 4.270903 2.989838 22 C 4.494082 5.664209 6.081234 5.487397 4.281282 23 C 6.429520 7.627043 8.221825 7.786349 6.640491 24 C 6.543456 7.632138 7.996556 7.391327 6.289048 25 C 7.848097 8.849321 9.095712 8.427525 7.403935 26 C 8.959118 9.998002 10.338768 9.741011 8.707587 27 C 10.183608 11.160481 11.411550 10.768205 9.791971 28 C 10.425152 11.300888 11.382472 10.643268 9.750244 29 C 9.494060 10.304619 10.271434 9.460021 8.610631 30 C 8.171574 9.038199 9.071782 8.280084 7.361720 31 C 11.783874 12.612315 12.633505 11.873556 11.033568 32 H 4.727986 4.846743 5.039866 5.007638 4.812164 33 H 4.037119 5.143739 6.065553 6.028662 5.070156 34 H 1.079258 2.126780 3.392348 3.889182 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361032 36 H 3.947822 4.854800 4.842463 3.900619 2.686817 37 H 7.285784 8.490885 9.163990 8.798373 7.666059 38 H 8.994903 10.102071 10.580162 10.072864 8.995694 39 H 11.058330 12.059834 12.371476 11.771251 10.783216 40 H 9.913335 10.626470 10.454277 9.577057 8.820391 41 H 7.513292 8.310594 8.230720 7.364869 6.487246 42 H 4.061065 5.005069 5.089441 4.185913 2.943431 43 H 4.396168 5.619778 6.097688 5.469475 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551318 1.467603 0.000000 26 C 6.004964 4.716510 3.012221 2.499928 1.397113 27 C 7.201071 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455525 5.537602 4.960286 3.745630 2.413882 30 C 5.092590 4.157183 3.788733 2.470788 1.398102 31 C 8.773314 7.727947 6.606784 5.678730 4.211372 32 H 6.502420 7.732751 9.810360 9.939827 11.272997 33 H 4.633328 5.291263 6.670210 7.267165 8.716186 34 H 3.878532 4.599693 6.240127 6.583217 7.950661 35 H 6.010097 7.079264 9.170682 8.914625 9.955194 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819434 3.473711 1.077452 2.232065 2.933635 38 H 6.184187 4.827427 2.704204 2.736315 2.159458 39 H 8.132172 6.856260 5.044680 4.638571 3.393261 40 H 6.936741 6.178771 5.902661 4.610815 3.394535 41 H 4.465564 3.770897 4.061399 2.659498 2.142540 42 H 2.684595 3.865852 6.051882 5.870078 7.065295 43 H 2.813237 3.526827 5.232954 5.433404 6.755140 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413045 2.784922 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425298 13.664644 13.857840 12.840606 11.518267 33 H 9.578669 10.929159 11.474817 10.773126 9.402132 34 H 8.946344 10.225434 10.606829 9.789135 8.447543 35 H 11.194516 12.223351 12.142937 11.015378 9.868606 36 H 6.234879 7.305228 7.293866 6.206402 4.909546 37 H 2.874555 4.204856 5.250220 5.291677 4.305970 38 H 1.080133 2.124073 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260694 9.410617 9.524258 8.513296 7.227961 43 H 7.753587 9.007607 9.373761 8.572744 7.247272 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894436 4.154526 0.000000 34 H 11.991961 5.008642 3.572877 0.000000 35 H 13.351904 5.625591 7.021267 4.248733 0.000000 36 H 8.610156 6.653134 5.401914 4.511807 5.828153 37 H 6.580277 10.666581 7.292634 6.987945 10.097947 38 H 4.566924 12.444711 9.315211 8.853343 11.462886 39 H 2.665387 14.558804 11.651990 11.031997 13.184418 40 H 2.667073 13.164964 11.392945 10.308061 11.141484 41 H 4.583015 10.754222 8.960335 7.903010 9.013992 42 H 10.847437 4.578905 3.826682 4.525832 6.122994 43 H 10.749854 5.144615 2.779307 4.438663 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585792 2.201803 0.000000 39 H 8.302177 4.645019 2.446182 0.000000 40 H 6.530808 6.313318 4.946017 4.292149 0.000000 41 H 4.103885 4.788141 4.288538 4.944314 2.472272 42 H 2.671264 7.020540 8.426266 10.337929 8.855436 43 H 3.372046 6.051976 7.701715 9.822316 9.108584 41 42 43 41 H 0.000000 42 H 6.495984 0.000000 43 H 6.740226 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355782 0.0584257 0.0556270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0830524224 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0478606562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000057 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2002 739. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2108. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2481 2403. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001084 -0.000000245 -0.000000638 2 9 -0.000001782 0.000002742 0.000000680 3 9 0.000000879 -0.000000032 0.000000335 4 8 -0.000001478 0.000000078 -0.000000584 5 1 -0.000001777 0.000000646 -0.000000310 6 7 -0.000002446 -0.000000318 -0.000001210 7 7 -0.000000887 -0.000000587 -0.000000591 8 7 -0.000001343 -0.000000788 -0.000000969 9 7 0.000000672 -0.000000137 0.000000033 10 7 0.000003719 -0.000000767 0.000001038 11 6 -0.000001701 -0.000000370 -0.000000886 12 6 -0.000002126 -0.000000494 -0.000000995 13 6 -0.000000692 -0.000000888 -0.000000680 14 6 -0.000000731 -0.000000010 -0.000000311 15 6 -0.000000642 0.000000671 0.000000034 16 6 -0.000001260 0.000001456 0.000000195 17 6 -0.000001062 0.000002205 0.000000681 18 6 -0.000000227 0.000002139 0.000001027 19 6 0.000000282 0.000000938 0.000000740 20 6 0.000000221 0.000000891 0.000000460 21 6 0.000000089 -0.000000172 -0.000000292 22 6 -0.000000081 -0.000000273 -0.000000019 23 6 -0.000000491 -0.000000460 -0.000000350 24 6 0.000000396 -0.000000426 0.000000067 25 6 0.000001113 -0.000000392 0.000000193 26 6 0.000000889 -0.000000630 0.000000177 27 6 0.000001569 -0.000000530 0.000000313 28 6 0.000002478 -0.000000643 0.000000616 29 6 0.000002630 -0.000000554 0.000000920 30 6 0.000001975 -0.000000352 0.000000591 31 6 0.000003130 -0.000000709 0.000000837 32 1 -0.000001649 -0.000000213 -0.000000778 33 1 -0.000002594 -0.000000652 -0.000001344 34 1 -0.000001932 0.000001442 -0.000000045 35 1 -0.000000199 0.000002639 0.000001287 36 1 0.000000683 -0.000000125 0.000000200 37 1 -0.000000859 -0.000000460 -0.000000503 38 1 0.000000263 -0.000000670 -0.000000247 39 1 0.000001431 -0.000000773 0.000000155 40 1 0.000003335 -0.000000444 0.000001084 41 1 0.000002140 -0.000000291 0.000000672 42 1 -0.000000002 -0.000001063 -0.000000544 43 1 -0.000000848 -0.000001380 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003719 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000052 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= -1.64D-11 DEPred=-1.20D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.18393190D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05610 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 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2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00001 -0.00001 -2.84921 D6 -0.76899 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00001 0.00001 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75916 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24445 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83855 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00001 0.00001 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00001 0.00001 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00001 -0.00001 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00115 D79 -3.08794 0.00000 0.00000 0.00008 0.00008 -3.08785 D80 0.05472 0.00000 0.00000 0.00008 0.00008 0.05480 D81 0.06406 0.00000 0.00000 0.00009 0.00009 0.06414 D82 -3.07647 0.00000 0.00000 0.00008 0.00008 -3.07639 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.200039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233565 5.343779 7.762170 2 9 0 -0.194405 7.364159 1.412211 3 9 0 2.991346 10.101033 4.849274 4 8 0 2.755382 5.899210 5.089570 5 1 0 1.812181 5.708052 5.018230 6 7 0 4.877960 6.224327 1.533475 7 7 0 4.822032 8.232274 2.564658 8 7 0 4.703350 7.230562 3.463967 9 7 0 1.900424 7.716657 8.766761 10 7 0 -0.131160 9.169925 15.925980 11 6 0 4.927774 7.576511 1.427355 12 6 0 4.727051 6.045532 2.830289 13 6 0 4.437385 7.514114 4.849487 14 6 0 2.941730 7.292269 5.172580 15 6 0 2.057495 8.057055 4.146131 16 6 0 1.276719 7.346040 3.235935 17 6 0 0.554450 8.056576 2.294857 18 6 0 0.537354 9.448227 2.270978 19 6 0 1.343648 10.155240 3.146609 20 6 0 2.095434 9.442817 4.036930 21 6 0 2.587085 7.820918 6.500030 22 6 0 2.230944 7.104865 7.620927 23 6 0 1.795334 5.502574 9.373656 24 6 0 1.660189 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083421 6.438394 12.146903 27 6 0 0.720708 6.909108 13.395001 28 6 0 0.549312 8.281625 13.593530 29 6 0 0.744343 9.176110 12.536719 30 6 0 1.106481 8.695386 11.293530 31 6 0 0.173856 8.771803 14.881152 32 1 0 5.052090 8.090973 0.489011 33 1 0 4.635057 5.108504 3.351013 34 1 0 1.258575 6.267411 3.203864 35 1 0 -0.148960 9.934302 1.583834 36 1 0 2.595193 8.894971 6.619388 37 1 0 1.646554 4.628499 9.985832 38 1 0 1.216370 5.374987 12.012075 39 1 0 0.571114 6.221922 14.214382 40 1 0 0.611001 10.236046 12.695248 41 1 0 1.258892 9.376325 10.469659 42 1 0 4.715614 8.544807 5.032928 43 1 0 5.023325 6.850329 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799904 4.446623 4.551622 0.965017 0.000000 6 N 6.823842 5.200270 5.438997 4.154136 4.670017 7 N 6.485190 5.219808 3.473203 4.011161 4.631514 8 N 5.304180 5.311831 3.617960 2.865251 3.618373 9 N 2.598219 7.655192 4.714028 4.189964 4.253677 10 N 9.320897 14.625809 11.546013 11.681501 11.607762 11 C 7.236969 5.126601 4.672525 4.576510 5.108076 12 C 5.570760 5.288710 4.851397 3.002206 3.660252 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517649 16 C 5.040973 2.343182 3.623920 2.777719 2.479174 17 C 6.330103 1.348810 4.079622 4.160378 3.809753 18 C 7.062352 2.369871 3.618818 5.045753 4.812639 19 C 6.726478 3.628205 2.370003 4.886909 4.847677 20 C 5.540632 4.056270 1.376884 3.755094 3.871906 21 C 2.802533 5.816461 2.843826 2.389704 2.694515 22 C 1.766743 6.670660 4.151782 2.852439 2.983367 23 C 1.677543 8.414818 6.560968 4.408220 4.360302 24 C 2.557208 8.556311 6.030202 4.879667 4.868673 25 C 3.983338 9.783445 7.036877 6.335879 6.299930 26 C 4.663357 10.850046 8.385135 7.272697 7.202948 27 C 6.038856 12.026295 9.400725 8.610458 8.532534 28 C 6.743324 12.238440 9.259362 9.102746 9.041786 29 C 6.300863 11.310133 8.062340 8.381073 8.348376 30 C 4.997409 10.055095 6.859810 7.001899 6.985812 31 C 8.165395 13.547305 10.504460 10.525738 10.456955 32 H 8.269824 5.376454 5.224835 5.589618 6.057156 33 H 5.028004 5.671916 5.465521 2.679735 3.332822 34 H 4.752037 2.554217 4.517358 2.435547 1.977698 35 H 8.057367 2.576268 4.533478 6.083367 5.788121 36 H 3.748025 6.102453 2.178262 3.367578 3.651474 37 H 2.408502 9.185856 7.625046 5.178570 5.086250 38 H 4.370052 10.876774 8.763091 7.110868 7.027075 39 H 6.720560 12.875804 10.421625 9.388150 9.293735 40 H 7.134582 11.670619 8.200218 9.014037 8.993451 41 H 4.953980 9.391393 5.925818 6.578386 6.593969 42 H 4.884251 6.213840 2.329950 3.293160 4.059226 43 H 3.905503 6.636983 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017666 0.000000 10 N 15.521341 14.280694 13.506864 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438325 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671427 12.095536 14 C 4.258236 3.349688 2.454887 3.765974 11.340364 15 C 4.259095 3.189737 2.854643 4.635813 12.033018 16 C 4.138302 3.715544 3.436151 5.578208 12.897516 17 C 4.757056 4.279711 4.388905 6.619118 13.693688 18 C 5.456949 4.463547 4.867934 6.859409 13.674189 19 C 5.526811 4.016917 4.465653 6.151649 12.901868 20 C 4.936438 3.326761 3.467504 5.038745 12.098830 21 C 5.697708 4.544377 3.747636 2.370747 9.902383 22 C 6.696201 5.792292 4.838275 1.340324 8.877945 23 C 8.455291 7.935655 6.809326 2.298158 7.752018 24 C 8.845346 7.970601 6.993616 1.333216 6.837680 25 C 10.265276 9.271426 8.354731 2.431135 5.370336 26 C 11.273384 10.441008 9.440593 3.704971 4.818495 27 C 12.587592 11.656242 10.704682 4.844014 3.498975 28 C 12.977465 11.827705 10.998582 5.044045 2.586975 29 C 12.119043 10.814823 10.088297 4.204654 3.500518 30 C 10.751226 9.498053 8.739865 2.823618 4.818354 31 C 14.379802 13.175457 12.379170 6.440509 1.158965 32 H 2.146064 2.093132 3.116454 8.865340 16.319627 33 H 2.146510 3.226647 2.126159 6.603863 14.047838 34 H 3.986478 4.119163 3.586334 5.784298 13.122811 35 H 6.247910 5.345061 5.864301 7.791814 14.362511 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188634 8.839948 7.658293 3.329761 7.685712 38 H 11.132370 10.508024 9.416599 4.059977 5.615696 39 H 13.392324 12.562957 11.561321 5.803264 3.480441 40 H 12.604999 11.152432 10.535502 4.841791 3.482103 41 H 10.143378 8.746077 8.096191 2.462909 5.634384 42 H 4.202041 2.490252 2.046712 4.748962 11.939036 43 H 4.000195 3.234111 2.078038 4.614608 11.875691 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982607 3.592241 2.540349 1.555753 0.000000 16 C 4.080965 3.709537 3.552691 2.554555 1.394135 17 C 4.484304 4.662788 4.679486 3.816355 2.384609 18 C 4.846731 5.426299 5.059619 4.341483 2.786106 19 C 4.738315 5.332652 4.409824 3.854222 2.431254 20 C 4.279618 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498406 1.472198 2.424266 22 C 6.771682 5.504811 3.566055 2.556314 3.607071 23 C 8.789601 7.190648 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671264 4.773333 5.745744 25 C 10.326185 9.035966 6.991590 6.140968 7.019848 26 C 11.444783 10.011477 8.102995 7.267984 8.220781 27 C 12.703125 11.331800 9.338390 8.525723 9.415221 28 C 12.949283 11.760143 9.600233 8.809931 9.569660 29 C 11.978221 10.948848 8.688747 7.912516 8.566133 30 C 10.639340 9.578972 7.349559 6.542393 7.238591 31 C 14.318977 13.167666 10.972409 10.203260 10.922437 32 H 1.077318 3.125869 4.441214 5.198785 4.726867 33 H 3.142801 1.075935 2.841031 3.309727 3.996248 34 H 4.281676 3.495586 3.790407 2.785532 2.174619 35 H 5.599723 6.360163 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918285 6.519015 5.651596 6.784245 38 H 11.430551 9.852903 8.139623 7.309687 8.353086 39 H 13.576577 12.120252 10.213671 9.408488 10.341505 40 H 12.356094 11.481276 9.143637 8.407655 8.940232 41 H 9.922866 9.026753 6.719894 5.935847 6.508859 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150328 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270905 2.989839 22 C 4.494093 5.664221 6.081245 5.487404 4.281287 23 C 6.429538 7.627064 8.221844 7.786362 6.640498 24 C 6.543474 7.632159 7.996576 7.391340 6.289056 25 C 7.848116 8.849346 9.095735 8.427541 7.403944 26 C 8.959160 9.998056 10.338819 9.741044 8.707605 27 C 10.183648 11.160534 11.411601 10.768239 9.791989 28 C 10.425173 11.300915 11.382499 10.643287 9.750255 29 C 9.494060 10.304618 10.271433 9.460023 8.610633 30 C 8.171570 9.038193 9.071776 8.280081 7.361720 31 C 11.783896 12.612344 12.633534 11.873576 11.033579 32 H 4.727995 4.846755 5.039879 5.007651 4.812175 33 H 4.037108 5.143729 6.065545 6.028656 5.070152 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842464 3.900619 2.686816 37 H 7.285803 8.490907 9.164010 8.798385 7.666067 38 H 8.994961 10.102147 10.580232 10.072909 8.995717 39 H 11.058383 12.059905 12.371543 11.771295 10.783239 40 H 9.913321 10.626449 10.454257 9.577046 8.820387 41 H 7.513264 8.310557 8.230684 7.364845 6.487235 42 H 4.061062 5.005066 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397114 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502425 7.732755 9.810361 9.939828 11.272998 33 H 4.633324 5.291256 6.670199 7.267155 8.716175 34 H 3.878535 4.599704 6.240146 6.583235 7.950681 35 H 6.010101 7.079276 9.170704 8.914648 9.955221 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638570 3.393261 40 H 6.936748 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870066 7.065283 43 H 2.813235 3.526817 5.232937 5.433387 6.755122 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425288 13.664635 13.857841 12.840618 11.518280 33 H 9.578643 10.929136 11.474806 10.773128 9.402136 34 H 8.946388 10.225476 10.606851 9.789135 8.447538 35 H 11.194577 12.223412 12.142970 11.015378 9.868599 36 H 6.234874 7.305223 7.293866 6.206408 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260656 9.410582 9.524245 8.513309 7.227978 43 H 7.753538 9.007562 9.373743 8.572755 7.247287 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991983 5.008648 3.572864 0.000000 35 H 13.351939 5.625604 7.021258 4.248734 0.000000 36 H 8.610157 6.653140 5.401912 4.511809 5.828155 37 H 6.580271 10.666583 7.292625 6.987965 10.097970 38 H 4.566925 12.444690 9.315172 8.853405 11.462970 39 H 2.665387 14.558788 11.651958 11.032053 13.184499 40 H 2.667073 13.164985 11.392956 10.308045 11.141459 41 H 4.583015 10.754246 8.960352 7.902982 9.013949 42 H 10.847425 4.578903 3.826683 4.525829 6.122992 43 H 10.749835 5.144613 2.779311 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585781 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530818 6.313310 4.946017 4.292149 0.000000 41 H 4.103899 4.788133 4.288538 4.944315 2.472272 42 H 2.671265 7.020531 8.426207 10.337881 8.855467 43 H 3.372047 6.051962 7.701638 9.822254 9.108614 41 42 43 41 H 0.000000 42 H 6.496029 0.000000 43 H 6.740271 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0824647618 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0472730048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000078 0.000043 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1813. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1813. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2896 1245. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001052 -0.000000287 -0.000000585 2 9 -0.000001828 0.000002709 0.000000686 3 9 0.000000901 0.000000032 0.000000364 4 8 -0.000001657 0.000000080 -0.000000564 5 1 -0.000001641 0.000000663 -0.000000370 6 7 -0.000002474 -0.000000420 -0.000001061 7 7 -0.000001014 -0.000000561 -0.000000703 8 7 -0.000001176 -0.000000612 -0.000000730 9 7 0.000000613 -0.000000266 0.000000162 10 7 0.000003670 -0.000000747 0.000001108 11 6 -0.000001641 -0.000000339 -0.000000805 12 6 -0.000002225 -0.000000630 -0.000001334 13 6 -0.000000646 -0.000000868 -0.000000812 14 6 -0.000000606 -0.000000098 -0.000000426 15 6 -0.000000602 0.000000875 0.000000146 16 6 -0.000001275 0.000001360 0.000000264 17 6 -0.000001127 0.000001970 0.000000542 18 6 -0.000000227 0.000002281 0.000000988 19 6 0.000000462 0.000001134 0.000000955 20 6 0.000000095 0.000000750 0.000000311 21 6 -0.000000026 -0.000000099 0.000000054 22 6 -0.000000104 -0.000000206 -0.000000188 23 6 -0.000000526 -0.000000302 -0.000000309 24 6 0.000000446 -0.000000412 -0.000000057 25 6 0.000001106 -0.000000509 0.000000241 26 6 0.000000919 -0.000000590 0.000000011 27 6 0.000001565 -0.000000731 0.000000279 28 6 0.000002423 -0.000000568 0.000000707 29 6 0.000002680 -0.000000451 0.000000763 30 6 0.000002006 -0.000000379 0.000000599 31 6 0.000003180 -0.000000706 0.000000859 32 1 -0.000001665 -0.000000210 -0.000000744 33 1 -0.000002544 -0.000000622 -0.000001339 34 1 -0.000001902 0.000001398 -0.000000021 35 1 -0.000000225 0.000002610 0.000001260 36 1 0.000000704 -0.000000198 0.000000165 37 1 -0.000000820 -0.000000421 -0.000000548 38 1 0.000000218 -0.000000627 -0.000000231 39 1 0.000001408 -0.000000769 0.000000156 40 1 0.000003353 -0.000000445 0.000001097 41 1 0.000002163 -0.000000307 0.000000697 42 1 -0.000000001 -0.000001106 -0.000000552 43 1 -0.000000908 -0.000001377 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000033 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= -1.00D-11 DEPred=-2.20D-11 R= 4.55D-01 Trust test= 4.55D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-9.40997527D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00003 -0.00003 -3.08789 D80 0.05480 -0.00000 0.00000 -0.00003 -0.00003 0.05477 D81 0.06414 -0.00000 0.00000 -0.00003 -0.00003 0.06411 D82 -3.07639 -0.00000 0.00000 -0.00003 -0.00003 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-3.855558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233580 5.343780 7.762172 2 9 0 -0.194414 7.364144 1.412228 3 9 0 2.991345 10.101034 4.849270 4 8 0 2.755396 5.899210 5.089573 5 1 0 1.812197 5.708049 5.018233 6 7 0 4.877956 6.224332 1.533470 7 7 0 4.822022 8.232281 2.564650 8 7 0 4.703352 7.230569 3.463961 9 7 0 1.900430 7.716658 8.766761 10 7 0 -0.131176 9.169926 15.925973 11 6 0 4.927760 7.576517 1.427348 12 6 0 4.727057 6.045539 2.830285 13 6 0 4.437393 7.514121 4.849482 14 6 0 2.941739 7.292270 5.172581 15 6 0 2.057497 8.057053 4.146135 16 6 0 1.276718 7.346033 3.235944 17 6 0 0.554443 8.056564 2.294869 18 6 0 0.537343 9.448216 2.270987 19 6 0 1.343639 10.155232 3.146613 20 6 0 2.095431 9.442814 4.036932 21 6 0 2.587095 7.820919 6.500032 22 6 0 2.230953 7.104865 7.620928 23 6 0 1.795344 5.502574 9.373657 24 6 0 1.660195 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084018 26 6 0 1.083385 6.438391 12.146893 27 6 0 0.720668 6.909106 13.394990 28 6 0 0.549306 8.281627 13.593527 29 6 0 0.744373 9.176113 12.536725 30 6 0 1.106514 8.695389 11.293537 31 6 0 0.173845 8.771805 14.881147 32 1 0 5.052067 8.090978 0.489002 33 1 0 4.635074 5.108511 3.351010 34 1 0 1.258577 6.267404 3.203875 35 1 0 -0.148977 9.934287 1.583846 36 1 0 2.595201 8.894972 6.619388 37 1 0 1.646569 4.628499 9.985833 38 1 0 1.216306 5.374982 12.012059 39 1 0 0.571045 6.221919 14.214364 40 1 0 0.611056 10.236052 12.695259 41 1 0 1.258954 9.376330 10.469672 42 1 0 4.715618 8.544815 5.032922 43 1 0 5.023337 6.850338 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092166 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823843 5.200270 5.438994 4.154135 4.670011 7 N 6.485191 5.219806 3.473198 4.011159 4.631508 8 N 5.304183 5.311833 3.617958 2.865251 3.618371 9 N 2.598218 7.655182 4.714030 4.189964 4.253676 10 N 9.320897 14.625788 11.546014 11.681501 11.607760 11 C 7.236969 5.126598 4.672520 4.576507 5.108069 12 C 5.570763 5.288713 4.851396 3.002206 3.660250 13 C 4.248639 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354640 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479170 17 C 6.330095 1.348810 4.079622 4.160378 3.809749 18 C 7.062345 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670652 4.151784 2.852438 2.983367 23 C 1.677543 8.414805 6.560970 4.408220 4.360301 24 C 2.557209 8.556297 6.030204 4.879667 4.868672 25 C 3.983338 9.783429 7.036879 6.335878 6.299928 26 C 4.663358 10.850015 8.385139 7.272696 7.202941 27 C 6.038857 12.026264 9.400729 8.610457 8.532528 28 C 6.743325 12.238421 9.259364 9.102746 9.041784 29 C 6.300863 11.310128 8.062339 8.381073 8.348379 30 C 4.997409 10.055093 6.859810 7.001899 6.985816 31 C 8.165395 13.547285 10.504461 10.525737 10.456953 32 H 8.269822 5.376448 5.224829 5.589614 6.057148 33 H 5.028009 5.671923 5.465521 2.679738 3.332823 34 H 4.752029 2.554217 4.517359 2.435547 1.977692 35 H 8.057360 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408502 9.185842 7.625047 5.178569 5.086247 38 H 4.370053 10.876733 8.763097 7.110867 7.027063 39 H 6.720561 12.875764 10.421630 9.388149 9.293726 40 H 7.134582 11.670623 8.200216 9.014036 8.993458 41 H 4.953980 9.391405 5.925816 6.578386 6.593979 42 H 4.884255 6.213842 2.329950 3.293160 4.059226 43 H 3.905510 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204864 1.344026 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854643 4.635809 12.033011 16 C 4.138302 3.715541 3.436152 5.578200 12.897503 17 C 4.757055 4.279707 4.388906 6.619110 13.693672 18 C 5.456947 4.463542 4.867934 6.859401 13.674173 19 C 5.526808 4.016911 4.465651 6.151644 12.901858 20 C 4.936435 3.326755 3.467503 5.038743 12.098824 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935657 6.809331 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273391 10.441016 9.440604 3.704972 4.818495 27 C 12.587598 11.656250 10.704693 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119041 10.814819 10.088295 4.204653 3.500519 30 C 10.751223 9.498048 8.739862 2.823617 4.818354 31 C 14.379805 13.175460 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603868 14.047845 34 H 3.986479 4.119161 3.586336 5.784290 13.122798 35 H 6.247908 5.345056 5.864301 7.791805 14.362492 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188634 8.839950 7.658297 3.329761 7.685714 38 H 11.132381 10.508039 9.416616 4.059978 5.615695 39 H 13.392333 12.562969 11.561336 5.803265 3.480441 40 H 12.604994 11.152424 10.535496 4.841790 3.482104 41 H 10.143371 8.746066 8.096181 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748967 11.939043 43 H 4.000194 3.234112 2.078038 4.614615 11.875702 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540350 1.555754 0.000000 16 C 4.080962 3.709539 3.552692 2.554554 1.394135 17 C 4.484300 4.662790 4.679487 3.816355 2.384609 18 C 4.846725 5.426300 5.059619 4.341483 2.786105 19 C 4.738309 5.332651 4.409824 3.854222 2.431254 20 C 4.279612 4.463511 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789602 7.190652 5.612032 4.708107 5.824180 24 C 8.969955 7.610525 5.671271 4.773333 5.745739 25 C 10.326186 9.035970 6.991596 6.140968 7.019843 26 C 11.444789 10.011487 8.103009 7.267985 8.220771 27 C 12.703130 11.331809 9.338404 8.525724 9.415211 28 C 12.949284 11.760148 9.600239 8.809931 9.569654 29 C 11.978217 10.948847 8.688746 7.912515 8.566130 30 C 10.639336 9.578970 7.349556 6.542392 7.238590 31 C 14.318978 13.167671 10.972416 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198781 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281674 3.495590 3.790408 2.785532 2.174619 35 H 5.599717 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918288 6.519019 5.651596 6.784240 38 H 11.430562 9.852918 8.139645 7.309690 8.353075 39 H 13.576586 12.120264 10.213689 9.408490 10.341493 40 H 12.356087 11.481271 9.143630 8.407652 8.940232 41 H 9.922857 9.026746 6.719883 5.935844 6.508862 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270903 2.989839 22 C 4.494086 5.664215 6.081240 5.487400 4.281285 23 C 6.429528 7.627054 8.221835 7.786356 6.640495 24 C 6.543464 7.632148 7.996566 7.391334 6.289053 25 C 7.848106 8.849333 9.095723 8.427533 7.403940 26 C 8.959141 9.998032 10.338797 9.741030 8.707598 27 C 10.183630 11.160510 11.411579 10.768224 9.791982 28 C 10.425161 11.300901 11.382486 10.643278 9.750249 29 C 9.494056 10.304614 10.271430 9.460020 8.610631 30 C 8.171568 9.038191 9.071775 8.280080 7.361719 31 C 11.783883 12.612328 12.633519 11.873566 11.033574 32 H 4.727990 4.846747 5.039870 5.007642 4.812168 33 H 4.037115 5.143734 6.065549 6.028658 5.070154 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686817 37 H 7.285793 8.490896 9.164001 8.798379 7.666064 38 H 8.994936 10.102115 10.580203 10.072891 8.995708 39 H 11.058359 12.059874 12.371515 11.771277 10.783230 40 H 9.913322 10.626452 10.454261 9.577048 8.820387 41 H 7.513271 8.310567 8.230694 7.364853 6.487238 42 H 4.061064 5.005068 5.089440 4.185911 2.943430 43 H 4.396167 5.619778 6.097688 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272998 33 H 4.633327 5.291260 6.670205 7.267160 8.716181 34 H 3.878532 4.599697 6.240136 6.583225 7.950670 35 H 6.010099 7.079270 9.170694 8.914637 9.955208 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465569 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051877 5.870073 7.065290 43 H 2.813236 3.526823 5.232946 5.433396 6.755132 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664639 13.857841 12.840613 11.518275 33 H 9.578655 10.929147 11.474812 10.773129 9.402136 34 H 8.946368 10.225456 10.606838 9.789130 8.447535 35 H 11.194551 12.223385 12.142953 11.015374 9.868598 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204856 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260673 9.410598 9.524253 8.513307 7.227974 43 H 7.753560 9.007583 9.373753 8.572754 7.247285 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894431 4.154526 0.000000 34 H 11.991970 5.008644 3.572871 0.000000 35 H 13.351921 5.625595 7.021262 4.248734 0.000000 36 H 8.610157 6.653136 5.401913 4.511807 5.828154 37 H 6.580274 10.666582 7.292630 6.987954 10.097959 38 H 4.566924 12.444699 9.315189 8.853378 11.462935 39 H 2.665387 14.558794 11.651973 11.032027 13.184464 40 H 2.667073 13.164977 11.392953 10.308046 11.141464 41 H 4.583015 10.754236 8.960347 7.902988 9.013961 42 H 10.847432 4.578904 3.826683 4.525831 6.122993 43 H 10.749846 5.144615 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530814 6.313313 4.946017 4.292149 0.000000 41 H 4.103894 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426232 10.337902 8.855458 43 H 3.372047 6.051970 7.701670 9.822281 9.108605 41 42 43 41 H 0.000000 42 H 6.496014 0.000000 43 H 6.740257 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827811938 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475894307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1690 218. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001095 -0.000000211 -0.000000532 2 9 -0.000001809 0.000002704 0.000000656 3 9 0.000000912 0.000000001 0.000000368 4 8 -0.000001523 0.000000097 -0.000000579 5 1 -0.000001726 0.000000652 -0.000000326 6 7 -0.000002445 -0.000000326 -0.000001203 7 7 -0.000000913 -0.000000579 -0.000000646 8 7 -0.000001290 -0.000000732 -0.000000911 9 7 0.000000653 -0.000000306 0.000000094 10 7 0.000003704 -0.000000755 0.000001079 11 6 -0.000001694 -0.000000360 -0.000000869 12 6 -0.000002155 -0.000000547 -0.000001059 13 6 -0.000000697 -0.000000885 -0.000000659 14 6 -0.000000757 -0.000000051 -0.000000284 15 6 -0.000000525 0.000000629 0.000000174 16 6 -0.000001262 0.000001410 0.000000174 17 6 -0.000001122 0.000002114 0.000000633 18 6 -0.000000325 0.000001991 0.000000926 19 6 0.000000359 0.000001460 0.000000808 20 6 0.000000217 0.000000706 0.000000471 21 6 0.000000027 -0.000000179 -0.000000090 22 6 -0.000000059 -0.000000213 -0.000000128 23 6 -0.000000495 -0.000000384 -0.000000412 24 6 0.000000417 -0.000000329 -0.000000008 25 6 0.000001117 -0.000000434 0.000000206 26 6 0.000000915 -0.000000584 0.000000056 27 6 0.000001579 -0.000000641 0.000000284 28 6 0.000002460 -0.000000632 0.000000655 29 6 0.000002655 -0.000000489 0.000000821 30 6 0.000001996 -0.000000430 0.000000566 31 6 0.000003132 -0.000000700 0.000000863 32 1 -0.000001654 -0.000000214 -0.000000771 33 1 -0.000002580 -0.000000646 -0.000001339 34 1 -0.000001932 0.000001426 -0.000000043 35 1 -0.000000220 0.000002648 0.000001256 36 1 0.000000688 -0.000000195 0.000000181 37 1 -0.000000835 -0.000000417 -0.000000540 38 1 0.000000239 -0.000000639 -0.000000234 39 1 0.000001416 -0.000000775 0.000000167 40 1 0.000003343 -0.000000435 0.000001097 41 1 0.000002147 -0.000000301 0.000000704 42 1 0.000000002 -0.000001077 -0.000000553 43 1 -0.000000867 -0.000001374 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000001150 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 0.000000018 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= -5.91D-12 DEPred=-3.86D-12 R= 1.53D+00 Trust test= 1.53D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.72102469D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03512 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08789 0.00000 0.00000 0.00003 0.00003 -3.08785 D80 0.05477 0.00000 0.00000 0.00003 0.00003 0.05480 D81 0.06411 0.00000 0.00000 0.00003 0.00003 0.06414 D82 -3.07642 0.00000 0.00000 0.00003 0.00003 -3.07639 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-3.589943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233566 5.343779 7.762169 2 9 0 -0.194405 7.364160 1.412213 3 9 0 2.991348 10.101033 4.849274 4 8 0 2.755382 5.899210 5.089570 5 1 0 1.812182 5.708052 5.018230 6 7 0 4.877958 6.224325 1.533475 7 7 0 4.822031 8.232274 2.564657 8 7 0 4.703350 7.230561 3.463966 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131162 9.169924 15.925979 11 6 0 4.927771 7.576510 1.427354 12 6 0 4.727051 6.045531 2.830289 13 6 0 4.437386 7.514114 4.849487 14 6 0 2.941731 7.292269 5.172580 15 6 0 2.057496 8.057056 4.146132 16 6 0 1.276719 7.346041 3.235936 17 6 0 0.554450 8.056577 2.294859 18 6 0 0.537355 9.448228 2.270979 19 6 0 1.343650 10.155240 3.146610 20 6 0 2.095435 9.442817 4.036930 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230944 7.104865 7.620927 23 6 0 1.795334 5.502574 9.373656 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083423 6.438394 12.146903 27 6 0 0.720710 6.909107 13.395002 28 6 0 0.549311 8.281625 13.593530 29 6 0 0.744340 9.176109 12.536719 30 6 0 1.106478 8.695386 11.293529 31 6 0 0.173855 8.771803 14.881152 32 1 0 5.052086 8.090971 0.489010 33 1 0 4.635058 5.108503 3.351013 34 1 0 1.258574 6.267412 3.203865 35 1 0 -0.148959 9.934303 1.583835 36 1 0 2.595195 8.894971 6.619388 37 1 0 1.646554 4.628499 9.985832 38 1 0 1.216373 5.374988 12.012075 39 1 0 0.571117 6.221923 14.214383 40 1 0 0.610996 10.236045 12.695247 41 1 0 1.258888 9.376325 10.469658 42 1 0 4.715616 8.544806 5.032927 43 1 0 5.023326 6.850329 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446622 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438997 4.154136 4.670014 7 N 6.485190 5.219807 3.473203 4.011161 4.631512 8 N 5.304180 5.311831 3.617960 2.865251 3.618372 9 N 2.598219 7.655191 4.714029 4.189964 4.253677 10 N 9.320897 14.625806 11.546014 11.681501 11.607762 11 C 7.236968 5.126599 4.672525 4.576509 5.108073 12 C 5.570760 5.288710 4.851398 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479173 17 C 6.330102 1.348810 4.079622 4.160378 3.809752 18 C 7.062351 2.369872 3.618818 5.045753 4.812638 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843826 2.389704 2.694515 22 C 1.766743 6.670659 4.151783 2.852439 2.983367 23 C 1.677543 8.414817 6.560968 4.408220 4.360303 24 C 2.557208 8.556309 6.030202 4.879667 4.868673 25 C 3.983338 9.783443 7.036878 6.335879 6.299930 26 C 4.663357 10.850045 8.385135 7.272696 7.202949 27 C 6.038856 12.026294 9.400726 8.610457 8.532535 28 C 6.743324 12.238437 9.259363 9.102746 9.041786 29 C 6.300863 11.310130 8.062341 8.381073 8.348376 30 C 4.997409 10.055092 6.859811 7.001899 6.985812 31 C 8.165395 13.547302 10.504461 10.525737 10.456955 32 H 8.269823 5.376451 5.224834 5.589617 6.057153 33 H 5.028004 5.671918 5.465521 2.679735 3.332822 34 H 4.752036 2.554217 4.517358 2.435547 1.977696 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178262 3.367578 3.651475 37 H 2.408502 9.185854 7.625046 5.178570 5.086250 38 H 4.370052 10.876773 8.763091 7.110867 7.027076 39 H 6.720560 12.875802 10.421626 9.388150 9.293736 40 H 7.134582 11.670615 8.200219 9.014036 8.993451 41 H 4.953979 9.391389 5.925819 6.578386 6.593969 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033017 16 C 4.138301 3.715543 3.436151 5.578207 12.897514 17 C 4.757055 4.279709 4.388905 6.619117 13.693687 18 C 5.456948 4.463545 4.867933 6.859408 13.674188 19 C 5.526810 4.016915 4.465652 6.151649 12.901868 20 C 4.936437 3.326760 3.467504 5.038745 12.098830 21 C 5.697708 4.544377 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455291 7.935655 6.809327 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273384 10.441008 9.440593 3.704971 4.818495 27 C 12.587591 11.656242 10.704682 4.844014 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119043 10.814824 10.088298 4.204654 3.500518 30 C 10.751226 9.498054 8.739866 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047839 34 H 3.986477 4.119162 3.586334 5.784297 13.122809 35 H 6.247909 5.345059 5.864300 7.791813 14.362510 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658293 3.329761 7.685712 38 H 11.132369 10.508024 9.416598 4.059977 5.615696 39 H 13.392323 12.562957 11.561322 5.803264 3.480441 40 H 12.605000 11.152434 10.535504 4.841791 3.482103 41 H 10.143379 8.746078 8.096192 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484302 4.662788 4.679486 3.816355 2.384609 18 C 4.846729 5.426299 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279617 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789601 7.190648 5.612026 4.708107 5.824184 24 C 8.969954 7.610522 5.671265 4.773333 5.745743 25 C 10.326185 9.035967 6.991591 6.140968 7.019847 26 C 11.444782 10.011477 8.102995 7.267984 8.220780 27 C 12.703124 11.331800 9.338391 8.525723 9.415220 28 C 12.949283 11.760144 9.600234 8.809931 9.569660 29 C 11.978222 10.948848 8.688749 7.912516 8.566131 30 C 10.639341 9.578972 7.349561 6.542393 7.238590 31 C 14.318977 13.167667 10.972411 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198784 4.726866 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281674 3.495586 3.790407 2.785532 2.174619 35 H 5.599720 6.360163 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903960 2.186777 2.666124 37 H 9.628327 7.918285 6.519015 5.651596 6.784245 38 H 11.430551 9.852902 8.139623 7.309686 8.353086 39 H 13.576577 12.120251 10.213671 9.408488 10.341504 40 H 12.356095 11.481277 9.143639 8.407655 8.940231 41 H 9.922867 9.026754 6.719896 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494091 5.664220 6.081245 5.487403 4.281287 23 C 6.429536 7.627063 8.221844 7.786361 6.640498 24 C 6.543472 7.632158 7.996575 7.391340 6.289056 25 C 7.848115 8.849344 9.095734 8.427540 7.403944 26 C 8.959159 9.998055 10.338819 9.741044 8.707605 27 C 10.183647 11.160533 11.411601 10.768239 9.791989 28 C 10.425171 11.300914 11.382498 10.643287 9.750254 29 C 9.494058 10.304616 10.271432 9.460022 8.610633 30 C 8.171568 9.038190 9.071774 8.280080 7.361720 31 C 11.783894 12.612342 12.633533 11.873576 11.033579 32 H 4.727993 4.846752 5.039876 5.007648 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842464 3.900620 2.686816 37 H 7.285802 8.490906 9.164009 8.798385 7.666067 38 H 8.994961 10.102146 10.580232 10.072909 8.995717 39 H 11.058382 12.059904 12.371543 11.771295 10.783239 40 H 9.913318 10.626446 10.454255 9.577045 8.820386 41 H 7.513262 8.310554 8.230682 7.364844 6.487235 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272998 33 H 4.633324 5.291256 6.670199 7.267155 8.716175 34 H 3.878535 4.599703 6.240144 6.583234 7.950679 35 H 6.010101 7.079275 9.170704 8.914647 9.955220 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638570 3.393261 40 H 6.936748 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232938 5.433388 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425287 13.664635 13.857842 12.840619 11.518280 33 H 9.578643 10.929136 11.474807 10.773129 9.402136 34 H 8.946387 10.225474 10.606849 9.789132 8.447535 35 H 11.194577 12.223411 12.142969 11.015376 9.868597 36 H 6.234874 7.305223 7.293867 6.206408 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260657 9.410583 9.524247 8.513311 7.227980 43 H 7.753538 9.007563 9.373744 8.572757 7.247290 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008646 3.572865 0.000000 35 H 13.351938 5.625601 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511809 5.828155 37 H 6.580271 10.666583 7.292625 6.987963 10.097969 38 H 4.566925 12.444689 9.315172 8.853404 11.462970 39 H 2.665387 14.558787 11.651958 11.032051 13.184499 40 H 2.667073 13.164986 11.392957 10.308042 11.141457 41 H 4.583015 10.754246 8.960353 7.902979 9.013946 42 H 10.847426 4.578904 3.826683 4.525829 6.122992 43 H 10.749837 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585781 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530818 6.313310 4.946017 4.292149 0.000000 41 H 4.103900 4.788133 4.288538 4.944314 2.472272 42 H 2.671265 7.020532 8.426207 10.337881 8.855470 43 H 3.372047 6.051963 7.701638 9.822254 9.108616 41 42 43 41 H 0.000000 42 H 6.496032 0.000000 43 H 6.740274 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825463384 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473545791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2053 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2896 1245. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001072 -0.000000272 -0.000000561 2 9 -0.000001816 0.000002709 0.000000671 3 9 0.000000890 0.000000020 0.000000360 4 8 -0.000001612 0.000000071 -0.000000576 5 1 -0.000001680 0.000000654 -0.000000351 6 7 -0.000002467 -0.000000379 -0.000001106 7 7 -0.000000969 -0.000000559 -0.000000675 8 7 -0.000001228 -0.000000668 -0.000000805 9 7 0.000000632 -0.000000295 0.000000130 10 7 0.000003686 -0.000000755 0.000001081 11 6 -0.000001666 -0.000000358 -0.000000825 12 6 -0.000002187 -0.000000593 -0.000001231 13 6 -0.000000658 -0.000000868 -0.000000757 14 6 -0.000000664 -0.000000051 -0.000000337 15 6 -0.000000571 0.000000742 0.000000150 16 6 -0.000001266 0.000001393 0.000000245 17 6 -0.000001134 0.000002001 0.000000578 18 6 -0.000000293 0.000002118 0.000000933 19 6 0.000000410 0.000001385 0.000000890 20 6 0.000000194 0.000000682 0.000000406 21 6 -0.000000009 -0.000000136 -0.000000025 22 6 -0.000000088 -0.000000195 -0.000000141 23 6 -0.000000504 -0.000000337 -0.000000355 24 6 0.000000439 -0.000000364 -0.000000064 25 6 0.000001111 -0.000000481 0.000000218 26 6 0.000000912 -0.000000588 0.000000040 27 6 0.000001568 -0.000000697 0.000000278 28 6 0.000002440 -0.000000591 0.000000680 29 6 0.000002676 -0.000000471 0.000000788 30 6 0.000002005 -0.000000394 0.000000593 31 6 0.000003156 -0.000000697 0.000000881 32 1 -0.000001661 -0.000000209 -0.000000756 33 1 -0.000002558 -0.000000631 -0.000001340 34 1 -0.000001914 0.000001413 -0.000000030 35 1 -0.000000222 0.000002634 0.000001261 36 1 0.000000698 -0.000000200 0.000000170 37 1 -0.000000827 -0.000000419 -0.000000549 38 1 0.000000224 -0.000000635 -0.000000231 39 1 0.000001408 -0.000000770 0.000000160 40 1 0.000003350 -0.000000441 0.000001100 41 1 0.000002159 -0.000000302 0.000000698 42 1 0.000000003 -0.000001091 -0.000000553 43 1 -0.000000891 -0.000001374 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001150 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 0.000000013 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= 4.09D-12 DEPred=-3.59D-12 R=-1.14D+00 Trust test=-1.14D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.14799509D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 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0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00002 -0.00002 -3.08787 D80 0.05480 -0.00000 0.00000 -0.00002 -0.00002 0.05478 D81 0.06414 -0.00000 0.00000 -0.00002 -0.00002 0.06412 D82 -3.07639 -0.00000 0.00000 -0.00002 -0.00002 -3.07641 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.463972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233575 5.343780 7.762171 2 9 0 -0.194411 7.364150 1.412223 3 9 0 2.991347 10.101034 4.849272 4 8 0 2.755391 5.899211 5.089572 5 1 0 1.812192 5.708050 5.018232 6 7 0 4.877956 6.224329 1.533471 7 7 0 4.822025 8.232278 2.564652 8 7 0 4.703352 7.230566 3.463963 9 7 0 1.900428 7.716658 8.766761 10 7 0 -0.131171 9.169925 15.925976 11 6 0 4.927763 7.576514 1.427350 12 6 0 4.727055 6.045536 2.830286 13 6 0 4.437391 7.514118 4.849484 14 6 0 2.941737 7.292270 5.172581 15 6 0 2.057497 8.057054 4.146134 16 6 0 1.276719 7.346036 3.235942 17 6 0 0.554445 8.056569 2.294865 18 6 0 0.537348 9.448220 2.270984 19 6 0 1.343643 10.155235 3.146612 20 6 0 2.095433 9.442815 4.036931 21 6 0 2.587092 7.820919 6.500031 22 6 0 2.230950 7.104865 7.620928 23 6 0 1.795340 5.502574 9.373657 24 6 0 1.660193 6.847937 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083400 6.438392 12.146897 27 6 0 0.720684 6.909106 13.394994 28 6 0 0.549307 8.281626 13.593528 29 6 0 0.744360 9.176112 12.536722 30 6 0 1.106500 8.695388 11.293534 31 6 0 0.173848 8.771804 14.881149 32 1 0 5.052072 8.090975 0.489005 33 1 0 4.635068 5.108508 3.351011 34 1 0 1.258576 6.267407 3.203872 35 1 0 -0.148970 9.934293 1.583842 36 1 0 2.595200 8.894972 6.619388 37 1 0 1.646564 4.628499 9.985833 38 1 0 1.216331 5.374984 12.012065 39 1 0 0.571072 6.221920 14.214371 40 1 0 0.611033 10.236049 12.695255 41 1 0 1.258929 9.376328 10.469667 42 1 0 4.715618 8.544812 5.032923 43 1 0 5.023333 6.850335 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092169 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154135 4.670012 7 N 6.485190 5.219805 3.473200 4.011159 4.631509 8 N 5.304182 5.311832 3.617959 2.865251 3.618371 9 N 2.598219 7.655184 4.714030 4.189964 4.253677 10 N 9.320897 14.625794 11.546014 11.681501 11.607761 11 C 7.236968 5.126597 4.672522 4.576507 5.108069 12 C 5.570762 5.288712 4.851397 3.002206 3.660250 13 C 4.248637 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479170 17 C 6.330097 1.348810 4.079622 4.160378 3.809749 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670654 4.151783 2.852438 2.983367 23 C 1.677543 8.414809 6.560969 4.408219 4.360302 24 C 2.557209 8.556301 6.030203 4.879667 4.868672 25 C 3.983338 9.783434 7.036879 6.335878 6.299929 26 C 4.663357 10.850026 8.385138 7.272696 7.202944 27 C 6.038856 12.026275 9.400728 8.610457 8.532531 28 C 6.743324 12.238426 9.259364 9.102745 9.041785 29 C 6.300863 11.310128 8.062340 8.381072 8.348378 30 C 4.997409 10.055092 6.859810 7.001899 6.985814 31 C 8.165395 13.547290 10.504461 10.525737 10.456954 32 H 8.269822 5.376448 5.224831 5.589615 6.057149 33 H 5.028007 5.671922 5.465521 2.679737 3.332823 34 H 4.752031 2.554217 4.517359 2.435547 1.977693 35 H 8.057362 2.576268 4.533478 6.083366 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185846 7.625047 5.178569 5.086249 38 H 4.370052 10.876747 8.763095 7.110867 7.027068 39 H 6.720560 12.875778 10.421628 9.388149 9.293730 40 H 7.134582 11.670619 8.200217 9.014036 8.993455 41 H 4.953980 9.391398 5.925817 6.578386 6.593975 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905508 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095541 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635810 12.033013 16 C 4.138301 3.715541 3.436152 5.578202 12.897507 17 C 4.757054 4.279707 4.388906 6.619112 13.693677 18 C 5.456947 4.463542 4.867933 6.859403 13.674178 19 C 5.526809 4.016912 4.465652 6.151646 12.901862 20 C 4.936436 3.326757 3.467504 5.038743 12.098826 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455291 7.935656 6.809329 2.298158 7.752019 24 C 8.845346 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431134 5.370337 26 C 11.273388 10.441013 9.440600 3.704972 4.818495 27 C 12.587595 11.656247 10.704689 4.844015 3.498975 28 C 12.977466 11.827707 10.998586 5.044045 2.586975 29 C 12.119041 10.814821 10.088296 4.204653 3.500519 30 C 10.751224 9.498051 8.739864 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319627 33 H 2.146510 3.226647 2.126159 6.603866 14.047842 34 H 3.986478 4.119161 3.586335 5.784292 13.122802 35 H 6.247908 5.345057 5.864300 7.791807 14.362499 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188633 8.839949 7.658295 3.329761 7.685713 38 H 11.132376 10.508033 9.416610 4.059978 5.615695 39 H 13.392329 12.562965 11.561331 5.803265 3.480441 40 H 12.604996 11.152428 10.535499 4.841790 3.482104 41 H 10.143374 8.746071 8.096186 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939042 43 H 4.000194 3.234112 2.078038 4.614613 11.875699 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709539 3.552691 2.554554 1.394135 17 C 4.484300 4.662789 4.679486 3.816354 2.384609 18 C 4.846726 5.426299 5.059619 4.341483 2.786105 19 C 4.738310 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190650 5.612030 4.708107 5.824181 24 C 8.969955 7.610524 5.671269 4.773333 5.745740 25 C 10.326186 9.035969 6.991595 6.140968 7.019844 26 C 11.444786 10.011483 8.103004 7.267985 8.220774 27 C 12.703128 11.331806 9.338399 8.525724 9.415215 28 C 12.949283 11.760146 9.600238 8.809931 9.569656 29 C 11.978219 10.948848 8.688747 7.912515 8.566130 30 C 10.639338 9.578971 7.349558 6.542392 7.238590 31 C 14.318978 13.167669 10.972414 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495588 3.790407 2.785532 2.174619 35 H 5.599717 6.360163 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651596 6.784242 38 H 11.430558 9.852912 8.139637 7.309688 8.353079 39 H 13.576582 12.120259 10.213682 9.408489 10.341497 40 H 12.356090 11.481273 9.143634 8.407653 8.940231 41 H 9.922861 9.026749 6.719888 5.935845 6.508860 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664217 6.081241 5.487401 4.281285 23 C 6.429531 7.627057 8.221838 7.786358 6.640496 24 C 6.543466 7.632151 7.996569 7.391336 6.289054 25 C 7.848109 8.849337 9.095727 8.427536 7.403942 26 C 8.959147 9.998040 10.338805 9.741035 8.707600 27 C 10.183636 11.160518 11.411587 10.768230 9.791984 28 C 10.425164 11.300905 11.382490 10.643281 9.750251 29 C 9.494056 10.304614 10.271430 9.460021 8.610631 30 C 8.171568 9.038190 9.071775 8.280080 7.361719 31 C 11.783887 12.612333 12.633524 11.873570 11.033576 32 H 4.727990 4.846748 5.039871 5.007644 4.812169 33 H 4.037113 5.143733 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285796 8.490899 9.164003 8.798381 7.666065 38 H 8.994945 10.102126 10.580214 10.072897 8.995711 39 H 11.058367 12.059885 12.371525 11.771284 10.783233 40 H 9.913320 10.626450 10.454258 9.577047 8.820387 41 H 7.513267 8.310562 8.230689 7.364849 6.487237 42 H 4.061063 5.005067 5.089440 4.185911 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393674 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157184 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291258 6.670202 7.267158 8.716179 34 H 3.878533 4.599699 6.240138 6.583228 7.950673 35 H 6.010100 7.079272 9.170697 8.914640 9.955212 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865849 6.051875 5.870072 7.065288 43 H 2.813236 3.526821 5.232943 5.433393 6.755129 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840615 11.518277 33 H 9.578650 10.929143 11.474810 10.773129 9.402136 34 H 8.946374 10.225462 10.606841 9.789130 8.447535 35 H 11.194560 12.223394 12.142959 11.015374 9.868597 36 H 6.234875 7.305225 7.293867 6.206407 4.909551 37 H 2.874555 4.204855 5.250216 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260668 9.410593 9.524251 8.513309 7.227977 43 H 7.753552 9.007575 9.373750 8.572756 7.247287 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991974 5.008644 3.572869 0.000000 35 H 13.351927 5.625596 7.021261 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292628 6.987957 10.097962 38 H 4.566924 12.444695 9.315182 8.853387 11.462948 39 H 2.665387 14.558791 11.651967 11.032036 13.184477 40 H 2.667073 13.164980 11.392955 10.308044 11.141461 41 H 4.583015 10.754240 8.960349 7.902984 9.013955 42 H 10.847430 4.578904 3.826683 4.525830 6.122992 43 H 10.749843 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585784 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103897 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426223 10.337895 8.855463 43 H 3.372047 6.051967 7.701658 9.822271 9.108610 41 42 43 41 H 0.000000 42 H 6.496022 0.000000 43 H 6.740264 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827278778 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475361153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000020 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2484 1704. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001089 -0.000000222 -0.000000548 2 9 -0.000001810 0.000002708 0.000000661 3 9 0.000000861 -0.000000033 0.000000322 4 8 -0.000001535 0.000000075 -0.000000583 5 1 -0.000001716 0.000000661 -0.000000327 6 7 -0.000002450 -0.000000336 -0.000001180 7 7 -0.000000924 -0.000000569 -0.000000647 8 7 -0.000001283 -0.000000729 -0.000000890 9 7 0.000000650 -0.000000265 0.000000096 10 7 0.000003704 -0.000000758 0.000001069 11 6 -0.000001688 -0.000000360 -0.000000866 12 6 -0.000002159 -0.000000554 -0.000001089 13 6 -0.000000683 -0.000000880 -0.000000685 14 6 -0.000000734 -0.000000060 -0.000000295 15 6 -0.000000555 0.000000711 0.000000144 16 6 -0.000001269 0.000001402 0.000000189 17 6 -0.000001123 0.000002088 0.000000617 18 6 -0.000000305 0.000002045 0.000000937 19 6 0.000000383 0.000001352 0.000000847 20 6 0.000000249 0.000000761 0.000000488 21 6 0.000000028 -0.000000159 -0.000000110 22 6 -0.000000065 -0.000000229 -0.000000128 23 6 -0.000000496 -0.000000376 -0.000000389 24 6 0.000000414 -0.000000384 0.000000006 25 6 0.000001119 -0.000000443 0.000000196 26 6 0.000000908 -0.000000594 0.000000077 27 6 0.000001574 -0.000000642 0.000000282 28 6 0.000002461 -0.000000625 0.000000643 29 6 0.000002658 -0.000000493 0.000000828 30 6 0.000001993 -0.000000402 0.000000583 31 6 0.000003132 -0.000000694 0.000000880 32 1 -0.000001656 -0.000000212 -0.000000767 33 1 -0.000002576 -0.000000642 -0.000001340 34 1 -0.000001927 0.000001417 -0.000000042 35 1 -0.000000222 0.000002647 0.000001259 36 1 0.000000689 -0.000000181 0.000000182 37 1 -0.000000835 -0.000000418 -0.000000538 38 1 0.000000238 -0.000000643 -0.000000237 39 1 0.000001415 -0.000000774 0.000000163 40 1 0.000003347 -0.000000438 0.000001096 41 1 0.000002152 -0.000000297 0.000000695 42 1 -0.000000003 -0.000001078 -0.000000551 43 1 -0.000000870 -0.000001375 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000001150 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 0.000000010 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= -1.50D-11 DEPred=-1.46D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.44077942D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 -0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23535 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24378 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08787 0.00000 0.00000 0.00002 0.00002 -3.08785 D80 0.05478 0.00000 0.00000 0.00002 0.00002 0.05480 D81 0.06412 0.00000 0.00000 0.00002 0.00002 0.06414 D82 -3.07641 0.00000 0.00000 0.00002 0.00002 -3.07639 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.096982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233567 5.343779 7.762170 2 9 0 -0.194407 7.364159 1.412215 3 9 0 2.991349 10.101033 4.849274 4 8 0 2.755384 5.899210 5.089571 5 1 0 1.812184 5.708052 5.018230 6 7 0 4.877957 6.224326 1.533474 7 7 0 4.822030 8.232274 2.564656 8 7 0 4.703350 7.230562 3.463966 9 7 0 1.900425 7.716658 8.766761 10 7 0 -0.131164 9.169924 15.925979 11 6 0 4.927769 7.576510 1.427353 12 6 0 4.727051 6.045532 2.830288 13 6 0 4.437387 7.514114 4.849486 14 6 0 2.941732 7.292269 5.172581 15 6 0 2.057496 8.057056 4.146132 16 6 0 1.276719 7.346040 3.235937 17 6 0 0.554449 8.056576 2.294860 18 6 0 0.537355 9.448227 2.270980 19 6 0 1.343649 10.155240 3.146610 20 6 0 2.095435 9.442817 4.036931 21 6 0 2.587088 7.820918 6.500031 22 6 0 2.230945 7.104865 7.620927 23 6 0 1.795335 5.502574 9.373656 24 6 0 1.660190 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083420 6.438394 12.146902 27 6 0 0.720706 6.909107 13.395001 28 6 0 0.549310 8.281625 13.593530 29 6 0 0.744342 9.176110 12.536719 30 6 0 1.106480 8.695386 11.293530 31 6 0 0.173853 8.771803 14.881151 32 1 0 5.052083 8.090971 0.489009 33 1 0 4.635060 5.108504 3.351012 34 1 0 1.258574 6.267411 3.203867 35 1 0 -0.148960 9.934302 1.583837 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646556 4.628499 9.985832 38 1 0 1.216369 5.374987 12.012074 39 1 0 0.571111 6.221922 14.214381 40 1 0 0.611000 10.236046 12.695248 41 1 0 1.258893 9.376325 10.469659 42 1 0 4.715617 8.544807 5.032926 43 1 0 5.023327 6.850329 5.481707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092173 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154135 4.670014 7 N 6.485190 5.219806 3.473202 4.011160 4.631511 8 N 5.304181 5.311831 3.617960 2.865251 3.618372 9 N 2.598219 7.655189 4.714029 4.189964 4.253677 10 N 9.320897 14.625803 11.546014 11.681501 11.607762 11 C 7.236968 5.126598 4.672524 4.576508 5.108072 12 C 5.570761 5.288711 4.851397 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479172 17 C 6.330101 1.348810 4.079622 4.160378 3.809751 18 C 7.062350 2.369872 3.618818 5.045753 4.812637 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694515 22 C 1.766743 6.670658 4.151783 2.852438 2.983367 23 C 1.677543 8.414815 6.560969 4.408220 4.360303 24 C 2.557208 8.556307 6.030203 4.879667 4.868673 25 C 3.983338 9.783441 7.036878 6.335878 6.299930 26 C 4.663357 10.850041 8.385136 7.272696 7.202948 27 C 6.038856 12.026290 9.400726 8.610457 8.532534 28 C 6.743324 12.238435 9.259363 9.102746 9.041786 29 C 6.300863 11.310128 8.062341 8.381073 8.348376 30 C 4.997409 10.055091 6.859811 7.001899 6.985812 31 C 8.165395 13.547300 10.504461 10.525737 10.456955 32 H 8.269823 5.376450 5.224833 5.589616 6.057152 33 H 5.028005 5.671919 5.465521 2.679736 3.332822 34 H 4.752035 2.554217 4.517358 2.435547 1.977696 35 H 8.057365 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185853 7.625046 5.178570 5.086250 38 H 4.370052 10.876769 8.763092 7.110867 7.027075 39 H 6.720560 12.875798 10.421626 9.388150 9.293736 40 H 7.134582 11.670614 8.200219 9.014036 8.993451 41 H 4.953979 9.391389 5.925819 6.578386 6.593969 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905505 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506866 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784113 14.312973 13 C 3.585191 2.425727 1.439029 4.671429 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033016 16 C 4.138301 3.715542 3.436151 5.578206 12.897513 17 C 4.757054 4.279708 4.388905 6.619116 13.693685 18 C 5.456948 4.463544 4.867933 6.859407 13.674186 19 C 5.526809 4.016914 4.465652 6.151648 12.901867 20 C 4.936437 3.326759 3.467504 5.038745 12.098829 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455291 7.935655 6.809327 2.298158 7.752018 24 C 8.845346 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273385 10.441008 9.440594 3.704971 4.818495 27 C 12.587592 11.656243 10.704683 4.844014 3.498975 28 C 12.977465 11.827706 10.998584 5.044045 2.586975 29 C 12.119043 10.814823 10.088298 4.204654 3.500518 30 C 10.751226 9.498053 8.739866 2.823618 4.818354 31 C 14.379803 13.175458 12.379172 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047840 34 H 3.986477 4.119161 3.586334 5.784296 13.122807 35 H 6.247908 5.345058 5.864300 7.791812 14.362508 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658294 3.329761 7.685712 38 H 11.132370 10.508025 9.416600 4.059977 5.615696 39 H 13.392324 12.562958 11.561323 5.803264 3.480441 40 H 12.604999 11.152433 10.535503 4.841791 3.482103 41 H 10.143378 8.746077 8.096192 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939038 43 H 4.000195 3.234112 2.078038 4.614610 11.875694 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816355 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566056 2.556314 3.607070 23 C 8.789601 7.190648 5.612027 4.708107 5.824183 24 C 8.969954 7.610522 5.671266 4.773333 5.745742 25 C 10.326185 9.035967 6.991592 6.140968 7.019847 26 C 11.444783 10.011478 8.102997 7.267984 8.220779 27 C 12.703125 11.331801 9.338392 8.525723 9.415219 28 C 12.949283 11.760144 9.600235 8.809931 9.569659 29 C 11.978221 10.948849 8.688749 7.912516 8.566131 30 C 10.639340 9.578972 7.349561 6.542393 7.238590 31 C 14.318978 13.167667 10.972411 10.203260 10.922436 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281674 3.495587 3.790407 2.785532 2.174619 35 H 5.599719 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519016 5.651596 6.784244 38 H 11.430552 9.852904 8.139625 7.309687 8.353085 39 H 13.576578 12.120253 10.213673 9.408488 10.341503 40 H 12.356094 11.481276 9.143639 8.407654 8.940230 41 H 9.922866 9.026754 6.719896 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494091 5.664220 6.081244 5.487403 4.281287 23 C 6.429535 7.627062 8.221843 7.786361 6.640498 24 C 6.543471 7.632156 7.996574 7.391339 6.289055 25 C 7.848114 8.849343 9.095732 8.427539 7.403944 26 C 8.959157 9.998053 10.338816 9.741043 8.707604 27 C 10.183645 11.160531 11.411598 10.768237 9.791988 28 C 10.425170 11.300912 11.382497 10.643286 9.750254 29 C 9.494057 10.304615 10.271431 9.460021 8.610632 30 C 8.171567 9.038190 9.071774 8.280080 7.361719 31 C 11.783892 12.612340 12.633531 11.873574 11.033578 32 H 4.727992 4.846750 5.039874 5.007647 4.812172 33 H 4.037111 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686816 37 H 7.285801 8.490904 9.164008 8.798384 7.666067 38 H 8.994958 10.102144 10.580229 10.072907 8.995716 39 H 11.058380 12.059901 12.371540 11.771294 10.783238 40 H 9.913318 10.626446 10.454254 9.577044 8.820386 41 H 7.513262 8.310554 8.230682 7.364844 6.487235 42 H 4.061062 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272998 33 H 4.633325 5.291257 6.670200 7.267156 8.716176 34 H 3.878534 4.599702 6.240143 6.583232 7.950678 35 H 6.010101 7.079275 9.170702 8.914646 9.955219 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638570 3.393261 40 H 6.936748 6.178774 5.902658 4.610815 3.394535 41 H 4.465572 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870069 7.065285 43 H 2.813235 3.526819 5.232939 5.433389 6.755125 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425288 13.664635 13.857841 12.840618 11.518280 33 H 9.578645 10.929137 11.474807 10.773129 9.402137 34 H 8.946385 10.225472 10.606847 9.789131 8.447534 35 H 11.194574 12.223408 12.142967 11.015374 9.868596 36 H 6.234874 7.305224 7.293867 6.206408 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260659 9.410585 9.524248 8.513311 7.227980 43 H 7.753541 9.007565 9.373746 8.572757 7.247290 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991979 5.008646 3.572866 0.000000 35 H 13.351936 5.625599 7.021260 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828154 37 H 6.580271 10.666583 7.292626 6.987962 10.097968 38 H 4.566925 12.444690 9.315173 8.853401 11.462967 39 H 2.665387 14.558788 11.651960 11.032049 13.184496 40 H 2.667073 13.164985 11.392957 10.308041 11.141456 41 H 4.583015 10.754245 8.960353 7.902979 9.013946 42 H 10.847427 4.578904 3.826683 4.525829 6.122992 43 H 10.749838 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585781 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530818 6.313310 4.946017 4.292149 0.000000 41 H 4.103900 4.788133 4.288538 4.944314 2.472272 42 H 2.671265 7.020533 8.426209 10.337883 8.855469 43 H 3.372047 6.051963 7.701641 9.822257 9.108616 41 42 43 41 H 0.000000 42 H 6.496031 0.000000 43 H 6.740274 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825879125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473961523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000017 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2317. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2317. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2391 1943. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001113 -0.000000244 -0.000000410 2 9 -0.000001814 0.000002698 0.000000655 3 9 0.000000934 0.000000082 0.000000415 4 8 -0.000001623 0.000000080 -0.000000580 5 1 -0.000001668 0.000000644 -0.000000354 6 7 -0.000002463 -0.000000373 -0.000001124 7 7 -0.000000954 -0.000000570 -0.000000652 8 7 -0.000001249 -0.000000697 -0.000000831 9 7 0.000000649 -0.000000475 0.000000104 10 7 0.000003684 -0.000000749 0.000001097 11 6 -0.000001674 -0.000000364 -0.000000845 12 6 -0.000002176 -0.000000562 -0.000001187 13 6 -0.000000660 -0.000000866 -0.000000725 14 6 -0.000000744 0.000000028 -0.000000202 15 6 -0.000000502 0.000000484 0.000000210 16 6 -0.000001233 0.000001460 0.000000239 17 6 -0.000001169 0.000001893 0.000000596 18 6 -0.000000498 0.000001704 0.000000739 19 6 0.000000393 0.000002355 0.000000830 20 6 0.000000345 0.000000260 0.000000580 21 6 -0.000000053 -0.000000223 0.000000084 22 6 -0.000000056 -0.000000059 -0.000000184 23 6 -0.000000470 -0.000000330 -0.000000488 24 6 0.000000461 -0.000000251 -0.000000194 25 6 0.000001118 -0.000000492 0.000000206 26 6 0.000000906 -0.000000589 0.000000042 27 6 0.000001555 -0.000000632 0.000000286 28 6 0.000002434 -0.000000593 0.000000712 29 6 0.000002672 -0.000000506 0.000000834 30 6 0.000002007 -0.000000392 0.000000594 31 6 0.000003181 -0.000000736 0.000000776 32 1 -0.000001661 -0.000000208 -0.000000762 33 1 -0.000002561 -0.000000631 -0.000001344 34 1 -0.000001918 0.000001436 -0.000000031 35 1 -0.000000224 0.000002681 0.000001243 36 1 0.000000700 -0.000000281 0.000000159 37 1 -0.000000818 -0.000000368 -0.000000577 38 1 0.000000215 -0.000000626 -0.000000232 39 1 0.000001400 -0.000000772 0.000000148 40 1 0.000003363 -0.000000445 0.000001095 41 1 0.000002168 -0.000000310 0.000000709 42 1 0.000000007 -0.000001106 -0.000000562 43 1 -0.000000891 -0.000001359 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000073 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= 4.55D-12 DEPred=-1.10D-12 R=-4.15D+00 Trust test=-4.15D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.14909423D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60194 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16035 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84920 0.00000 0.00000 0.00001 0.00001 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00005 -0.00005 -3.08791 D80 0.05480 -0.00000 0.00000 -0.00005 -0.00005 0.05475 D81 0.06414 -0.00000 0.00000 -0.00005 -0.00005 0.06409 D82 -3.07639 -0.00000 0.00000 -0.00005 -0.00005 -3.07644 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.046765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233586 5.343781 7.762173 2 9 0 -0.194416 7.364133 1.412231 3 9 0 2.991337 10.101035 4.849270 4 8 0 2.755402 5.899211 5.089575 5 1 0 1.812204 5.708046 5.018233 6 7 0 4.877957 6.224335 1.533470 7 7 0 4.822017 8.232285 2.564648 8 7 0 4.703353 7.230574 3.463961 9 7 0 1.900431 7.716658 8.766761 10 7 0 -0.131178 9.169926 15.925972 11 6 0 4.927756 7.576520 1.427346 12 6 0 4.727062 6.045543 2.830285 13 6 0 4.437394 7.514126 4.849482 14 6 0 2.941742 7.292271 5.172582 15 6 0 2.057496 8.057050 4.146136 16 6 0 1.276719 7.346028 3.235946 17 6 0 0.554440 8.056557 2.294871 18 6 0 0.537336 9.448208 2.270989 19 6 0 1.343630 10.155229 3.146614 20 6 0 2.095424 9.442812 4.036932 21 6 0 2.587096 7.820920 6.500032 22 6 0 2.230957 7.104866 7.620929 23 6 0 1.795349 5.502575 9.373657 24 6 0 1.660197 6.847937 9.749143 25 6 0 1.278790 7.323853 11.084018 26 6 0 1.083363 6.438390 12.146887 27 6 0 0.720645 6.909104 13.394983 28 6 0 0.549305 8.281627 13.593526 29 6 0 0.744395 9.176115 12.536730 30 6 0 1.106537 8.695391 11.293542 31 6 0 0.173843 8.771805 14.881146 32 1 0 5.052059 8.090981 0.489000 33 1 0 4.635082 5.108515 3.351012 34 1 0 1.258581 6.267399 3.203878 35 1 0 -0.148986 9.934276 1.583847 36 1 0 2.595201 8.894973 6.619388 37 1 0 1.646577 4.628499 9.985834 38 1 0 1.216264 5.374979 12.012048 39 1 0 0.571003 6.221915 14.214352 40 1 0 0.611096 10.236055 12.695269 41 1 0 1.258995 9.376334 10.469683 42 1 0 4.715617 8.544821 5.032919 43 1 0 5.023340 6.850346 5.481701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092163 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779132 4.936626 4.215298 0.000000 5 H 2.799904 4.446616 4.551621 0.965017 0.000000 6 N 6.823842 5.200270 5.438995 4.154134 4.670008 7 N 6.485191 5.219804 3.473199 4.011158 4.631505 8 N 5.304183 5.311833 3.617959 2.865250 3.618369 9 N 2.598218 7.655179 4.714028 4.189963 4.253677 10 N 9.320897 14.625784 11.546012 11.681500 11.607761 11 C 7.236968 5.126596 4.672522 4.576506 5.108065 12 C 5.570763 5.288714 4.851397 3.002206 3.660248 13 C 4.248639 5.769822 2.963642 2.344076 3.190928 14 C 3.317240 4.897028 2.827745 1.407916 1.951781 15 C 4.524219 3.609083 2.354640 2.456302 2.517646 16 C 5.040964 2.343182 3.623920 2.777718 2.479167 17 C 6.330092 1.348810 4.079622 4.160377 3.809746 18 C 7.062343 2.369872 3.618818 5.045753 4.812634 19 C 6.726473 3.628207 2.370003 4.886910 4.847675 20 C 5.540628 4.056270 1.376885 3.755094 3.871903 21 C 2.802532 5.816458 2.843826 2.389703 2.694517 22 C 1.766743 6.670650 4.151782 2.852438 2.983368 23 C 1.677543 8.414801 6.560968 4.408218 4.360301 24 C 2.557208 8.556293 6.030202 4.879666 4.868673 25 C 3.983338 9.783426 7.036877 6.335877 6.299930 26 C 4.663357 10.850002 8.385138 7.272694 7.202938 27 C 6.038856 12.026252 9.400727 8.610455 8.532526 28 C 6.743324 12.238417 9.259361 9.102745 9.041786 29 C 6.300863 11.310134 8.062336 8.381072 8.348384 30 C 4.997410 10.055100 6.859806 7.001899 6.985822 31 C 8.165395 13.547281 10.504459 10.525736 10.456955 32 H 8.269821 5.376445 5.224830 5.589613 6.057144 33 H 5.028009 5.671925 5.465522 2.679739 3.332823 34 H 4.752027 2.554217 4.517359 2.435547 1.977690 35 H 8.057357 2.576267 4.533478 6.083366 5.788116 36 H 3.748024 6.102452 2.178262 3.367578 3.651477 37 H 2.408501 9.185838 7.625045 5.178567 5.086248 38 H 4.370052 10.876712 8.763097 7.110865 7.027057 39 H 6.720560 12.875746 10.421629 9.388147 9.293721 40 H 7.134582 11.670636 8.200212 9.014037 8.993465 41 H 4.953981 9.391421 5.925811 6.578387 6.593988 42 H 4.884256 6.213842 2.329950 3.293160 4.059226 43 H 3.905511 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963240 6.875154 6.017669 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204863 1.344026 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349684 2.454887 3.765973 11.340363 15 C 4.259093 3.189732 2.854643 4.635807 12.033010 16 C 4.138301 3.715539 3.436152 5.578198 12.897501 17 C 4.757055 4.279705 4.388906 6.619107 13.693669 18 C 5.456948 4.463541 4.867934 6.859398 13.674170 19 C 5.526811 4.016912 4.465654 6.151643 12.901856 20 C 4.936436 3.326756 3.467504 5.038741 12.098823 21 C 5.697708 4.544375 3.747637 2.370747 9.902382 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455291 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993621 1.333215 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273393 10.441020 9.440608 3.704972 4.818494 27 C 12.587600 11.656253 10.704696 4.844015 3.498974 28 C 12.977467 11.827707 10.998588 5.044045 2.586975 29 C 12.119038 10.814816 10.088292 4.204652 3.500518 30 C 10.751220 9.498045 8.739858 2.823616 4.818354 31 C 14.379804 13.175460 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319626 33 H 2.146510 3.226647 2.126159 6.603868 14.047844 34 H 3.986477 4.119159 3.586336 5.784289 13.122796 35 H 6.247908 5.345055 5.864301 7.791803 14.362489 36 H 6.181412 4.673199 4.143821 2.546044 9.701611 37 H 9.188633 8.839949 7.658296 3.329761 7.685715 38 H 11.132385 10.508045 9.416624 4.059979 5.615695 39 H 13.392335 12.562974 11.561342 5.803265 3.480441 40 H 12.604990 11.152419 10.535490 4.841789 3.482104 41 H 10.143367 8.746059 8.096174 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000194 3.234113 2.078038 4.614616 11.875703 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982603 3.592243 2.540349 1.555753 0.000000 16 C 4.080960 3.709540 3.552692 2.554554 1.394135 17 C 4.484298 4.662791 4.679486 3.816354 2.384609 18 C 4.846724 5.426301 5.059619 4.341482 2.786105 19 C 4.738311 5.332654 4.409825 3.854223 2.431256 20 C 4.279613 4.463513 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498408 1.472198 2.424265 22 C 6.771680 5.504813 3.566059 2.556313 3.607066 23 C 8.789601 7.190651 5.612032 4.708106 5.824177 24 C 8.969955 7.610525 5.671271 4.773333 5.745736 25 C 10.326186 9.035970 6.991597 6.140968 7.019841 26 C 11.444791 10.011490 8.103015 7.267985 8.220766 27 C 12.703132 11.331812 9.338409 8.525724 9.415207 28 C 12.949284 11.760148 9.600240 8.809931 9.569652 29 C 11.978215 10.948844 8.688742 7.912514 8.566131 30 C 10.639333 9.578967 7.349552 6.542391 7.238592 31 C 14.318978 13.167671 10.972416 10.203259 10.922429 32 H 1.077318 3.125869 4.441213 5.198780 4.726860 33 H 3.142801 1.075935 2.841031 3.309730 3.996253 34 H 4.281671 3.495590 3.790408 2.785532 2.174619 35 H 5.599716 6.360165 6.128325 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666124 37 H 9.628327 7.918287 6.519019 5.651595 6.784238 38 H 11.430567 9.852924 8.139655 7.309690 8.353067 39 H 13.576589 12.120269 10.213696 9.408490 10.341487 40 H 12.356082 11.481266 9.143623 8.407651 8.940235 41 H 9.922852 9.026741 6.719873 5.935843 6.508867 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811418 2.398482 1.384452 0.000000 20 C 2.389217 2.707602 2.355042 1.365797 0.000000 21 C 3.549207 4.676601 4.973368 4.270904 2.989839 22 C 4.494085 5.664213 6.081238 5.487400 4.281284 23 C 6.429525 7.627050 8.221831 7.786354 6.640493 24 C 6.543461 7.632144 7.996563 7.391332 6.289050 25 C 7.848103 8.849330 9.095720 8.427531 7.403938 26 C 8.959132 9.998021 10.338786 9.741023 8.707593 27 C 10.183622 11.160500 11.411569 10.768218 9.791977 28 C 10.425159 11.300897 11.382482 10.643275 9.750248 29 C 9.494060 10.304619 10.271434 9.460022 8.610632 30 C 8.171572 9.038196 9.071780 8.280083 7.361720 31 C 11.783881 12.612325 12.633515 11.873563 11.033572 32 H 4.727987 4.846745 5.039869 5.007643 4.812168 33 H 4.037116 5.143736 6.065551 6.028662 5.070155 34 H 1.079258 2.126780 3.392348 3.889183 3.387851 35 H 3.385424 2.127485 1.086031 2.172317 3.361032 36 H 3.947823 4.854801 4.842463 3.900620 2.686817 37 H 7.285790 8.490892 9.163997 8.798378 7.666062 38 H 8.994923 10.102098 10.580187 10.072881 8.995702 39 H 11.058348 12.059859 12.371501 11.771268 10.783224 40 H 9.913330 10.626462 10.454270 9.577053 8.820390 41 H 7.513281 8.310580 8.230707 7.364861 6.487242 42 H 4.061063 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469475 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516043 2.218350 1.403302 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092592 4.157184 3.788733 2.470788 1.398102 31 C 8.773314 7.727947 6.606783 5.678729 4.211372 32 H 6.502421 7.732752 9.810359 9.939826 11.272997 33 H 4.633327 5.291260 6.670204 7.267160 8.716181 34 H 3.878533 4.599696 6.240133 6.583223 7.950668 35 H 6.010099 7.079268 9.170690 8.914633 9.955204 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819434 3.473711 1.077452 2.232065 2.933634 38 H 6.184183 4.827425 2.704205 2.736315 2.159458 39 H 8.132170 6.856259 5.044680 4.638571 3.393261 40 H 6.936744 6.178772 5.902660 4.610815 3.394535 41 H 4.465567 3.770898 4.061398 2.659498 2.142540 42 H 2.684595 3.865850 6.051878 5.870074 7.065291 43 H 2.813236 3.526824 5.232947 5.433397 6.755134 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425294 13.664640 13.857841 12.840611 11.518272 33 H 9.578658 10.929149 11.474812 10.773126 9.402133 34 H 8.946360 10.225449 10.606837 9.789135 8.447540 35 H 11.194539 12.223373 12.142950 11.015379 9.868604 36 H 6.234877 7.305226 7.293866 6.206405 4.909548 37 H 2.874554 4.204855 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385327 2.139529 1.079662 42 H 8.260681 9.410605 9.524254 8.513302 7.227968 43 H 7.753569 9.007590 9.373754 8.572748 7.247278 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894431 4.154526 0.000000 34 H 11.991968 5.008642 3.572873 0.000000 35 H 13.351918 5.625593 7.021264 4.248733 0.000000 36 H 8.610156 6.653136 5.401913 4.511808 5.828154 37 H 6.580274 10.666580 7.292629 6.987951 10.097955 38 H 4.566924 12.444702 9.315195 8.853365 11.462917 39 H 2.665387 14.558797 11.651977 11.032016 13.184448 40 H 2.667073 13.164973 11.392949 10.308055 11.141476 41 H 4.583014 10.754232 8.960341 7.902999 9.013977 42 H 10.847433 4.578905 3.826682 4.525831 6.122993 43 H 10.749847 5.144615 2.779308 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516850 0.000000 38 H 6.585788 2.201805 0.000000 39 H 8.302174 4.645019 2.446182 0.000000 40 H 6.530812 6.313315 4.946017 4.292149 0.000000 41 H 4.103891 4.788138 4.288538 4.944314 2.472272 42 H 2.671264 7.020537 8.426245 10.337912 8.855449 43 H 3.372046 6.051970 7.701686 9.822293 9.108595 41 42 43 41 H 0.000000 42 H 6.496002 0.000000 43 H 6.740243 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0829524180 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0477606531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1217 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2536 364. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 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 -0.000001087 -0.000000202 -0.000000633 2 9 -0.000001806 0.000002715 0.000000657 3 9 0.000000646 -0.000000218 0.000000125 4 8 -0.000001495 0.000000005 -0.000000603 5 1 -0.000001740 0.000000687 -0.000000303 6 7 -0.000002447 -0.000000294 -0.000001193 7 7 -0.000000885 -0.000000520 -0.000000693 8 7 -0.000001322 -0.000000745 -0.000000906 9 7 0.000000650 -0.000000122 0.000000115 10 7 0.000003733 -0.000000786 0.000000988 11 6 -0.000001702 -0.000000370 -0.000000846 12 6 -0.000002139 -0.000000609 -0.000001075 13 6 -0.000000682 -0.000000861 -0.000000656 14 6 -0.000000731 -0.000000127 -0.000000231 15 6 -0.000000568 0.000000982 0.000000090 16 6 -0.000001306 0.000001296 0.000000178 17 6 -0.000001176 0.000002157 0.000000545 18 6 -0.000000209 0.000002259 0.000001020 19 6 0.000000410 0.000000786 0.000000914 20 6 0.000000419 0.000001162 0.000000591 21 6 0.000000081 -0.000000112 -0.000000281 22 6 -0.000000048 -0.000000358 -0.000000137 23 6 -0.000000496 -0.000000358 -0.000000334 24 6 0.000000356 -0.000000529 0.000000232 25 6 0.000001121 -0.000000415 0.000000173 26 6 0.000000931 -0.000000565 0.000000027 27 6 0.000001632 -0.000000863 0.000000217 28 6 0.000002508 -0.000000668 0.000000499 29 6 0.000002675 -0.000000373 0.000000654 30 6 0.000001990 -0.000000481 0.000000544 31 6 0.000002995 -0.000000531 0.000001302 32 1 -0.000001651 -0.000000218 -0.000000759 33 1 -0.000002592 -0.000000656 -0.000001332 34 1 -0.000001932 0.000001377 -0.000000054 35 1 -0.000000221 0.000002642 0.000001265 36 1 0.000000683 -0.000000115 0.000000192 37 1 -0.000000853 -0.000000433 -0.000000522 38 1 0.000000264 -0.000000632 -0.000000219 39 1 0.000001429 -0.000000777 0.000000217 40 1 0.000003309 -0.000000404 0.000001121 41 1 0.000002121 -0.000000285 0.000000697 42 1 -0.000000012 -0.000001052 -0.000000549 43 1 -0.000000853 -0.000001387 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000076 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= 2.41D-11 DEPred=-1.05D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-7.50565850D-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: 0.29002 0.70998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 0.00000 3.17010 R3 2.54888 -0.00000 -0.00000 0.00000 0.00000 2.54888 R4 2.60194 -0.00000 -0.00000 0.00000 -0.00000 2.60194 R5 1.82362 0.00000 0.00000 -0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 0.00000 2.51941 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 -0.00000 0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 -0.00000 0.00000 -0.00000 2.63043 R28 2.61624 -0.00000 -0.00000 0.00000 -0.00000 2.61624 R29 2.05230 -0.00000 -0.00000 0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 -0.00000 0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 -0.00000 0.00000 2.04222 R33 2.65186 0.00000 -0.00000 0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 0.00000 2.03609 R35 2.77337 -0.00000 -0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 0.00000 2.64016 R37 2.64203 -0.00000 -0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 0.00000 1.55285 A2 1.90681 -0.00000 -0.00000 0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 0.00000 1.78884 A4 1.78506 -0.00000 -0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 0.00000 2.25356 A8 1.95729 0.00000 -0.00000 0.00000 -0.00000 1.95729 A9 2.01039 0.00000 -0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 -0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 0.00000 2.12189 A12 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A16 1.87870 0.00000 -0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 0.00000 1.91744 A18 1.92794 0.00000 -0.00000 0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 -0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 -0.00000 0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95689 -0.00000 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3.13754 D5 -2.84920 -0.00000 -0.00000 0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 -0.00000 0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 -0.00000 0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 -0.00000 0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 -0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 -0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 -0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34843 D22 -2.44104 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 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0.00000 0.00000 -0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D79 -3.08791 0.00000 0.00004 -0.00000 0.00004 -3.08787 D80 0.05475 0.00000 0.00004 -0.00000 0.00004 0.05479 D81 0.06409 0.00000 0.00004 -0.00000 0.00004 0.06413 D82 -3.07644 0.00000 0.00004 -0.00000 0.00004 -3.07640 D83 -3.13843 -0.00000 -0.00000 0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 -0.00000 0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13935 -0.00000 -0.00000 0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.549774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233572 5.343780 7.762170 2 9 0 -0.194408 7.364151 1.412218 3 9 0 2.991344 10.101034 4.849273 4 8 0 2.755388 5.899211 5.089572 5 1 0 1.812189 5.708051 5.018230 6 7 0 4.877957 6.224328 1.533474 7 7 0 4.822026 8.232277 2.564654 8 7 0 4.703351 7.230565 3.463965 9 7 0 1.900426 7.716658 8.766761 10 7 0 -0.131167 9.169924 15.925977 11 6 0 4.927766 7.576512 1.427352 12 6 0 4.727054 6.045535 2.830289 13 6 0 4.437388 7.514118 4.849485 14 6 0 2.941734 7.292270 5.172581 15 6 0 2.057496 8.057054 4.146133 16 6 0 1.276719 7.346037 3.235939 17 6 0 0.554447 8.056570 2.294862 18 6 0 0.537350 9.448221 2.270981 19 6 0 1.343643 10.155238 3.146611 20 6 0 2.095431 9.442816 4.036931 21 6 0 2.587089 7.820919 6.500031 22 6 0 2.230948 7.104866 7.620927 23 6 0 1.795339 5.502575 9.373656 24 6 0 1.660192 6.847937 9.749143 25 6 0 1.278788 7.323853 11.084019 26 6 0 1.083404 6.438393 12.146898 27 6 0 0.720689 6.909106 13.394996 28 6 0 0.549309 8.281625 13.593529 29 6 0 0.744358 9.176111 12.536723 30 6 0 1.106497 8.695388 11.293534 31 6 0 0.173851 8.771803 14.881150 32 1 0 5.052077 8.090973 0.489007 33 1 0 4.635066 5.108507 3.351014 34 1 0 1.258576 6.267408 3.203869 35 1 0 -0.148967 9.934294 1.583838 36 1 0 2.595196 8.894972 6.619388 37 1 0 1.646562 4.628500 9.985832 38 1 0 1.216339 5.374985 12.012066 39 1 0 0.571081 6.221920 14.214373 40 1 0 0.611028 10.236048 12.695254 41 1 0 1.258922 9.376328 10.469666 42 1 0 4.715616 8.544811 5.032925 43 1 0 5.023330 6.850334 5.481706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092171 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446619 4.551621 0.965017 0.000000 6 N 6.823840 5.200269 5.438997 4.154135 4.670011 7 N 6.485190 5.219805 3.473202 4.011159 4.631509 8 N 5.304181 5.311832 3.617960 2.865250 3.618371 9 N 2.598218 7.655187 4.714028 4.189963 4.253678 10 N 9.320897 14.625800 11.546013 11.681500 11.607763 11 C 7.236967 5.126597 4.672524 4.576507 5.108070 12 C 5.570760 5.288711 4.851398 3.002206 3.660249 13 C 4.248636 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827745 1.407916 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517647 16 C 5.040969 2.343182 3.623920 2.777719 2.479170 17 C 6.330099 1.348810 4.079622 4.160378 3.809749 18 C 7.062348 2.369872 3.618818 5.045753 4.812636 19 C 6.726477 3.628207 2.370003 4.886910 4.847676 20 C 5.540631 4.056270 1.376885 3.755094 3.871904 21 C 2.802532 5.816460 2.843826 2.389704 2.694516 22 C 1.766743 6.670656 4.151782 2.852438 2.983368 23 C 1.677543 8.414812 6.560967 4.408219 4.360303 24 C 2.557208 8.556304 6.030201 4.879666 4.868674 25 C 3.983337 9.783438 7.036877 6.335878 6.299931 26 C 4.663357 10.850031 8.385135 7.272695 7.202946 27 C 6.038856 12.026281 9.400726 8.610456 8.532532 28 C 6.743324 12.238432 9.259362 9.102745 9.041786 29 C 6.300863 11.310132 8.062339 8.381072 8.348379 30 C 4.997409 10.055095 6.859809 7.001899 6.985815 31 C 8.165395 13.547296 10.504460 10.525736 10.456956 32 H 8.269821 5.376448 5.224834 5.589615 6.057149 33 H 5.028004 5.671920 5.465522 2.679736 3.332821 34 H 4.752033 2.554217 4.517359 2.435547 1.977694 35 H 8.057364 2.576267 4.533478 6.083367 5.788118 36 H 3.748024 6.102452 2.178262 3.367578 3.651476 37 H 2.408501 9.185849 7.625045 5.178568 5.086250 38 H 4.370052 10.876754 8.763092 7.110866 7.027070 39 H 6.720560 12.875785 10.421626 9.388148 9.293732 40 H 7.134582 11.670623 8.200217 9.014036 8.993456 41 H 4.953980 9.391400 5.925816 6.578386 6.593976 42 H 4.884253 6.213840 2.329950 3.293160 4.059226 43 H 3.905506 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280696 13.506866 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312973 13 C 3.585191 2.425727 1.439029 4.671429 12.095539 14 C 4.258235 3.349686 2.454887 3.765973 11.340363 15 C 4.259094 3.189735 2.854643 4.635811 12.033015 16 C 4.138301 3.715541 3.436151 5.578204 12.897511 17 C 4.757054 4.279707 4.388905 6.619114 13.693682 18 C 5.456948 4.463543 4.867933 6.859405 13.674183 19 C 5.526811 4.016914 4.465653 6.151647 12.901865 20 C 4.936437 3.326758 3.467504 5.038744 12.098828 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696200 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809327 2.298158 7.752018 24 C 8.845345 7.970601 6.993618 1.333215 6.837680 25 C 10.265276 9.271426 8.354732 2.431134 5.370337 26 C 11.273386 10.441011 9.440597 3.704971 4.818495 27 C 12.587593 11.656245 10.704686 4.844015 3.498975 28 C 12.977465 11.827706 10.998584 5.044045 2.586975 29 C 12.119041 10.814821 10.088296 4.204653 3.500519 30 C 10.751224 9.498051 8.739863 2.823617 4.818354 31 C 14.379802 13.175458 12.379172 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047839 34 H 3.986477 4.119160 3.586334 5.784295 13.122805 35 H 6.247908 5.345057 5.864300 7.791810 14.362505 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188631 8.839947 7.658293 3.329761 7.685712 38 H 11.132373 10.508030 9.416606 4.059977 5.615695 39 H 13.392326 12.562962 11.561327 5.803264 3.480441 40 H 12.604997 11.152429 10.535499 4.841791 3.482104 41 H 10.143375 8.746072 8.096186 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939040 43 H 4.000194 3.234112 2.078038 4.614611 11.875695 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982605 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709538 3.552691 2.554554 1.394135 17 C 4.484300 4.662788 4.679486 3.816354 2.384609 18 C 4.846727 5.426299 5.059619 4.341483 2.786105 19 C 4.738313 5.332653 4.409825 3.854223 2.431256 20 C 4.279615 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771680 5.504811 3.566056 2.556313 3.607069 23 C 8.789600 7.190648 5.612027 4.708106 5.824181 24 C 8.969954 7.610522 5.671267 4.773332 5.745741 25 C 10.326185 9.035967 6.991592 6.140968 7.019845 26 C 11.444784 10.011480 8.103001 7.267984 8.220776 27 C 12.703126 11.331802 9.338396 8.525723 9.415216 28 C 12.949283 11.760144 9.600236 8.809931 9.569657 29 C 11.978219 10.948847 8.688746 7.912516 8.566132 30 C 10.639338 9.578970 7.349557 6.542392 7.238591 31 C 14.318977 13.167667 10.972412 10.203260 10.922435 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996250 34 H 4.281673 3.495587 3.790407 2.785532 2.174619 35 H 5.599718 6.360163 6.128324 5.423265 3.867540 36 H 5.842641 5.198210 2.903960 2.186777 2.666124 37 H 9.628326 7.918284 6.519016 5.651595 6.784242 38 H 11.430555 9.852908 8.139632 7.309687 8.353080 39 H 13.576580 12.120256 10.213678 9.408488 10.341499 40 H 12.356091 11.481273 9.143634 8.407654 8.940233 41 H 9.922862 9.026750 6.719889 5.935846 6.508861 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811418 2.398481 1.384452 0.000000 20 C 2.389217 2.707602 2.355042 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270905 2.989839 22 C 4.494089 5.664218 6.081243 5.487403 4.281286 23 C 6.429532 7.627059 8.221840 7.786360 6.640496 24 C 6.543469 7.632153 7.996571 7.391338 6.289054 25 C 7.848111 8.849340 9.095730 8.427538 7.403942 26 C 8.959150 9.998044 10.338809 9.741038 8.707601 27 C 10.183639 11.160523 11.411591 10.768233 9.791986 28 C 10.425168 11.300909 11.382494 10.643284 9.750253 29 C 9.494059 10.304617 10.271433 9.460023 8.610633 30 C 8.171570 9.038193 9.071777 8.280082 7.361720 31 C 11.783890 12.612337 12.633528 11.873573 11.033577 32 H 4.727990 4.846749 5.039873 5.007647 4.812172 33 H 4.037112 5.143732 6.065547 6.028659 5.070154 34 H 1.079258 2.126780 3.392348 3.889182 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361032 36 H 3.947823 4.854802 4.842464 3.900620 2.686817 37 H 7.285798 8.490901 9.164005 8.798383 7.666065 38 H 8.994948 10.102131 10.580218 10.072900 8.995712 39 H 11.058371 12.059890 12.371530 11.771287 10.783234 40 H 9.913322 10.626452 10.454261 9.577048 8.820388 41 H 7.513269 8.310563 8.230690 7.364850 6.487238 42 H 4.061062 5.005066 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516043 2.218350 1.403302 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810359 9.939826 11.272997 33 H 4.633325 5.291257 6.670199 7.267156 8.716176 34 H 3.878534 4.599701 6.240141 6.583230 7.950676 35 H 6.010101 7.079273 9.170700 8.914643 9.955216 36 H 1.080695 2.083324 4.442310 3.854861 4.912665 37 H 4.819434 3.473711 1.077452 2.232064 2.933632 38 H 6.184180 4.827424 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902659 4.610815 3.394535 41 H 4.465571 3.770900 4.061397 2.659498 2.142540 42 H 2.684595 3.865847 6.051873 5.870069 7.065286 43 H 2.813235 3.526819 5.232940 5.433390 6.755126 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425289 13.664636 13.857841 12.840616 11.518277 33 H 9.578647 10.929139 11.474807 10.773127 9.402134 34 H 8.946378 10.225466 10.606845 9.789133 8.447537 35 H 11.194566 12.223400 12.142964 11.015378 9.868600 36 H 6.234875 7.305224 7.293866 6.206407 4.909552 37 H 2.874554 4.204854 5.250216 5.291671 4.305964 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260664 9.410590 9.524249 8.513308 7.227976 43 H 7.753547 9.007571 9.373747 8.572754 7.247285 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991977 5.008644 3.572868 0.000000 35 H 13.351933 5.625597 7.021261 4.248734 0.000000 36 H 8.610157 6.653138 5.401912 4.511808 5.828155 37 H 6.580272 10.666581 7.292625 6.987959 10.097965 38 H 4.566924 12.444692 9.315178 8.853391 11.462954 39 H 2.665387 14.558790 11.651963 11.032040 13.184484 40 H 2.667073 13.164982 11.392954 10.308046 11.141464 41 H 4.583015 10.754242 8.960349 7.902986 9.013957 42 H 10.847428 4.578904 3.826683 4.525830 6.122992 43 H 10.749839 5.144614 2.779310 4.438662 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585783 2.201807 0.000000 39 H 8.302171 4.645019 2.446183 0.000000 40 H 6.530817 6.313311 4.946017 4.292149 0.000000 41 H 4.103897 4.788134 4.288538 4.944314 2.472272 42 H 2.671265 7.020533 8.426218 10.337891 8.855463 43 H 3.372046 6.051964 7.701652 9.822266 9.108609 41 42 43 41 H 0.000000 42 H 6.496022 0.000000 43 H 6.740264 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827206648 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475289028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000035 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3194 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2960 851. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001045 -0.000000317 -0.000000691 2 9 -0.000001782 0.000002751 0.000000713 3 9 0.000000900 -0.000000002 0.000000340 4 8 -0.000001525 0.000000064 -0.000000569 5 1 -0.000001744 0.000000651 -0.000000331 6 7 -0.000002460 -0.000000356 -0.000001136 7 7 -0.000000947 -0.000000578 -0.000000647 8 7 -0.000001262 -0.000000711 -0.000000848 9 7 0.000000635 -0.000000149 0.000000098 10 7 0.000003699 -0.000000761 0.000001061 11 6 -0.000001678 -0.000000354 -0.000000858 12 6 -0.000002167 -0.000000555 -0.000001154 13 6 -0.000000676 -0.000000895 -0.000000756 14 6 -0.000000635 -0.000000021 -0.000000428 15 6 -0.000000673 0.000000770 0.000000038 16 6 -0.000001281 0.000001430 0.000000218 17 6 -0.000001068 0.000002164 0.000000627 18 6 -0.000000142 0.000002307 0.000001099 19 6 0.000000307 0.000000682 0.000000785 20 6 0.000000095 0.000000962 0.000000350 21 6 0.000000068 -0.000000121 -0.000000238 22 6 -0.000000124 -0.000000269 0.000000004 23 6 -0.000000525 -0.000000388 -0.000000262 24 6 0.000000412 -0.000000435 0.000000046 25 6 0.000001107 -0.000000436 0.000000226 26 6 0.000000897 -0.000000601 0.000000092 27 6 0.000001566 -0.000000671 0.000000278 28 6 0.000002454 -0.000000606 0.000000654 29 6 0.000002671 -0.000000485 0.000000813 30 6 0.000002002 -0.000000381 0.000000585 31 6 0.000003135 -0.000000686 0.000000904 32 1 -0.000001657 -0.000000210 -0.000000765 33 1 -0.000002567 -0.000000639 -0.000001341 34 1 -0.000001916 0.000001424 -0.000000037 35 1 -0.000000199 0.000002609 0.000001298 36 1 0.000000688 -0.000000110 0.000000195 37 1 -0.000000843 -0.000000465 -0.000000511 38 1 0.000000231 -0.000000655 -0.000000241 39 1 0.000001406 -0.000000773 0.000000162 40 1 0.000003353 -0.000000435 0.000001101 41 1 0.000002162 -0.000000296 0.000000691 42 1 -0.000000001 -0.000001067 -0.000000539 43 1 -0.000000869 -0.000001384 -0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000056 Search for a local minimum. Step number 136 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -1.32D-11 DEPred=-2.55D-11 R= 5.17D-01 Trust test= 5.17D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.11268829D-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: 0.85309 0.14691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 -0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 -0.00000 -0.00000 -0.00000 2.54888 R4 2.60194 0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 -0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 -0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49019 -0.00000 -0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 -0.00000 0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 0.00000 2.53984 R12 2.71937 -0.00000 -0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 -0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 -0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 -0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92181 0.00000 -0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 -0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 -0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 -0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 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0.00000 0.00000 0.07878 D59 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 -0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 -0.00000 -0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 -0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 -0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 -0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 -0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 -0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 -0.00000 0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D79 -3.08787 -0.00000 -0.00001 -0.00000 -0.00001 -3.08787 D80 0.05479 -0.00000 -0.00001 -0.00000 -0.00001 0.05478 D81 0.06413 -0.00000 -0.00001 0.00000 -0.00001 0.06412 D82 -3.07640 -0.00000 -0.00001 0.00000 -0.00001 -3.07641 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 -0.00000 0.00000 -0.00000 0.00774 D85 0.00210 0.00000 -0.00000 0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 -0.00000 0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 -0.00000 0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 -0.00000 0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 -0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 -0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.974687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233575 5.343779 7.762171 2 9 0 -0.194411 7.364149 1.412221 3 9 0 2.991345 10.101034 4.849272 4 8 0 2.755391 5.899210 5.089572 5 1 0 1.812192 5.708049 5.018232 6 7 0 4.877957 6.224330 1.533471 7 7 0 4.822025 8.232279 2.564653 8 7 0 4.703352 7.230566 3.463963 9 7 0 1.900428 7.716657 8.766761 10 7 0 -0.131170 9.169926 15.925976 11 6 0 4.927765 7.576515 1.427350 12 6 0 4.727055 6.045536 2.830286 13 6 0 4.437390 7.514119 4.849484 14 6 0 2.941736 7.292269 5.172581 15 6 0 2.057496 8.057053 4.146134 16 6 0 1.276719 7.346035 3.235941 17 6 0 0.554445 8.056568 2.294865 18 6 0 0.537347 9.448219 2.270984 19 6 0 1.343641 10.155235 3.146612 20 6 0 2.095431 9.442815 4.036931 21 6 0 2.587091 7.820919 6.500031 22 6 0 2.230950 7.104865 7.620928 23 6 0 1.795340 5.502574 9.373657 24 6 0 1.660193 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083397 6.438392 12.146896 27 6 0 0.720682 6.909106 13.394994 28 6 0 0.549308 8.281626 13.593528 29 6 0 0.744363 9.176112 12.536723 30 6 0 1.106503 8.695388 11.293534 31 6 0 0.173849 8.771805 14.881149 32 1 0 5.052074 8.090976 0.489005 33 1 0 4.635068 5.108508 3.351011 34 1 0 1.258577 6.267406 3.203871 35 1 0 -0.148971 9.934292 1.583842 36 1 0 2.595198 8.894971 6.619388 37 1 0 1.646564 4.628499 9.985833 38 1 0 1.216327 5.374984 12.012064 39 1 0 0.571068 6.221920 14.214370 40 1 0 0.611038 10.236050 12.695256 41 1 0 1.258933 9.376328 10.469668 42 1 0 4.715617 8.544812 5.032924 43 1 0 5.023333 6.850335 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092169 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799903 4.446620 4.551622 0.965017 0.000000 6 N 6.823843 5.200269 5.438995 4.154135 4.670013 7 N 6.485191 5.219806 3.473200 4.011160 4.631510 8 N 5.304183 5.311832 3.617959 2.865251 3.618372 9 N 2.598219 7.655185 4.714029 4.189964 4.253676 10 N 9.320897 14.625796 11.546013 11.681501 11.607761 11 C 7.236969 5.126598 4.672522 4.576508 5.108071 12 C 5.570762 5.288712 4.851397 3.002206 3.660250 13 C 4.248637 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354641 2.456302 2.517648 16 C 5.040968 2.343182 3.623920 2.777719 2.479171 17 C 6.330098 1.348810 4.079622 4.160378 3.809750 18 C 7.062348 2.369871 3.618818 5.045753 4.812637 19 C 6.726475 3.628205 2.370003 4.886909 4.847675 20 C 5.540631 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670655 4.151783 2.852438 2.983367 23 C 1.677543 8.414810 6.560969 4.408220 4.360302 24 C 2.557209 8.556302 6.030203 4.879667 4.868672 25 C 3.983338 9.783435 7.036878 6.335878 6.299929 26 C 4.663357 10.850026 8.385137 7.272696 7.202944 27 C 6.038857 12.026275 9.400727 8.610457 8.532530 28 C 6.743324 12.238428 9.259363 9.102746 9.041785 29 C 6.300863 11.310130 8.062339 8.381073 8.348379 30 C 4.997409 10.055094 6.859810 7.001899 6.985815 31 C 8.165395 13.547292 10.504461 10.525737 10.456954 32 H 8.269823 5.376449 5.224831 5.589616 6.057151 33 H 5.028007 5.671921 5.465521 2.679737 3.332823 34 H 4.752032 2.554217 4.517359 2.435547 1.977694 35 H 8.057362 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185847 7.625047 5.178569 5.086249 38 H 4.370053 10.876747 8.763095 7.110867 7.027067 39 H 6.720561 12.875778 10.421628 9.388150 9.293730 40 H 7.134582 11.670622 8.200216 9.014036 8.993456 41 H 4.953980 9.391401 5.925816 6.578386 6.593976 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905508 6.636983 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506867 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671430 12.095541 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189735 2.854643 4.635810 12.033014 16 C 4.138301 3.715542 3.436152 5.578203 12.897508 17 C 4.757055 4.279708 4.388906 6.619112 13.693678 18 C 5.456948 4.463544 4.867934 6.859403 13.674179 19 C 5.526809 4.016913 4.465652 6.151646 12.901862 20 C 4.936436 3.326758 3.467504 5.038743 12.098826 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935657 6.809329 2.298158 7.752019 24 C 8.845347 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431134 5.370337 26 C 11.273389 10.441013 9.440600 3.704972 4.818495 27 C 12.587596 11.656247 10.704689 4.844015 3.498975 28 C 12.977466 11.827706 10.998586 5.044045 2.586975 29 C 12.119041 10.814820 10.088296 4.204653 3.500519 30 C 10.751224 9.498050 8.739863 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319626 33 H 2.146510 3.226647 2.126159 6.603866 14.047842 34 H 3.986477 4.119161 3.586335 5.784293 13.122803 35 H 6.247909 5.345058 5.864301 7.791808 14.362499 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685714 38 H 11.132378 10.508034 9.416611 4.059978 5.615695 39 H 13.392330 12.562965 11.561331 5.803265 3.480441 40 H 12.604996 11.152427 10.535498 4.841790 3.482104 41 H 10.143374 8.746070 8.096185 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939041 43 H 4.000194 3.234112 2.078038 4.614613 11.875698 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982605 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709538 3.552691 2.554555 1.394135 17 C 4.484301 4.662789 4.679486 3.816355 2.384609 18 C 4.846727 5.426300 5.059619 4.341483 2.786105 19 C 4.738312 5.332652 4.409824 3.854222 2.431254 20 C 4.279615 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789602 7.190651 5.612030 4.708107 5.824181 24 C 8.969955 7.610524 5.671269 4.773333 5.745740 25 C 10.326186 9.035969 6.991594 6.140968 7.019844 26 C 11.444787 10.011483 8.103004 7.267985 8.220774 27 C 12.703128 11.331806 9.338399 8.525724 9.415215 28 C 12.949283 11.760146 9.600237 8.809931 9.569656 29 C 11.978218 10.948847 8.688746 7.912515 8.566131 30 C 10.639338 9.578971 7.349557 6.542392 7.238590 31 C 14.318978 13.167669 10.972414 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309728 3.996250 34 H 4.281674 3.495588 3.790407 2.785532 2.174619 35 H 5.599719 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651596 6.784242 38 H 11.430559 9.852913 8.139637 7.309689 8.353079 39 H 13.576583 12.120260 10.213683 9.408489 10.341497 40 H 12.356089 11.481272 9.143632 8.407653 8.940232 41 H 9.922860 9.026749 6.719887 5.935845 6.508861 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494089 5.664217 6.081242 5.487401 4.281285 23 C 6.429532 7.627057 8.221838 7.786358 6.640496 24 C 6.543467 7.632152 7.996569 7.391336 6.289053 25 C 7.848110 8.849337 9.095727 8.427536 7.403941 26 C 8.959147 9.998040 10.338804 9.741035 8.707600 27 C 10.183636 11.160518 11.411586 10.768229 9.791984 28 C 10.425165 11.300906 11.382490 10.643281 9.750251 29 C 9.494058 10.304616 10.271431 9.460021 8.610631 30 C 8.171569 9.038192 9.071775 8.280080 7.361719 31 C 11.783888 12.612334 12.633524 11.873569 11.033575 32 H 4.727991 4.846749 5.039873 5.007645 4.812171 33 H 4.037113 5.143733 6.065548 6.028658 5.070153 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686816 37 H 7.285797 8.490900 9.164004 8.798382 7.666065 38 H 8.994945 10.102126 10.580213 10.072897 8.995711 39 H 11.058367 12.059885 12.371524 11.771283 10.783233 40 H 9.913322 10.626451 10.454260 9.577047 8.820387 41 H 7.513269 8.310564 8.230691 7.364850 6.487237 42 H 4.061063 5.005067 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092594 4.157184 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732754 9.810361 9.939827 11.272998 33 H 4.633326 5.291258 6.670203 7.267159 8.716179 34 H 3.878534 4.599700 6.240140 6.583229 7.950674 35 H 6.010100 7.079272 9.170697 8.914640 9.955212 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865848 6.051875 5.870071 7.065288 43 H 2.813236 3.526821 5.232943 5.433393 6.755129 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444858 1.428010 2.446484 3.707649 32 H 12.425291 13.664638 13.857841 12.840615 11.518276 33 H 9.578651 10.929143 11.474810 10.773128 9.402136 34 H 8.946375 10.225463 10.606843 9.789132 8.447537 35 H 11.194560 12.223394 12.142959 11.015375 9.868598 36 H 6.234875 7.305225 7.293866 6.206407 4.909551 37 H 2.874555 4.204855 5.250217 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260668 9.410593 9.524250 8.513307 7.227975 43 H 7.753553 9.007576 9.373750 8.572754 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991975 5.008645 3.572868 0.000000 35 H 13.351927 5.625598 7.021261 4.248734 0.000000 36 H 8.610157 6.653138 5.401913 4.511808 5.828154 37 H 6.580273 10.666583 7.292629 6.987958 10.097962 38 H 4.566924 12.444696 9.315184 8.853388 11.462947 39 H 2.665387 14.558792 11.651968 11.032037 13.184476 40 H 2.667073 13.164980 11.392954 10.308046 11.141462 41 H 4.583015 10.754240 8.960349 7.902987 9.013957 42 H 10.847430 4.578904 3.826683 4.525830 6.122993 43 H 10.749842 5.144614 2.779310 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585784 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530815 6.313312 4.946017 4.292149 0.000000 41 H 4.103896 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426224 10.337895 8.855461 43 H 3.372047 6.051967 7.701660 9.822272 9.108608 41 42 43 41 H 0.000000 42 H 6.496019 0.000000 43 H 6.740262 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826562268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474644661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000006 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2291 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3007. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2143 1810. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 2 cycles NFock= 2 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 -0.000001097 -0.000000274 -0.000000496 2 9 -0.000001810 0.000002694 0.000000659 3 9 0.000001051 0.000000136 0.000000531 4 8 -0.000001539 0.000000115 -0.000000576 5 1 -0.000001736 0.000000643 -0.000000352 6 7 -0.000002448 -0.000000365 -0.000001172 7 7 -0.000000940 -0.000000583 -0.000000585 8 7 -0.000001286 -0.000000715 -0.000000893 9 7 0.000000626 -0.000000391 0.000000205 10 7 0.000003712 -0.000000778 0.000001033 11 6 -0.000001674 -0.000000384 -0.000000873 12 6 -0.000002176 -0.000000501 -0.000001098 13 6 -0.000000666 -0.000000895 -0.000000746 14 6 -0.000000708 -0.000000031 -0.000000357 15 6 -0.000000502 0.000000488 0.000000233 16 6 -0.000001292 0.000001398 0.000000155 17 6 -0.000001084 0.000002153 0.000000663 18 6 -0.000000318 0.000001952 0.000000938 19 6 0.000000290 0.000001589 0.000000739 20 6 0.000000088 0.000000571 0.000000308 21 6 0.000000003 -0.000000198 -0.000000025 22 6 -0.000000094 -0.000000173 -0.000000050 23 6 -0.000000485 -0.000000354 -0.000000427 24 6 0.000000464 -0.000000238 -0.000000210 25 6 0.000001116 -0.000000469 0.000000207 26 6 0.000000930 -0.000000592 0.000000034 27 6 0.000001594 -0.000000724 0.000000282 28 6 0.000002474 -0.000000659 0.000000593 29 6 0.000002661 -0.000000437 0.000000747 30 6 0.000001994 -0.000000423 0.000000548 31 6 0.000003087 -0.000000622 0.000001055 32 1 -0.000001656 -0.000000208 -0.000000767 33 1 -0.000002571 -0.000000643 -0.000001345 34 1 -0.000001919 0.000001434 -0.000000019 35 1 -0.000000200 0.000002635 0.000001266 36 1 0.000000689 -0.000000181 0.000000180 37 1 -0.000000826 -0.000000389 -0.000000565 38 1 0.000000244 -0.000000627 -0.000000227 39 1 0.000001422 -0.000000770 0.000000180 40 1 0.000003330 -0.000000425 0.000001109 41 1 0.000002137 -0.000000313 0.000000711 42 1 -0.000000000 -0.000001082 -0.000000548 43 1 -0.000000886 -0.000001368 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003712 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000042 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= 2.86D-11 DEPred=-1.97D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.24098141D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60194 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 -0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 -0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75916 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44103 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93117 D25 0.83856 -0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08116 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86920 D36 -0.88896 -0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12355 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00001 -0.00001 -2.21053 D44 1.01783 -0.00000 0.00000 -0.00000 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-3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00001 -0.00001 0.08638 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D79 -3.08787 0.00000 0.00000 0.00006 0.00006 -3.08781 D80 0.05478 0.00000 0.00000 0.00006 0.00006 0.05484 D81 0.06412 0.00000 0.00000 0.00006 0.00006 0.06418 D82 -3.07641 0.00000 0.00000 0.00006 0.00006 -3.07635 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.304273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233547 5.343780 7.762166 2 9 0 -0.194389 7.364178 1.412188 3 9 0 2.991347 10.101034 4.849279 4 8 0 2.755363 5.899212 5.089568 5 1 0 1.812163 5.708059 5.018223 6 7 0 4.877960 6.224313 1.533485 7 7 0 4.822040 8.232263 2.564665 8 7 0 4.703346 7.230552 3.463974 9 7 0 1.900415 7.716659 8.766761 10 7 0 -0.131141 9.169918 15.925990 11 6 0 4.927784 7.576497 1.427364 12 6 0 4.727044 6.045521 2.830298 13 6 0 4.437377 7.514107 4.849493 14 6 0 2.941719 7.292270 5.172579 15 6 0 2.057494 8.057061 4.146126 16 6 0 1.276722 7.346051 3.235923 17 6 0 0.554462 8.056591 2.294841 18 6 0 0.537373 9.448242 2.270963 19 6 0 1.343663 10.155251 3.146601 20 6 0 2.095438 9.442823 4.036927 21 6 0 2.587072 7.820920 6.500029 22 6 0 2.230930 7.104866 7.620925 23 6 0 1.795321 5.502575 9.373654 24 6 0 1.660182 6.847938 9.749143 25 6 0 1.278785 7.323852 11.084021 26 6 0 1.083468 6.438396 12.146915 27 6 0 0.720761 6.909108 13.395016 28 6 0 0.549321 8.281622 13.593536 29 6 0 0.744302 9.176104 12.536714 30 6 0 1.106435 8.695382 11.293522 31 6 0 0.173870 8.771799 14.881160 32 1 0 5.052108 8.090957 0.489020 33 1 0 4.635040 5.108495 3.351022 34 1 0 1.258573 6.267422 3.203851 35 1 0 -0.148933 9.934321 1.583813 36 1 0 2.595183 8.894972 6.619387 37 1 0 1.646538 4.628501 9.985830 38 1 0 1.216455 5.374993 12.012095 39 1 0 0.571205 6.221925 14.214406 40 1 0 0.610926 10.236037 12.695235 41 1 0 1.258809 9.376318 10.469642 42 1 0 4.715610 8.544799 5.032933 43 1 0 5.023310 6.850320 5.481718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092186 0.000000 3 F 5.629444 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799908 4.446624 4.551621 0.965017 0.000000 6 N 6.823835 5.200262 5.439004 4.154135 4.670015 7 N 6.485187 5.219802 3.473213 4.011161 4.631514 8 N 5.304174 5.311826 3.617966 2.865250 3.618372 9 N 2.598219 7.655206 4.714026 4.189964 4.253680 10 N 9.320896 14.625838 11.546013 11.681501 11.607767 11 C 7.236964 5.126593 4.672535 4.576509 5.108075 12 C 5.570753 5.288704 4.851403 3.002204 3.660250 13 C 4.248629 5.769818 2.963645 2.344076 3.190929 14 C 3.317240 4.897028 2.827745 1.407917 1.951781 15 C 4.524228 3.609083 2.354641 2.456302 2.517649 16 C 5.040980 2.343182 3.623920 2.777719 2.479175 17 C 6.330111 1.348810 4.079622 4.160378 3.809753 18 C 7.062360 2.369871 3.618818 5.045753 4.812639 19 C 6.726484 3.628206 2.370004 4.886909 4.847677 20 C 5.540635 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816465 2.843824 2.389703 2.694515 22 C 1.766743 6.670669 4.151780 2.852438 2.983370 23 C 1.677543 8.414835 6.560965 4.408219 4.360307 24 C 2.557208 8.556328 6.030199 4.879666 4.868678 25 C 3.983337 9.783466 7.036875 6.335878 6.299935 26 C 4.663356 10.850085 8.385130 7.272696 7.202960 27 C 6.038855 12.026335 9.400722 8.610457 8.532545 28 C 6.743323 12.238465 9.259361 9.102745 9.041791 29 C 6.300862 11.310140 8.062342 8.381072 8.348375 30 C 4.997408 10.055098 6.859812 7.001898 6.985809 31 C 8.165394 13.547332 10.504460 10.525737 10.456961 32 H 8.269820 5.376447 5.224846 5.589618 6.057156 33 H 5.027994 5.671911 5.465524 2.679732 3.332818 34 H 4.752044 2.554217 4.517358 2.435547 1.977700 35 H 8.057377 2.576267 4.533478 6.083367 5.788122 36 H 3.748025 6.102455 2.178259 3.367578 3.651474 37 H 2.408503 9.185873 7.625043 5.178569 5.086255 38 H 4.370051 10.876826 8.763083 7.110866 7.027093 39 H 6.720559 12.875855 10.421620 9.388150 9.293751 40 H 7.134581 11.670615 8.200223 9.014036 8.993446 41 H 4.953979 9.391377 5.925823 6.578385 6.593959 42 H 4.884247 6.213835 2.329952 3.293160 4.059226 43 H 3.905494 6.636980 3.885356 2.490376 3.439631 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963238 6.875153 6.017663 0.000000 10 N 15.521336 14.280693 13.506859 7.582463 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438324 12 C 1.317751 2.204863 1.344025 6.784108 14.312964 13 C 3.585191 2.425727 1.439029 4.671423 12.095530 14 C 4.258236 3.349688 2.454887 3.765974 11.340364 15 C 4.259095 3.189739 2.854643 4.635818 12.033028 16 C 4.138298 3.715541 3.436147 5.578217 12.897533 17 C 4.757051 4.279707 4.388901 6.619130 13.693712 18 C 5.456948 4.463545 4.867931 6.859420 13.674214 19 C 5.526814 4.016919 4.465654 6.151658 12.901888 20 C 4.936441 3.326766 3.467506 5.038750 12.098841 21 C 5.697709 4.544379 3.747636 2.370747 9.902384 22 C 6.696199 5.792292 4.838272 1.340324 8.877945 23 C 8.455284 7.935651 6.809319 2.298158 7.752017 24 C 8.845340 7.970598 6.993610 1.333215 6.837680 25 C 10.265271 9.271423 8.354725 2.431135 5.370337 26 C 11.273372 10.440996 9.440577 3.704970 4.818495 27 C 12.587580 11.656232 10.704667 4.844014 3.498975 28 C 12.977460 11.827703 10.998577 5.044046 2.586975 29 C 12.119045 10.814830 10.088300 4.204655 3.500519 30 C 10.751228 9.498060 8.739869 2.823619 4.818354 31 C 14.379798 13.175456 12.379165 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865341 16.319628 33 H 2.146510 3.226647 2.126159 6.603857 14.047827 34 H 3.986471 4.119158 3.586328 5.784307 13.122827 35 H 6.247907 5.345058 5.864297 7.791828 14.362544 36 H 6.181415 4.673206 4.143824 2.546043 9.701612 37 H 9.188626 8.839943 7.658286 3.329760 7.685709 38 H 11.132351 10.508005 9.416574 4.059974 5.615696 39 H 13.392308 12.562942 11.561301 5.803263 3.480441 40 H 12.605006 11.152446 10.535512 4.841793 3.482103 41 H 10.143387 8.746093 8.096205 2.462912 5.634384 42 H 4.202041 2.490252 2.046712 4.748958 11.939030 43 H 4.000195 3.234111 2.078038 4.614599 11.875677 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248750 3.198132 1.546153 0.000000 15 C 3.982609 3.592241 2.540348 1.555753 0.000000 16 C 4.080961 3.709532 3.552688 2.554554 1.394134 17 C 4.484300 4.662783 4.679483 3.816354 2.384609 18 C 4.846730 5.426297 5.059617 4.341482 2.786106 19 C 4.738319 5.332653 4.409824 3.854222 2.431255 20 C 4.279623 4.463514 3.140841 2.575029 1.390575 21 C 5.592013 4.604176 2.498406 1.472198 2.424268 22 C 6.771681 5.504807 3.566051 2.556313 3.607074 23 C 8.789596 7.190639 5.612018 4.708106 5.824189 24 C 8.969951 7.610514 5.671258 4.773332 5.745749 25 C 10.326182 9.035959 6.991583 6.140968 7.019855 26 C 11.444773 10.011461 8.102976 7.267982 8.220793 27 C 12.703116 11.331785 9.338374 8.525722 9.415233 28 C 12.949281 11.760136 9.600226 8.809931 9.569669 29 C 11.978227 10.948848 8.688751 7.912518 8.566136 30 C 10.639346 9.578973 7.349564 6.542395 7.238594 31 C 14.318976 13.167659 10.972403 10.203261 10.922447 32 H 1.077318 3.125869 4.441213 5.198786 4.726869 33 H 3.142801 1.075935 2.841031 3.309726 3.996246 34 H 4.281670 3.495579 3.790403 2.785531 2.174619 35 H 5.599719 6.360159 6.128322 5.423265 3.867540 36 H 5.842646 5.198211 2.903962 2.186777 2.666125 37 H 9.628322 7.918276 6.519008 5.651596 6.784250 38 H 11.430534 9.852879 8.139595 7.309682 8.353101 39 H 13.576564 12.120232 10.213648 9.408485 10.341520 40 H 12.356105 11.481282 9.143648 8.407658 8.940233 41 H 9.922879 9.026762 6.719911 5.935850 6.508855 42 H 3.739353 3.331384 1.083231 2.176010 2.844274 43 H 4.119981 2.786665 1.087952 2.150328 3.469308 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811417 2.398480 1.384452 0.000000 20 C 2.389217 2.707602 2.355042 1.365796 0.000000 21 C 3.549212 4.676607 4.973374 4.270907 2.989841 22 C 4.494099 5.664229 6.081253 5.487410 4.281290 23 C 6.429548 7.627078 8.221857 7.786371 6.640503 24 C 6.543485 7.632173 7.996590 7.391351 6.289061 25 C 7.848129 8.849363 9.095752 8.427554 7.403951 26 C 8.959183 9.998088 10.338850 9.741066 8.707616 27 C 10.183672 11.160567 11.411634 10.768262 9.792001 28 C 10.425188 11.300936 11.382522 10.643304 9.750264 29 C 9.494065 10.304625 10.271442 9.460031 8.610638 30 C 8.171572 9.038196 9.071781 8.280086 7.361724 31 C 11.783912 12.612367 12.633558 11.873594 11.033590 32 H 4.727992 4.846751 5.039878 5.007655 4.812181 33 H 4.037104 5.143725 6.065543 6.028657 5.070152 34 H 1.079258 2.126780 3.392348 3.889181 3.387850 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947826 4.854804 4.842467 3.900622 2.686817 37 H 7.285814 8.490921 9.164023 8.798395 7.666072 38 H 8.994992 10.102188 10.580272 10.072935 8.995730 39 H 11.058413 12.059946 12.371584 11.771323 10.783253 40 H 9.913319 10.626447 10.454257 9.577048 8.820390 41 H 7.513255 8.310545 8.230674 7.364840 6.487234 42 H 4.061059 5.005062 5.089435 4.185909 2.943429 43 H 4.396166 5.619775 6.097686 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516043 2.218350 1.403302 0.000000 25 C 4.792877 3.598272 2.551316 1.467602 0.000000 26 C 6.004958 4.716507 3.012221 2.499927 1.397113 27 C 7.201067 5.971520 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250743 2.783362 29 C 6.455531 5.537604 4.960282 3.745630 2.413882 30 C 5.092597 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502427 7.732755 9.810357 9.939826 11.272997 33 H 4.633322 5.291249 6.670187 7.267145 8.716165 34 H 3.878538 4.599710 6.240157 6.583246 7.950694 35 H 6.010105 7.079285 9.170720 8.914666 9.955243 36 H 1.080695 2.083324 4.442310 3.854860 4.912665 37 H 4.819434 3.473712 1.077452 2.232063 2.933630 38 H 6.184174 4.827420 2.704207 2.736313 2.159458 39 H 8.132165 6.856257 5.044681 4.638570 3.393261 40 H 6.936752 6.178775 5.902657 4.610815 3.394535 41 H 4.465577 3.770902 4.061394 2.659498 2.142540 42 H 2.684594 3.865843 6.051865 5.870061 7.065277 43 H 2.813232 3.526810 5.232924 5.433374 6.755109 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424151 1.398209 0.000000 30 C 2.413046 2.784923 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425280 13.664629 13.857842 12.840626 11.518287 33 H 9.578624 10.929117 11.474795 10.773125 9.402134 34 H 8.946412 10.225500 10.606865 9.789138 8.447539 35 H 11.194616 12.223452 12.142998 11.015389 9.868605 36 H 6.234871 7.305221 7.293867 6.206412 4.909556 37 H 2.874554 4.204852 5.250212 5.291666 4.305960 38 H 1.080133 2.124075 3.375576 3.866083 3.399033 39 H 2.140979 1.079809 2.151350 3.401733 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864509 3.385328 2.139530 1.079662 42 H 8.260637 9.410565 9.524240 8.513316 7.227987 43 H 7.753508 9.007534 9.373729 8.572756 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894414 4.154526 0.000000 34 H 11.991999 5.008643 3.572857 0.000000 35 H 13.351970 5.625601 7.021255 4.248734 0.000000 36 H 8.610158 6.653144 5.401911 4.511810 5.828158 37 H 6.580268 10.666579 7.292614 6.987977 10.097986 38 H 4.566925 12.444676 9.315145 8.853438 11.463019 39 H 2.665387 14.558777 11.651935 11.032083 13.184550 40 H 2.667073 13.164998 11.392959 10.308042 11.141460 41 H 4.583015 10.754260 8.960358 7.902972 9.013937 42 H 10.847419 4.578903 3.826683 4.525825 6.122987 43 H 10.749821 5.144613 2.779312 4.438660 7.173341 36 37 38 39 40 36 H 0.000000 37 H 5.516850 0.000000 38 H 6.585775 2.201811 0.000000 39 H 8.302167 4.645019 2.446184 0.000000 40 H 6.530824 6.313306 4.946017 4.292149 0.000000 41 H 4.103907 4.788129 4.288538 4.944315 2.472273 42 H 2.671267 7.020525 8.426176 10.337856 8.855484 43 H 3.372046 6.051950 7.701594 9.822217 9.108625 41 42 43 41 H 0.000000 42 H 6.496053 0.000000 43 H 6.740291 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355792 0.0584256 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0822870837 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0470953257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000061 0.000034 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2448 1652. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001044 -0.000000245 -0.000000637 2 9 -0.000001833 0.000002707 0.000000667 3 9 0.000000766 -0.000000082 0.000000208 4 8 -0.000001665 0.000000064 -0.000000565 5 1 -0.000001624 0.000000669 -0.000000348 6 7 -0.000002478 -0.000000381 -0.000001084 7 7 -0.000000992 -0.000000546 -0.000000739 8 7 -0.000001173 -0.000000624 -0.000000733 9 7 0.000000635 -0.000000208 0.000000041 10 7 0.000003656 -0.000000723 0.000001157 11 6 -0.000001657 -0.000000331 -0.000000818 12 6 -0.000002202 -0.000000668 -0.000001293 13 6 -0.000000660 -0.000000850 -0.000000762 14 6 -0.000000631 -0.000000141 -0.000000333 15 6 -0.000000616 0.000001053 0.000000092 16 6 -0.000001267 0.000001369 0.000000272 17 6 -0.000001166 0.000001910 0.000000533 18 6 -0.000000241 0.000002296 0.000000950 19 6 0.000000546 0.000001041 0.000001049 20 6 0.000000209 0.000000846 0.000000464 21 6 -0.000000010 -0.000000083 0.000000001 22 6 -0.000000071 -0.000000200 -0.000000244 23 6 -0.000000534 -0.000000329 -0.000000255 24 6 0.000000420 -0.000000491 0.000000079 25 6 0.000001108 -0.000000490 0.000000243 26 6 0.000000901 -0.000000567 0.000000064 27 6 0.000001549 -0.000000596 0.000000295 28 6 0.000002407 -0.000000531 0.000000756 29 6 0.000002659 -0.000000541 0.000000887 30 6 0.000001999 -0.000000375 0.000000650 31 6 0.000003253 -0.000000812 0.000000593 32 1 -0.000001664 -0.000000209 -0.000000746 33 1 -0.000002546 -0.000000622 -0.000001338 34 1 -0.000001912 0.000001384 -0.000000043 35 1 -0.000000254 0.000002625 0.000001246 36 1 0.000000701 -0.000000217 0.000000162 37 1 -0.000000829 -0.000000452 -0.000000526 38 1 0.000000217 -0.000000652 -0.000000239 39 1 0.000001409 -0.000000765 0.000000134 40 1 0.000003360 -0.000000469 0.000001084 41 1 0.000002167 -0.000000289 0.000000677 42 1 0.000000004 -0.000001096 -0.000000554 43 1 -0.000000895 -0.000001379 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003656 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000048 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= -2.23D-11 DEPred=-1.30D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.20910777D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60194 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 -0.00000 0.00000 0.00000 0.00000 1.95689 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05610 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 -0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08078 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 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-0.00005 0.06413 D82 -3.07635 -0.00000 0.00000 -0.00005 -0.00005 -3.07640 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.335083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233572 5.343779 7.762170 2 9 0 -0.194410 7.364155 1.412221 3 9 0 2.991350 10.101034 4.849273 4 8 0 2.755389 5.899211 5.089572 5 1 0 1.812189 5.708052 5.018230 6 7 0 4.877954 6.224327 1.533472 7 7 0 4.822026 8.232275 2.564653 8 7 0 4.703351 7.230563 3.463964 9 7 0 1.900427 7.716658 8.766761 10 7 0 -0.131169 9.169925 15.925976 11 6 0 4.927763 7.576511 1.427350 12 6 0 4.727053 6.045533 2.830287 13 6 0 4.437391 7.514116 4.849484 14 6 0 2.941736 7.292269 5.172581 15 6 0 2.057498 8.057055 4.146134 16 6 0 1.276719 7.346039 3.235941 17 6 0 0.554447 8.056573 2.294865 18 6 0 0.537352 9.448224 2.270984 19 6 0 1.343648 10.155238 3.146612 20 6 0 2.095435 9.442817 4.036932 21 6 0 2.587092 7.820919 6.500032 22 6 0 2.230949 7.104865 7.620928 23 6 0 1.795338 5.502574 9.373656 24 6 0 1.660191 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083411 6.438393 12.146900 27 6 0 0.720696 6.909107 13.394998 28 6 0 0.549308 8.281626 13.593528 29 6 0 0.744348 9.176110 12.536720 30 6 0 1.106488 8.695386 11.293531 31 6 0 0.173849 8.771804 14.881149 32 1 0 5.052073 8.090972 0.489005 33 1 0 4.635065 5.108505 3.351011 34 1 0 1.258575 6.267410 3.203872 35 1 0 -0.148964 9.934299 1.583841 36 1 0 2.595201 8.894971 6.619389 37 1 0 1.646559 4.628499 9.985832 38 1 0 1.216353 5.374986 12.012070 39 1 0 0.571094 6.221921 14.214376 40 1 0 0.611012 10.236047 12.695250 41 1 0 1.258907 9.376326 10.469662 42 1 0 4.715620 8.544809 5.032924 43 1 0 5.023332 6.850331 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092169 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446619 4.551622 0.965017 0.000000 6 N 6.823841 5.200268 5.438995 4.154134 4.670011 7 N 6.485190 5.219804 3.473200 4.011159 4.631508 8 N 5.304182 5.311832 3.617960 2.865251 3.618371 9 N 2.598219 7.655185 4.714030 4.189964 4.253677 10 N 9.320897 14.625795 11.546015 11.681500 11.607761 11 C 7.236968 5.126596 4.672522 4.576507 5.108069 12 C 5.570761 5.288712 4.851397 3.002206 3.660249 13 C 4.248637 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354641 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479170 17 C 6.330098 1.348810 4.079622 4.160378 3.809749 18 C 7.062348 2.369872 3.618818 5.045753 4.812636 19 C 6.726476 3.628205 2.370003 4.886908 4.847675 20 C 5.540631 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670654 4.151784 2.852438 2.983367 23 C 1.677543 8.414810 6.560970 4.408219 4.360303 24 C 2.557209 8.556301 6.030204 4.879666 4.868673 25 C 3.983338 9.783435 7.036879 6.335878 6.299930 26 C 4.663357 10.850031 8.385137 7.272696 7.202947 27 C 6.038856 12.026280 9.400728 8.610457 8.532533 28 C 6.743324 12.238427 9.259364 9.102745 9.041785 29 C 6.300863 11.310124 8.062341 8.381072 8.348377 30 C 4.997409 10.055088 6.859812 7.001899 6.985813 31 C 8.165395 13.547292 10.504462 10.525737 10.456955 32 H 8.269822 5.376446 5.224831 5.589615 6.057148 33 H 5.028006 5.671921 5.465522 2.679737 3.332822 34 H 4.752031 2.554217 4.517359 2.435547 1.977693 35 H 8.057363 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185847 7.625047 5.178569 5.086250 38 H 4.370052 10.876757 8.763094 7.110867 7.027073 39 H 6.720560 12.875786 10.421628 9.388149 9.293734 40 H 7.134582 11.670612 8.200219 9.014036 8.993453 41 H 4.953979 9.391389 5.925819 6.578385 6.593971 42 H 4.884254 6.213841 2.329951 3.293160 4.059226 43 H 3.905507 6.636982 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963240 6.875154 6.017669 0.000000 10 N 15.521342 14.280697 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784114 14.312974 13 C 3.585191 2.425727 1.439029 4.671431 12.095541 14 C 4.258234 3.349685 2.454887 3.765974 11.340364 15 C 4.259093 3.189734 2.854643 4.635810 12.033014 16 C 4.138301 3.715541 3.436152 5.578202 12.897508 17 C 4.757053 4.279706 4.388905 6.619112 13.693678 18 C 5.456946 4.463541 4.867933 6.859404 13.674180 19 C 5.526808 4.016911 4.465652 6.151646 12.901863 20 C 4.936436 3.326757 3.467504 5.038744 12.098827 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455291 7.935656 6.809329 2.298158 7.752018 24 C 8.845346 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271428 8.354734 2.431135 5.370336 26 C 11.273386 10.441011 9.440598 3.704971 4.818494 27 C 12.587594 11.656245 10.704687 4.844015 3.498975 28 C 12.977466 11.827707 10.998586 5.044045 2.586975 29 C 12.119043 10.814823 10.088298 4.204653 3.500518 30 C 10.751226 9.498053 8.739866 2.823617 4.818354 31 C 14.379803 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319627 33 H 2.146510 3.226647 2.126159 6.603866 14.047842 34 H 3.986477 4.119160 3.586335 5.784292 13.122802 35 H 6.247906 5.345055 5.864300 7.791808 14.362501 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188633 8.839949 7.658295 3.329761 7.685712 38 H 11.132373 10.508029 9.416605 4.059977 5.615695 39 H 13.392326 12.562962 11.561327 5.803264 3.480441 40 H 12.604998 11.152432 10.535503 4.841791 3.482103 41 H 10.143377 8.746075 8.096190 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939042 43 H 4.000195 3.234112 2.078038 4.614613 11.875699 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709538 3.552691 2.554554 1.394135 17 C 4.484299 4.662788 4.679486 3.816354 2.384609 18 C 4.846724 5.426299 5.059619 4.341483 2.786105 19 C 4.738310 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190650 5.612030 4.708107 5.824181 24 C 8.969954 7.610523 5.671269 4.773333 5.745740 25 C 10.326185 9.035969 6.991595 6.140968 7.019844 26 C 11.444785 10.011481 8.103001 7.267984 8.220776 27 C 12.703127 11.331804 9.338397 8.525724 9.415216 28 C 12.949283 11.760146 9.600238 8.809931 9.569656 29 C 11.978221 10.948849 8.688750 7.912516 8.566129 30 C 10.639340 9.578973 7.349561 6.542393 7.238589 31 C 14.318978 13.167669 10.972414 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281672 3.495588 3.790407 2.785532 2.174619 35 H 5.599716 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918286 6.519018 5.651596 6.784242 38 H 11.430555 9.852908 8.139631 7.309688 8.353081 39 H 13.576580 12.120256 10.213678 9.408488 10.341500 40 H 12.356093 11.481276 9.143638 8.407654 8.940229 41 H 9.922864 9.026753 6.719894 5.935846 6.508857 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664217 6.081242 5.487402 4.281286 23 C 6.429531 7.627058 8.221839 7.786359 6.640497 24 C 6.543467 7.632152 7.996570 7.391337 6.289054 25 C 7.848109 8.849338 9.095728 8.427537 7.403942 26 C 8.959150 9.998045 10.338810 9.741039 8.707602 27 C 10.183639 11.160523 11.411591 10.768233 9.791986 28 C 10.425165 11.300906 11.382492 10.643282 9.750252 29 C 9.494054 10.304612 10.271428 9.460020 8.610631 30 C 8.171565 9.038187 9.071772 8.280079 7.361719 31 C 11.783887 12.612334 12.633525 11.873571 11.033576 32 H 4.727989 4.846746 5.039869 5.007643 4.812169 33 H 4.037113 5.143733 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285797 8.490900 9.164005 8.798382 7.666065 38 H 8.994950 10.102134 10.580221 10.072902 8.995714 39 H 11.058372 12.059892 12.371532 11.771288 10.783235 40 H 9.913316 10.626444 10.454253 9.577044 8.820385 41 H 7.513261 8.310555 8.230682 7.364845 6.487235 42 H 4.061063 5.005067 5.089439 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716508 3.012221 2.499928 1.397113 27 C 7.201069 5.971521 4.393674 3.765455 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810359 9.939827 11.272997 33 H 4.633326 5.291258 6.670202 7.267158 8.716178 34 H 3.878533 4.599699 6.240139 6.583228 7.950673 35 H 6.010100 7.079272 9.170698 8.914641 9.955214 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184180 4.827424 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902658 4.610815 3.394535 41 H 4.465571 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865849 6.051875 5.870071 7.065288 43 H 2.813236 3.526821 5.232943 5.433393 6.755129 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425289 13.664636 13.857841 12.840617 11.518278 33 H 9.578648 10.929140 11.474810 10.773130 9.402138 34 H 8.946378 10.225465 10.606842 9.789128 8.447532 35 H 11.194566 12.223400 12.142961 11.015371 9.868594 36 H 6.234875 7.305224 7.293867 6.206408 4.909552 37 H 2.874555 4.204855 5.250216 5.291671 4.305964 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260664 9.410590 9.524251 8.513312 7.227981 43 H 7.753548 9.007572 9.373750 8.572759 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991974 5.008643 3.572869 0.000000 35 H 13.351929 5.625594 7.021261 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580272 10.666582 7.292628 6.987958 10.097964 38 H 4.566924 12.444692 9.315178 8.853393 11.462957 39 H 2.665387 14.558789 11.651964 11.032041 13.184485 40 H 2.667073 13.164983 11.392957 10.308039 11.141455 41 H 4.583015 10.754243 8.960352 7.902978 9.013947 42 H 10.847431 4.578904 3.826683 4.525830 6.122992 43 H 10.749842 5.144614 2.779309 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585783 2.201809 0.000000 39 H 8.302171 4.645020 2.446183 0.000000 40 H 6.530817 6.313311 4.946017 4.292149 0.000000 41 H 4.103899 4.788134 4.288538 4.944314 2.472272 42 H 2.671266 7.020535 8.426217 10.337890 8.855469 43 H 3.372047 6.051967 7.701650 9.822265 9.108616 41 42 43 41 H 0.000000 42 H 6.496029 0.000000 43 H 6.740272 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827241605 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475323972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000049 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2398 2171. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1690 218. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001099 -0.000000190 -0.000000526 2 9 -0.000001812 0.000002702 0.000000660 3 9 0.000000830 -0.000000077 0.000000314 4 8 -0.000001497 0.000000078 -0.000000597 5 1 -0.000001731 0.000000666 -0.000000315 6 7 -0.000002437 -0.000000324 -0.000001213 7 7 -0.000000906 -0.000000556 -0.000000649 8 7 -0.000001312 -0.000000750 -0.000000956 9 7 0.000000665 -0.000000247 0.000000105 10 7 0.000003711 -0.000000758 0.000001070 11 6 -0.000001704 -0.000000365 -0.000000842 12 6 -0.000002147 -0.000000542 -0.000001042 13 6 -0.000000702 -0.000000876 -0.000000627 14 6 -0.000000776 -0.000000071 -0.000000295 15 6 -0.000000533 0.000000680 0.000000167 16 6 -0.000001258 0.000001379 0.000000183 17 6 -0.000001118 0.000002127 0.000000607 18 6 -0.000000325 0.000002043 0.000000952 19 6 0.000000372 0.000001333 0.000000842 20 6 0.000000303 0.000000824 0.000000486 21 6 0.000000034 -0.000000163 -0.000000124 22 6 -0.000000055 -0.000000271 -0.000000140 23 6 -0.000000480 -0.000000392 -0.000000444 24 6 0.000000393 -0.000000378 0.000000045 25 6 0.000001123 -0.000000422 0.000000169 26 6 0.000000909 -0.000000617 0.000000079 27 6 0.000001570 -0.000000623 0.000000290 28 6 0.000002464 -0.000000637 0.000000658 29 6 0.000002656 -0.000000489 0.000000842 30 6 0.000001995 -0.000000400 0.000000561 31 6 0.000003119 -0.000000694 0.000000878 32 1 -0.000001656 -0.000000216 -0.000000771 33 1 -0.000002584 -0.000000646 -0.000001338 34 1 -0.000001931 0.000001417 -0.000000040 35 1 -0.000000223 0.000002646 0.000001254 36 1 0.000000687 -0.000000170 0.000000187 37 1 -0.000000834 -0.000000414 -0.000000536 38 1 0.000000242 -0.000000641 -0.000000240 39 1 0.000001415 -0.000000782 0.000000163 40 1 0.000003348 -0.000000435 0.000001091 41 1 0.000002153 -0.000000298 0.000000699 42 1 -0.000000008 -0.000001074 -0.000000556 43 1 -0.000000861 -0.000001375 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003711 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000018 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= -5.00D-11 DEPred=-9.34D-12 R= 5.36D+00 Trust test= 5.36D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.20485884D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 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1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 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0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08786 0.00000 0.00000 0.00002 0.00002 -3.08784 D80 0.05479 0.00000 0.00000 0.00002 0.00002 0.05481 D81 0.06413 0.00000 0.00000 0.00002 0.00002 0.06415 D82 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0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.481296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233563 5.343779 7.762169 2 9 0 -0.194404 7.364165 1.412211 3 9 0 2.991351 10.101033 4.849275 4 8 0 2.755379 5.899210 5.089570 5 1 0 1.812179 5.708054 5.018229 6 7 0 4.877956 6.224323 1.533475 7 7 0 4.822032 8.232271 2.564658 8 7 0 4.703350 7.230559 3.463967 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131159 9.169923 15.925980 11 6 0 4.927772 7.576507 1.427355 12 6 0 4.727049 6.045529 2.830290 13 6 0 4.437386 7.514111 4.849487 14 6 0 2.941730 7.292269 5.172580 15 6 0 2.057497 8.057057 4.146131 16 6 0 1.276719 7.346043 3.235935 17 6 0 0.554452 8.056580 2.294857 18 6 0 0.537359 9.448231 2.270977 19 6 0 1.343654 10.155242 3.146609 20 6 0 2.095438 9.442819 4.036930 21 6 0 2.587085 7.820918 6.500031 22 6 0 2.230942 7.104865 7.620927 23 6 0 1.795331 5.502574 9.373655 24 6 0 1.660188 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084019 26 6 0 1.083433 6.438395 12.146906 27 6 0 0.720721 6.909108 13.395005 28 6 0 0.549312 8.281625 13.593531 29 6 0 0.744329 9.176108 12.536717 30 6 0 1.106467 8.695385 11.293527 31 6 0 0.173856 8.771802 14.881153 32 1 0 5.052088 8.090968 0.489011 33 1 0 4.635055 5.108501 3.351013 34 1 0 1.258573 6.267415 3.203864 35 1 0 -0.148954 9.934308 1.583833 36 1 0 2.595195 8.894971 6.619388 37 1 0 1.646551 4.628499 9.985831 38 1 0 1.216393 5.374989 12.012080 39 1 0 0.571137 6.221924 14.214388 40 1 0 0.610977 10.236043 12.695243 41 1 0 1.258868 9.376323 10.469653 42 1 0 4.715617 8.544804 5.032928 43 1 0 5.023324 6.850325 5.481709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446622 4.551622 0.965017 0.000000 6 N 6.823840 5.200268 5.438997 4.154135 4.670014 7 N 6.485190 5.219806 3.473203 4.011160 4.631512 8 N 5.304180 5.311831 3.617961 2.865251 3.618372 9 N 2.598219 7.655191 4.714029 4.189964 4.253677 10 N 9.320896 14.625809 11.546014 11.681501 11.607763 11 C 7.236968 5.126598 4.672525 4.576508 5.108073 12 C 5.570759 5.288710 4.851398 3.002205 3.660251 13 C 4.248634 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040973 2.343182 3.623920 2.777719 2.479173 17 C 6.330103 1.348810 4.079622 4.160378 3.809752 18 C 7.062352 2.369871 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694515 22 C 1.766743 6.670659 4.151783 2.852439 2.983367 23 C 1.677543 8.414818 6.560969 4.408220 4.360304 24 C 2.557208 8.556310 6.030202 4.879667 4.868674 25 C 3.983338 9.783445 7.036878 6.335878 6.299931 26 C 4.663357 10.850051 8.385135 7.272697 7.202951 27 C 6.038856 12.026299 9.400726 8.610457 8.532537 28 C 6.743324 12.238439 9.259363 9.102746 9.041786 29 C 6.300862 11.310128 8.062342 8.381072 8.348375 30 C 4.997409 10.055089 6.859812 7.001899 6.985810 31 C 8.165394 13.547304 10.504461 10.525737 10.456956 32 H 8.269822 5.376450 5.224834 5.589617 6.057153 33 H 5.028003 5.671918 5.465521 2.679735 3.332821 34 H 4.752036 2.554217 4.517358 2.435547 1.977696 35 H 8.057367 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178262 3.367578 3.651475 37 H 2.408502 9.185856 7.625046 5.178570 5.086251 38 H 4.370052 10.876782 8.763090 7.110867 7.027080 39 H 6.720560 12.875811 10.421625 9.388150 9.293739 40 H 7.134581 11.670610 8.200221 9.014036 8.993449 41 H 4.953979 9.391381 5.925821 6.578385 6.593965 42 H 4.884251 6.213840 2.329951 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521340 14.280695 13.506864 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671428 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033018 16 C 4.138301 3.715542 3.436151 5.578207 12.897516 17 C 4.757054 4.279708 4.388905 6.619118 13.693689 18 C 5.456948 4.463544 4.867933 6.859409 13.674190 19 C 5.526809 4.016914 4.465652 6.151650 12.901870 20 C 4.936437 3.326760 3.467504 5.038746 12.098831 21 C 5.697708 4.544377 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273382 10.441005 9.440590 3.704971 4.818494 27 C 12.587590 11.656240 10.704680 4.844014 3.498975 28 C 12.977464 11.827705 10.998583 5.044045 2.586975 29 C 12.119044 10.814825 10.088299 4.204654 3.500518 30 C 10.751227 9.498056 8.739868 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603863 14.047838 34 H 3.986476 4.119161 3.586333 5.784297 13.122810 35 H 6.247908 5.345058 5.864300 7.791814 14.362513 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685711 38 H 11.132366 10.508020 9.416594 4.059976 5.615696 39 H 13.392320 12.562954 11.561318 5.803264 3.480441 40 H 12.605002 11.152437 10.535507 4.841792 3.482103 41 H 10.143381 8.746082 8.096196 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614609 11.875691 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662787 4.679486 3.816354 2.384609 18 C 4.846728 5.426298 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991590 6.140968 7.019848 26 C 11.444781 10.011474 8.102992 7.267983 8.220782 27 C 12.703123 11.331797 9.338388 8.525723 9.415222 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978223 10.948849 8.688751 7.912517 8.566131 30 C 10.639342 9.578974 7.349563 6.542393 7.238590 31 C 14.318977 13.167666 10.972410 10.203260 10.922438 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281674 3.495586 3.790406 2.785532 2.174619 35 H 5.599719 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519014 5.651596 6.784245 38 H 11.430547 9.852898 8.139618 7.309686 8.353089 39 H 13.576574 12.120248 10.213667 9.408487 10.341507 40 H 12.356097 11.481279 9.143642 8.407655 8.940229 41 H 9.922870 9.026757 6.719901 5.935848 6.508855 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270905 2.989840 22 C 4.494092 5.664221 6.081245 5.487404 4.281287 23 C 6.429537 7.627064 8.221845 7.786362 6.640499 24 C 6.543473 7.632159 7.996577 7.391341 6.289056 25 C 7.848116 8.849346 9.095736 8.427542 7.403945 26 C 8.959162 9.998060 10.338824 9.741048 8.707607 27 C 10.183651 11.160538 11.411606 10.768242 9.791991 28 C 10.425172 11.300915 11.382501 10.643289 9.750256 29 C 9.494057 10.304614 10.271431 9.460022 8.610633 30 C 8.171566 9.038188 9.071773 8.280079 7.361720 31 C 11.783895 12.612344 12.633535 11.873578 11.033580 32 H 4.727992 4.846751 5.039875 5.007648 4.812173 33 H 4.037110 5.143730 6.065546 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686816 37 H 7.285803 8.490907 9.164011 8.798386 7.666068 38 H 8.994966 10.102154 10.580239 10.072914 8.995720 39 H 11.058387 12.059911 12.371550 11.771300 10.783242 40 H 9.913315 10.626442 10.454252 9.577043 8.820386 41 H 7.513257 8.310548 8.230676 7.364841 6.487233 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939827 11.272997 33 H 4.633324 5.291256 6.670198 7.267154 8.716175 34 H 3.878535 4.599703 6.240145 6.583234 7.950680 35 H 6.010102 7.079276 9.170705 8.914649 9.955222 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184178 4.827422 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870067 7.065284 43 H 2.813235 3.526818 5.232936 5.433387 6.755122 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425286 13.664633 13.857841 12.840620 11.518281 33 H 9.578641 10.929133 11.474806 10.773129 9.402137 34 H 8.946390 10.225478 10.606850 9.789130 8.447533 35 H 11.194583 12.223417 12.142972 11.015374 9.868595 36 H 6.234873 7.305223 7.293867 6.206409 4.909554 37 H 2.874555 4.204854 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260653 9.410580 9.524247 8.513314 7.227983 43 H 7.753533 9.007558 9.373743 8.572759 7.247292 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991982 5.008646 3.572865 0.000000 35 H 13.351941 5.625599 7.021259 4.248734 0.000000 36 H 8.610157 6.653140 5.401912 4.511808 5.828155 37 H 6.580270 10.666582 7.292624 6.987965 10.097971 38 H 4.566925 12.444686 9.315167 8.853410 11.462979 39 H 2.665387 14.558785 11.651954 11.032056 13.184507 40 H 2.667073 13.164988 11.392959 10.308039 11.141452 41 H 4.583015 10.754249 8.960356 7.902974 9.013940 42 H 10.847426 4.578904 3.826683 4.525829 6.122991 43 H 10.749835 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201810 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530820 6.313309 4.946017 4.292149 0.000000 41 H 4.103902 4.788132 4.288538 4.944314 2.472272 42 H 2.671266 7.020531 8.426201 10.337876 8.855474 43 H 3.372047 6.051961 7.701629 9.822248 9.108621 41 42 43 41 H 0.000000 42 H 6.496038 0.000000 43 H 6.740281 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825497240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473579639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000019 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1217 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2896 1245. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001081 -0.000000244 -0.000000540 2 9 -0.000001817 0.000002705 0.000000661 3 9 0.000000893 0.000000014 0.000000354 4 8 -0.000001603 0.000000081 -0.000000572 5 1 -0.000001686 0.000000649 -0.000000346 6 7 -0.000002467 -0.000000361 -0.000001120 7 7 -0.000000957 -0.000000567 -0.000000679 8 7 -0.000001246 -0.000000686 -0.000000822 9 7 0.000000629 -0.000000272 0.000000123 10 7 0.000003688 -0.000000757 0.000001075 11 6 -0.000001670 -0.000000352 -0.000000835 12 6 -0.000002174 -0.000000587 -0.000001201 13 6 -0.000000662 -0.000000869 -0.000000726 14 6 -0.000000686 -0.000000043 -0.000000326 15 6 -0.000000571 0.000000717 0.000000141 16 6 -0.000001251 0.000001396 0.000000249 17 6 -0.000001139 0.000002010 0.000000592 18 6 -0.000000294 0.000002102 0.000000927 19 6 0.000000402 0.000001414 0.000000871 20 6 0.000000195 0.000000676 0.000000438 21 6 0.000000002 -0.000000142 -0.000000044 22 6 -0.000000066 -0.000000218 -0.000000175 23 6 -0.000000496 -0.000000358 -0.000000387 24 6 0.000000432 -0.000000375 -0.000000018 25 6 0.000001110 -0.000000466 0.000000221 26 6 0.000000908 -0.000000590 0.000000043 27 6 0.000001569 -0.000000690 0.000000272 28 6 0.000002447 -0.000000605 0.000000669 29 6 0.000002678 -0.000000475 0.000000787 30 6 0.000002006 -0.000000401 0.000000588 31 6 0.000003147 -0.000000691 0.000000896 32 1 -0.000001661 -0.000000210 -0.000000759 33 1 -0.000002563 -0.000000633 -0.000001338 34 1 -0.000001917 0.000001422 -0.000000034 35 1 -0.000000228 0.000002635 0.000001258 36 1 0.000000696 -0.000000206 0.000000170 37 1 -0.000000831 -0.000000418 -0.000000542 38 1 0.000000225 -0.000000633 -0.000000232 39 1 0.000001405 -0.000000773 0.000000162 40 1 0.000003352 -0.000000436 0.000001101 41 1 0.000002160 -0.000000302 0.000000701 42 1 0.000000003 -0.000001091 -0.000000555 43 1 -0.000000884 -0.000001371 -0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000012 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= 2.82D-11 DEPred=-1.48D-12 R=-1.90D+01 Trust test=-1.90D+01 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.47810007D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-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 3.33866 0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08078 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94531 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00000 -0.00000 2.24378 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00003 -0.00003 -3.08787 D80 0.05481 -0.00000 0.00000 -0.00002 -0.00002 0.05479 D81 0.06415 -0.00000 0.00000 -0.00003 -0.00003 0.06413 D82 -3.07638 -0.00000 0.00000 -0.00003 -0.00003 -3.07640 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-2.132563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233574 5.343779 7.762171 2 9 0 -0.194411 7.364152 1.412222 3 9 0 2.991348 10.101034 4.849272 4 8 0 2.755390 5.899211 5.089572 5 1 0 1.812190 5.708051 5.018231 6 7 0 4.877955 6.224328 1.533471 7 7 0 4.822025 8.232277 2.564653 8 7 0 4.703351 7.230565 3.463963 9 7 0 1.900427 7.716658 8.766761 10 7 0 -0.131170 9.169925 15.925976 11 6 0 4.927763 7.576513 1.427350 12 6 0 4.727054 6.045535 2.830286 13 6 0 4.437391 7.514117 4.849484 14 6 0 2.941737 7.292269 5.172581 15 6 0 2.057497 8.057055 4.146134 16 6 0 1.276719 7.346037 3.235941 17 6 0 0.554446 8.056571 2.294865 18 6 0 0.537350 9.448222 2.270984 19 6 0 1.343645 10.155236 3.146612 20 6 0 2.095434 9.442816 4.036932 21 6 0 2.587092 7.820919 6.500031 22 6 0 2.230950 7.104865 7.620928 23 6 0 1.795339 5.502574 9.373657 24 6 0 1.660192 6.847937 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083405 6.438393 12.146898 27 6 0 0.720689 6.909107 13.394996 28 6 0 0.549308 8.281626 13.593528 29 6 0 0.744355 9.176111 12.536721 30 6 0 1.106495 8.695387 11.293533 31 6 0 0.173848 8.771804 14.881149 32 1 0 5.052073 8.090974 0.489005 33 1 0 4.635067 5.108507 3.351011 34 1 0 1.258576 6.267408 3.203872 35 1 0 -0.148968 9.934296 1.583842 36 1 0 2.595200 8.894971 6.619389 37 1 0 1.646562 4.628499 9.985833 38 1 0 1.216341 5.374985 12.012067 39 1 0 0.571081 6.221921 14.214373 40 1 0 0.611024 10.236048 12.695252 41 1 0 1.258920 9.376327 10.469665 42 1 0 4.715619 8.544810 5.032924 43 1 0 5.023332 6.850333 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092169 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154135 4.670011 7 N 6.485190 5.219805 3.473200 4.011159 4.631509 8 N 5.304182 5.311832 3.617959 2.865251 3.618371 9 N 2.598219 7.655185 4.714030 4.189964 4.253677 10 N 9.320897 14.625795 11.546014 11.681501 11.607761 11 C 7.236968 5.126597 4.672522 4.576507 5.108069 12 C 5.570762 5.288712 4.851397 3.002206 3.660250 13 C 4.248637 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479171 17 C 6.330098 1.348810 4.079622 4.160378 3.809749 18 C 7.062348 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540631 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670654 4.151783 2.852438 2.983367 23 C 1.677543 8.414809 6.560969 4.408220 4.360302 24 C 2.557209 8.556301 6.030203 4.879667 4.868673 25 C 3.983338 9.783434 7.036879 6.335878 6.299930 26 C 4.663357 10.850028 8.385137 7.272696 7.202945 27 C 6.038856 12.026277 9.400728 8.610457 8.532532 28 C 6.743324 12.238427 9.259364 9.102745 9.041785 29 C 6.300863 11.310127 8.062340 8.381072 8.348378 30 C 4.997409 10.055090 6.859811 7.001899 6.985814 31 C 8.165395 13.547291 10.504461 10.525737 10.456954 32 H 8.269822 5.376447 5.224831 5.589615 6.057149 33 H 5.028007 5.671921 5.465521 2.679737 3.332823 34 H 4.752031 2.554217 4.517359 2.435547 1.977693 35 H 8.057362 2.576268 4.533478 6.083366 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185847 7.625047 5.178569 5.086249 38 H 4.370052 10.876752 8.763094 7.110867 7.027070 39 H 6.720560 12.875782 10.421628 9.388149 9.293731 40 H 7.134582 11.670616 8.200218 9.014036 8.993454 41 H 4.953980 9.391394 5.925818 6.578386 6.593973 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905507 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312974 13 C 3.585191 2.425727 1.439029 4.671431 12.095541 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635810 12.033013 16 C 4.138301 3.715541 3.436152 5.578202 12.897507 17 C 4.757054 4.279707 4.388906 6.619112 13.693678 18 C 5.456947 4.463542 4.867933 6.859403 13.674179 19 C 5.526808 4.016912 4.465652 6.151646 12.901862 20 C 4.936436 3.326757 3.467504 5.038743 12.098827 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455291 7.935656 6.809329 2.298158 7.752018 24 C 8.845346 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431134 5.370337 26 C 11.273387 10.441012 9.440599 3.704971 4.818494 27 C 12.587595 11.656246 10.704688 4.844015 3.498975 28 C 12.977466 11.827707 10.998586 5.044045 2.586975 29 C 12.119042 10.814822 10.088297 4.204653 3.500518 30 C 10.751225 9.498051 8.739865 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319627 33 H 2.146510 3.226647 2.126159 6.603866 14.047842 34 H 3.986477 4.119160 3.586335 5.784292 13.122802 35 H 6.247907 5.345056 5.864300 7.791808 14.362499 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188633 8.839949 7.658295 3.329761 7.685713 38 H 11.132375 10.508031 9.416608 4.059978 5.615695 39 H 13.392328 12.562963 11.561329 5.803265 3.480441 40 H 12.604997 11.152430 10.535501 4.841790 3.482104 41 H 10.143375 8.746073 8.096188 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939042 43 H 4.000194 3.234112 2.078038 4.614613 11.875699 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709538 3.552691 2.554554 1.394135 17 C 4.484299 4.662789 4.679486 3.816354 2.384609 18 C 4.846725 5.426299 5.059619 4.341483 2.786105 19 C 4.738310 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190650 5.612030 4.708107 5.824181 24 C 8.969955 7.610524 5.671269 4.773333 5.745740 25 C 10.326185 9.035969 6.991595 6.140968 7.019844 26 C 11.444786 10.011482 8.103003 7.267985 8.220775 27 C 12.703127 11.331805 9.338398 8.525724 9.415215 28 C 12.949283 11.760146 9.600238 8.809931 9.569656 29 C 11.978220 10.948848 8.688749 7.912516 8.566130 30 C 10.639339 9.578972 7.349560 6.542392 7.238589 31 C 14.318978 13.167669 10.972414 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495588 3.790407 2.785532 2.174619 35 H 5.599717 6.360163 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918287 6.519018 5.651596 6.784242 38 H 11.430556 9.852910 8.139634 7.309688 8.353080 39 H 13.576581 12.120258 10.213680 9.408489 10.341498 40 H 12.356091 11.481274 9.143636 8.407654 8.940230 41 H 9.922862 9.026751 6.719891 5.935845 6.508859 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664217 6.081242 5.487401 4.281286 23 C 6.429531 7.627057 8.221839 7.786358 6.640496 24 C 6.543467 7.632151 7.996570 7.391336 6.289054 25 C 7.848109 8.849337 9.095727 8.427536 7.403942 26 C 8.959148 9.998042 10.338807 9.741037 8.707601 27 C 10.183637 11.160520 11.411589 10.768231 9.791985 28 C 10.425165 11.300905 11.382491 10.643281 9.750251 29 C 9.494056 10.304613 10.271429 9.460020 8.610631 30 C 8.171566 9.038189 9.071773 8.280079 7.361719 31 C 11.783887 12.612334 12.633524 11.873570 11.033576 32 H 4.727990 4.846747 5.039871 5.007643 4.812169 33 H 4.037113 5.143733 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285797 8.490900 9.164004 8.798382 7.666065 38 H 8.994947 10.102130 10.580217 10.072899 8.995712 39 H 11.058369 12.059888 12.371528 11.771286 10.783234 40 H 9.913318 10.626447 10.454256 9.577045 8.820386 41 H 7.513265 8.310559 8.230686 7.364847 6.487236 42 H 4.061063 5.005067 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716508 3.012221 2.499928 1.397113 27 C 7.201069 5.971521 4.393674 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291258 6.670202 7.267158 8.716179 34 H 3.878533 4.599699 6.240139 6.583228 7.950673 35 H 6.010100 7.079272 9.170698 8.914641 9.955213 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902658 4.610815 3.394535 41 H 4.465571 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865849 6.051875 5.870071 7.065288 43 H 2.813236 3.526821 5.232943 5.433393 6.755129 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840616 11.518277 33 H 9.578650 10.929142 11.474810 10.773129 9.402137 34 H 8.946376 10.225464 10.606842 9.789130 8.447534 35 H 11.194563 12.223397 12.142960 11.015373 9.868595 36 H 6.234875 7.305224 7.293867 6.206407 4.909552 37 H 2.874555 4.204855 5.250216 5.291671 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260666 9.410592 9.524251 8.513310 7.227978 43 H 7.753550 9.007574 9.373750 8.572757 7.247289 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991974 5.008644 3.572869 0.000000 35 H 13.351928 5.625596 7.021261 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580272 10.666582 7.292628 6.987958 10.097963 38 H 4.566924 12.444694 9.315181 8.853390 11.462952 39 H 2.665387 14.558790 11.651966 11.032038 13.184480 40 H 2.667073 13.164981 11.392956 10.308042 11.141458 41 H 4.583015 10.754241 8.960351 7.902982 9.013951 42 H 10.847430 4.578904 3.826683 4.525830 6.122992 43 H 10.749843 5.144614 2.779309 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585783 2.201808 0.000000 39 H 8.302171 4.645020 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103897 4.788134 4.288538 4.944314 2.472272 42 H 2.671266 7.020535 8.426220 10.337893 8.855465 43 H 3.372047 6.051967 7.701655 9.822269 9.108612 41 42 43 41 H 0.000000 42 H 6.496025 0.000000 43 H 6.740267 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827277229 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475359602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3194 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2106 1786. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001090 -0.000000218 -0.000000553 2 9 -0.000001811 0.000002707 0.000000660 3 9 0.000000852 -0.000000036 0.000000326 4 8 -0.000001533 0.000000074 -0.000000589 5 1 -0.000001716 0.000000662 -0.000000325 6 7 -0.000002448 -0.000000341 -0.000001183 7 7 -0.000000920 -0.000000561 -0.000000644 8 7 -0.000001292 -0.000000732 -0.000000909 9 7 0.000000657 -0.000000263 0.000000097 10 7 0.000003705 -0.000000759 0.000001067 11 6 -0.000001692 -0.000000361 -0.000000853 12 6 -0.000002153 -0.000000553 -0.000001085 13 6 -0.000000685 -0.000000876 -0.000000676 14 6 -0.000000741 -0.000000059 -0.000000281 15 6 -0.000000557 0.000000707 0.000000139 16 6 -0.000001270 0.000001402 0.000000192 17 6 -0.000001117 0.000002087 0.000000618 18 6 -0.000000312 0.000002045 0.000000938 19 6 0.000000378 0.000001354 0.000000848 20 6 0.000000273 0.000000761 0.000000482 21 6 0.000000029 -0.000000166 -0.000000115 22 6 -0.000000064 -0.000000231 -0.000000129 23 6 -0.000000490 -0.000000380 -0.000000395 24 6 0.000000406 -0.000000377 0.000000008 25 6 0.000001119 -0.000000438 0.000000193 26 6 0.000000907 -0.000000596 0.000000075 27 6 0.000001573 -0.000000647 0.000000282 28 6 0.000002463 -0.000000628 0.000000639 29 6 0.000002659 -0.000000488 0.000000825 30 6 0.000001995 -0.000000406 0.000000579 31 6 0.000003127 -0.000000689 0.000000891 32 1 -0.000001656 -0.000000213 -0.000000767 33 1 -0.000002578 -0.000000642 -0.000001341 34 1 -0.000001928 0.000001417 -0.000000040 35 1 -0.000000223 0.000002647 0.000001258 36 1 0.000000689 -0.000000180 0.000000183 37 1 -0.000000836 -0.000000418 -0.000000536 38 1 0.000000239 -0.000000643 -0.000000237 39 1 0.000001413 -0.000000775 0.000000164 40 1 0.000003348 -0.000000437 0.000001098 41 1 0.000002153 -0.000000297 0.000000697 42 1 -0.000000004 -0.000001077 -0.000000553 43 1 -0.000000868 -0.000001373 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001150 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 0.000000010 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= 4.00D-11 DEPred=-2.13D-12 R=-1.88D+01 Trust test=-1.88D+01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.15890706D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 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1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 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0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24378 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08787 0.00000 0.00000 0.00001 0.00001 -3.08785 D80 0.05479 0.00000 0.00000 0.00001 0.00001 0.05480 D81 0.06413 0.00000 0.00000 0.00002 0.00002 0.06414 D82 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0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.423934D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233567 5.343779 7.762170 2 9 0 -0.194407 7.364159 1.412215 3 9 0 2.991350 10.101033 4.849274 4 8 0 2.755384 5.899210 5.089571 5 1 0 1.812184 5.708052 5.018230 6 7 0 4.877956 6.224325 1.533474 7 7 0 4.822030 8.232274 2.564656 8 7 0 4.703350 7.230561 3.463966 9 7 0 1.900425 7.716658 8.766761 10 7 0 -0.131164 9.169924 15.925978 11 6 0 4.927769 7.576510 1.427353 12 6 0 4.727051 6.045531 2.830288 13 6 0 4.437388 7.514114 4.849486 14 6 0 2.941733 7.292269 5.172581 15 6 0 2.057497 8.057056 4.146132 16 6 0 1.276719 7.346041 3.235937 17 6 0 0.554449 8.056576 2.294860 18 6 0 0.537355 9.448227 2.270980 19 6 0 1.343650 10.155240 3.146610 20 6 0 2.095436 9.442817 4.036931 21 6 0 2.587088 7.820918 6.500031 22 6 0 2.230945 7.104865 7.620927 23 6 0 1.795335 5.502574 9.373656 24 6 0 1.660190 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083421 6.438394 12.146903 27 6 0 0.720707 6.909108 13.395001 28 6 0 0.549310 8.281625 13.593529 29 6 0 0.744341 9.176110 12.536719 30 6 0 1.106479 8.695386 11.293529 31 6 0 0.173853 8.771803 14.881151 32 1 0 5.052082 8.090971 0.489009 33 1 0 4.635060 5.108504 3.351012 34 1 0 1.258574 6.267412 3.203867 35 1 0 -0.148960 9.934303 1.583837 36 1 0 2.595197 8.894971 6.619388 37 1 0 1.646555 4.628499 9.985832 38 1 0 1.216370 5.374987 12.012075 39 1 0 0.571113 6.221922 14.214382 40 1 0 0.610998 10.236045 12.695247 41 1 0 1.258891 9.376325 10.469658 42 1 0 4.715617 8.544806 5.032926 43 1 0 5.023327 6.850329 5.481707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092173 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154135 4.670014 7 N 6.485190 5.219806 3.473202 4.011160 4.631511 8 N 5.304181 5.311832 3.617960 2.865251 3.618372 9 N 2.598219 7.655189 4.714029 4.189964 4.253677 10 N 9.320897 14.625803 11.546014 11.681501 11.607762 11 C 7.236968 5.126598 4.672524 4.576508 5.108072 12 C 5.570760 5.288711 4.851397 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479172 17 C 6.330101 1.348810 4.079622 4.160378 3.809751 18 C 7.062350 2.369872 3.618818 5.045753 4.812637 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694515 22 C 1.766743 6.670658 4.151783 2.852438 2.983367 23 C 1.677543 8.414815 6.560969 4.408220 4.360303 24 C 2.557208 8.556307 6.030203 4.879667 4.868673 25 C 3.983338 9.783441 7.036878 6.335878 6.299930 26 C 4.663357 10.850042 8.385136 7.272696 7.202948 27 C 6.038856 12.026290 9.400726 8.610457 8.532534 28 C 6.743324 12.238435 9.259363 9.102746 9.041786 29 C 6.300863 11.310128 8.062341 8.381072 8.348376 30 C 4.997409 10.055090 6.859811 7.001899 6.985811 31 C 8.165395 13.547299 10.504461 10.525737 10.456955 32 H 8.269822 5.376450 5.224833 5.589616 6.057152 33 H 5.028005 5.671919 5.465521 2.679736 3.332822 34 H 4.752034 2.554217 4.517358 2.435547 1.977696 35 H 8.057365 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185853 7.625046 5.178570 5.086250 38 H 4.370052 10.876770 8.763092 7.110867 7.027075 39 H 6.720560 12.875799 10.421626 9.388150 9.293736 40 H 7.134582 11.670613 8.200220 9.014036 8.993451 41 H 4.953979 9.391387 5.925820 6.578386 6.593969 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506866 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784113 14.312972 13 C 3.585191 2.425727 1.439029 4.671429 12.095539 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033016 16 C 4.138301 3.715542 3.436151 5.578205 12.897513 17 C 4.757054 4.279708 4.388905 6.619116 13.693684 18 C 5.456948 4.463544 4.867933 6.859407 13.674185 19 C 5.526809 4.016914 4.465652 6.151648 12.901867 20 C 4.936437 3.326759 3.467504 5.038745 12.098829 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455291 7.935655 6.809327 2.298158 7.752018 24 C 8.845346 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273384 10.441008 9.440594 3.704971 4.818494 27 C 12.587592 11.656242 10.704683 4.844014 3.498975 28 C 12.977465 11.827706 10.998584 5.044045 2.586975 29 C 12.119043 10.814824 10.088298 4.204654 3.500518 30 C 10.751226 9.498054 8.739866 2.823618 4.818354 31 C 14.379803 13.175458 12.379172 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603865 14.047839 34 H 3.986477 4.119161 3.586334 5.784295 13.122807 35 H 6.247908 5.345058 5.864300 7.791811 14.362507 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658294 3.329761 7.685712 38 H 11.132370 10.508025 9.416600 4.059977 5.615696 39 H 13.392324 12.562958 11.561323 5.803264 3.480441 40 H 12.605000 11.152433 10.535504 4.841791 3.482103 41 H 10.143378 8.746078 8.096192 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939039 43 H 4.000195 3.234112 2.078038 4.614610 11.875694 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816354 2.384609 18 C 4.846727 5.426299 5.059619 4.341483 2.786106 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279615 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566056 2.556314 3.607070 23 C 8.789601 7.190648 5.612027 4.708107 5.824183 24 C 8.969954 7.610522 5.671266 4.773333 5.745742 25 C 10.326185 9.035967 6.991592 6.140968 7.019847 26 C 11.444783 10.011477 8.102996 7.267984 8.220779 27 C 12.703125 11.331801 9.338392 8.525723 9.415219 28 C 12.949283 11.760144 9.600235 8.809931 9.569659 29 C 11.978221 10.948849 8.688749 7.912516 8.566131 30 C 10.639341 9.578973 7.349561 6.542393 7.238590 31 C 14.318977 13.167667 10.972411 10.203260 10.922436 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281674 3.495587 3.790407 2.785532 2.174619 35 H 5.599719 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519016 5.651596 6.784244 38 H 11.430551 9.852903 8.139624 7.309687 8.353085 39 H 13.576577 12.120252 10.213672 9.408488 10.341503 40 H 12.356094 11.481277 9.143639 8.407655 8.940230 41 H 9.922866 9.026754 6.719896 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676603 4.973370 4.270904 2.989839 22 C 4.494090 5.664219 6.081244 5.487403 4.281286 23 C 6.429535 7.627062 8.221842 7.786361 6.640498 24 C 6.543471 7.632156 7.996574 7.391339 6.289055 25 C 7.848113 8.849342 9.095732 8.427539 7.403944 26 C 8.959157 9.998053 10.338817 9.741043 8.707604 27 C 10.183645 11.160531 11.411599 10.768237 9.791988 28 C 10.425169 11.300911 11.382496 10.643285 9.750254 29 C 9.494057 10.304614 10.271430 9.460021 8.610632 30 C 8.171567 9.038189 9.071773 8.280079 7.361719 31 C 11.783892 12.612340 12.633531 11.873574 11.033578 32 H 4.727992 4.846750 5.039874 5.007647 4.812172 33 H 4.037111 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686816 37 H 7.285801 8.490904 9.164008 8.798384 7.666067 38 H 8.994958 10.102144 10.580230 10.072908 8.995716 39 H 11.058380 12.059901 12.371541 11.771294 10.783238 40 H 9.913317 10.626445 10.454254 9.577044 8.820386 41 H 7.513261 8.310553 8.230681 7.364844 6.487234 42 H 4.061062 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272997 33 H 4.633325 5.291257 6.670200 7.267156 8.716176 34 H 3.878534 4.599701 6.240143 6.583232 7.950677 35 H 6.010101 7.079274 9.170702 8.914646 9.955218 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638570 3.393261 40 H 6.936748 6.178774 5.902658 4.610815 3.394535 41 H 4.465572 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870069 7.065285 43 H 2.813235 3.526819 5.232939 5.433389 6.755125 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425288 13.664635 13.857841 12.840618 11.518280 33 H 9.578644 10.929137 11.474807 10.773129 9.402137 34 H 8.946385 10.225472 10.606847 9.789131 8.447534 35 H 11.194574 12.223409 12.142967 11.015374 9.868595 36 H 6.234874 7.305223 7.293867 6.206408 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260659 9.410585 9.524248 8.513312 7.227980 43 H 7.753540 9.007565 9.373746 8.572758 7.247290 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991979 5.008646 3.572866 0.000000 35 H 13.351935 5.625599 7.021260 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828154 37 H 6.580271 10.666582 7.292626 6.987962 10.097967 38 H 4.566925 12.444690 9.315173 8.853402 11.462967 39 H 2.665387 14.558787 11.651959 11.032049 13.184496 40 H 2.667073 13.164985 11.392958 10.308041 11.141455 41 H 4.583015 10.754246 8.960353 7.902978 9.013945 42 H 10.847427 4.578904 3.826683 4.525829 6.122992 43 H 10.749838 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585781 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530818 6.313310 4.946017 4.292149 0.000000 41 H 4.103900 4.788133 4.288538 4.944314 2.472272 42 H 2.671266 7.020533 8.426208 10.337883 8.855470 43 H 3.372047 6.051963 7.701640 9.822256 9.108617 41 42 43 41 H 0.000000 42 H 6.496032 0.000000 43 H 6.740275 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826055033 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474137427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2010. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1875 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2010. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3314 2647. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001052 -0.000000255 -0.000000647 2 9 -0.000001810 0.000002721 0.000000688 3 9 0.000000840 -0.000000056 0.000000292 4 8 -0.000001564 0.000000076 -0.000000574 5 1 -0.000001708 0.000000663 -0.000000338 6 7 -0.000002462 -0.000000364 -0.000001138 7 7 -0.000000962 -0.000000555 -0.000000679 8 7 -0.000001242 -0.000000685 -0.000000837 9 7 0.000000625 -0.000000155 0.000000114 10 7 0.000003678 -0.000000741 0.000001117 11 6 -0.000001679 -0.000000348 -0.000000836 12 6 -0.000002170 -0.000000595 -0.000001182 13 6 -0.000000674 -0.000000877 -0.000000721 14 6 -0.000000634 -0.000000120 -0.000000409 15 6 -0.000000615 0.000000895 0.000000099 16 6 -0.000001303 0.000001364 0.000000202 17 6 -0.000001099 0.000002121 0.000000596 18 6 -0.000000165 0.000002330 0.000001069 19 6 0.000000403 0.000000731 0.000000898 20 6 0.000000138 0.000001012 0.000000355 21 6 0.000000037 -0.000000103 -0.000000133 22 6 -0.000000090 -0.000000296 -0.000000119 23 6 -0.000000520 -0.000000363 -0.000000295 24 6 0.000000411 -0.000000466 0.000000067 25 6 0.000001113 -0.000000453 0.000000209 26 6 0.000000890 -0.000000600 0.000000091 27 6 0.000001544 -0.000000597 0.000000295 28 6 0.000002432 -0.000000582 0.000000714 29 6 0.000002668 -0.000000525 0.000000877 30 6 0.000002003 -0.000000369 0.000000614 31 6 0.000003198 -0.000000760 0.000000714 32 1 -0.000001664 -0.000000212 -0.000000758 33 1 -0.000002563 -0.000000637 -0.000001336 34 1 -0.000001915 0.000001396 -0.000000033 35 1 -0.000000225 0.000002611 0.000001273 36 1 0.000000693 -0.000000134 0.000000182 37 1 -0.000000838 -0.000000451 -0.000000520 38 1 0.000000214 -0.000000655 -0.000000247 39 1 0.000001393 -0.000000774 0.000000139 40 1 0.000003374 -0.000000450 0.000001091 41 1 0.000002181 -0.000000292 0.000000688 42 1 -0.000000002 -0.000001072 -0.000000548 43 1 -0.000000880 -0.000001380 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001153 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 0.000000055 Search for a local minimum. Step number 142 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 Trust test= 0.00D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.82593698D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65185 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85611 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00001 -0.00001 -0.11288 D20 1.75915 -0.00000 0.00000 -0.00001 -0.00001 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24445 D24 2.93116 0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83855 D26 0.00799 -0.00000 0.00000 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D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10488 D46 -3.02667 -0.00000 0.00000 -0.00001 -0.00001 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 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0.00000 -0.00009 -0.00009 0.06406 D82 -3.07639 -0.00000 0.00000 -0.00008 -0.00008 -3.07647 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.257330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233602 5.343779 7.762176 2 9 0 -0.194430 7.364120 1.412253 3 9 0 2.991342 10.101034 4.849265 4 8 0 2.755419 5.899209 5.089576 5 1 0 1.812221 5.708041 5.018240 6 7 0 4.877953 6.224345 1.533460 7 7 0 4.822009 8.232294 2.564640 8 7 0 4.703357 7.230581 3.463953 9 7 0 1.900439 7.716657 8.766762 10 7 0 -0.131197 9.169932 15.925963 11 6 0 4.927744 7.576531 1.427337 12 6 0 4.727067 6.045551 2.830276 13 6 0 4.437403 7.514131 4.849475 14 6 0 2.941754 7.292270 5.172583 15 6 0 2.057499 8.057046 4.146142 16 6 0 1.276717 7.346021 3.235958 17 6 0 0.554430 8.056546 2.294887 18 6 0 0.537322 9.448197 2.271003 19 6 0 1.343621 10.155219 3.146622 20 6 0 2.095424 9.442807 4.036936 21 6 0 2.587110 7.820919 6.500033 22 6 0 2.230969 7.104865 7.620931 23 6 0 1.795359 5.502573 9.373660 24 6 0 1.660203 6.847935 9.749144 25 6 0 1.278790 7.323853 11.084017 26 6 0 1.083327 6.438388 12.146878 27 6 0 0.720604 6.909104 13.394973 28 6 0 0.549296 8.281630 13.593521 29 6 0 0.744423 9.176120 12.536733 30 6 0 1.106569 8.695394 11.293547 31 6 0 0.173828 8.771810 14.881139 32 1 0 5.052037 8.090993 0.488990 33 1 0 4.635097 5.108522 3.351002 34 1 0 1.258582 6.267391 3.203891 35 1 0 -0.149007 9.934264 1.583869 36 1 0 2.595213 8.894972 6.619389 37 1 0 1.646589 4.628497 9.985836 38 1 0 1.216201 5.374975 12.012034 39 1 0 0.570933 6.221914 14.214335 40 1 0 0.611148 10.236062 12.695277 41 1 0 1.259055 9.376338 10.469694 42 1 0 4.715624 8.544826 5.032914 43 1 0 5.023355 6.850351 5.481691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092153 0.000000 3 F 5.629449 5.427052 0.000000 4 O 2.779134 4.936626 4.215299 0.000000 5 H 2.799899 4.446615 4.551623 0.965017 0.000000 6 N 6.823848 5.200274 5.438987 4.154134 4.670009 7 N 6.485194 5.219807 3.473189 4.011157 4.631504 8 N 5.304190 5.311838 3.617954 2.865251 3.618370 9 N 2.598218 7.655166 4.714033 4.189964 4.253673 10 N 9.320898 14.625756 11.546015 11.681501 11.607755 11 C 7.236972 5.126599 4.672511 4.576505 5.108064 12 C 5.570771 5.288720 4.851392 3.002208 3.660250 13 C 4.248646 5.769825 2.963640 2.344076 3.190928 14 C 3.317241 4.897029 2.827747 1.407916 1.951781 15 C 4.524216 3.609083 2.354641 2.456302 2.517646 16 C 5.040957 2.343182 3.623920 2.777719 2.479167 17 C 6.330085 1.348810 4.079622 4.160378 3.809746 18 C 7.062336 2.369872 3.618818 5.045753 4.812634 19 C 6.726467 3.628204 2.370003 4.886907 4.847672 20 C 5.540626 4.056271 1.376884 3.755094 3.871904 21 C 2.802533 5.816454 2.843830 2.389704 2.694516 22 C 1.766743 6.670641 4.151787 2.852439 2.983365 23 C 1.677544 8.414785 6.560973 4.408221 4.360296 24 C 2.557209 8.556276 6.030208 4.879667 4.868667 25 C 3.983338 9.783405 7.036882 6.335879 6.299924 26 C 4.663359 10.849968 8.385145 7.272696 7.202928 27 C 6.038858 12.026217 9.400734 8.610457 8.532516 28 C 6.743326 12.238392 9.259365 9.102746 9.041780 29 C 6.300864 11.310121 8.062337 8.381074 8.348383 30 C 4.997410 10.055091 6.859808 7.001900 6.985821 31 C 8.165396 13.547254 10.504462 10.525737 10.456949 32 H 8.269824 5.376447 5.224818 5.589612 6.057142 33 H 5.028019 5.671932 5.465520 2.679742 3.332828 34 H 4.752019 2.554217 4.517359 2.435547 1.977688 35 H 8.057348 2.576268 4.533477 6.083366 5.788116 36 H 3.748025 6.102449 2.178267 3.367579 3.651477 37 H 2.408501 9.185821 7.625050 5.178569 5.086242 38 H 4.370054 10.876669 8.763106 7.110868 7.027043 39 H 6.720562 12.875703 10.421636 9.388149 9.293709 40 H 7.134583 11.670631 8.200211 9.014037 8.993466 41 H 4.953980 9.391425 5.925810 6.578388 6.593992 42 H 4.884261 6.213846 2.329949 3.293160 4.059226 43 H 3.905521 6.636985 3.885355 2.490373 3.439628 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963243 6.875155 6.017674 0.000000 10 N 15.521347 14.280699 13.506876 7.582461 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438328 12 C 1.317751 2.204864 1.344026 6.784120 14.312984 13 C 3.585191 2.425727 1.439029 4.671438 12.095552 14 C 4.258233 3.349682 2.454887 3.765974 11.340363 15 C 4.259092 3.189729 2.854644 4.635802 12.033000 16 C 4.138304 3.715540 3.436156 5.578189 12.897484 17 C 4.757056 4.279706 4.388910 6.619096 13.693646 18 C 5.456947 4.463539 4.867936 6.859388 13.674146 19 C 5.526804 4.016905 4.465650 6.151634 12.901839 20 C 4.936432 3.326749 3.467502 5.038737 12.098813 21 C 5.697707 4.544373 3.747638 2.370747 9.902382 22 C 6.696204 5.792293 4.838282 1.340324 8.877944 23 C 8.455299 7.935662 6.809339 2.298158 7.752020 24 C 8.845352 7.970606 6.993628 1.333216 6.837680 25 C 10.265283 9.271432 8.354743 2.431134 5.370337 26 C 11.273404 10.441030 9.440623 3.704973 4.818494 27 C 12.587610 11.656262 10.704710 4.844016 3.498974 28 C 12.977472 11.827710 10.998595 5.044045 2.586974 29 C 12.119038 10.814812 10.088291 4.204651 3.500518 30 C 10.751220 9.498040 8.739857 2.823615 4.818354 31 C 14.379809 13.175462 12.379182 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226647 2.126159 6.603875 14.047856 34 H 3.986483 4.119162 3.586341 5.784279 13.122780 35 H 6.247909 5.345055 5.864304 7.791789 14.362458 36 H 6.181410 4.673195 4.143820 2.546045 9.701610 37 H 9.188641 8.839954 7.658305 3.329762 7.685718 38 H 11.132402 10.508062 9.416646 4.059981 5.615694 39 H 13.392350 12.562988 11.561360 5.803266 3.480441 40 H 12.604985 11.152409 10.535484 4.841787 3.482104 41 H 10.143360 8.746047 8.096165 2.462903 5.634384 42 H 4.202042 2.490255 2.046712 4.748974 11.939052 43 H 4.000194 3.234114 2.078038 4.614626 11.875718 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248744 3.198133 1.546153 0.000000 15 C 3.982600 3.592243 2.540350 1.555754 0.000000 16 C 4.080961 3.709544 3.552694 2.554555 1.394135 17 C 4.484298 4.662794 4.679489 3.816355 2.384609 18 C 4.846722 5.426302 5.059621 4.341483 2.786105 19 C 4.738303 5.332650 4.409824 3.854221 2.431253 20 C 4.279606 4.463511 3.140841 2.575030 1.390575 21 C 5.592007 4.604180 2.498409 1.472198 2.424263 22 C 6.771681 5.504818 3.566064 2.556314 3.607063 23 C 8.789606 7.190661 5.612041 4.708108 5.824173 24 C 8.969958 7.610533 5.671280 4.773334 5.745732 25 C 10.326189 9.035979 6.991606 6.140969 7.019834 26 C 11.444801 10.011505 8.103032 7.267988 8.220757 27 C 12.703141 11.331826 9.338425 8.525727 9.415197 28 C 12.949286 11.760156 9.600248 8.809931 9.569644 29 C 11.978211 10.948846 8.688742 7.912513 8.566126 30 C 10.639329 9.578968 7.349551 6.542390 7.238588 31 C 14.318980 13.167679 10.972424 10.203260 10.922420 32 H 1.077318 3.125869 4.441213 5.198778 4.726856 33 H 3.142801 1.075935 2.841031 3.309732 3.996255 34 H 4.281675 3.495596 3.790411 2.785532 2.174619 35 H 5.599715 6.360168 6.128327 5.423265 3.867539 36 H 5.842636 5.198210 2.903960 2.186777 2.666123 37 H 9.628332 7.918297 6.519028 5.651597 6.784234 38 H 11.430582 9.852945 8.139679 7.309695 8.353057 39 H 13.576601 12.120287 10.213717 9.408493 10.341475 40 H 12.356074 11.481263 9.143617 8.407649 8.940232 41 H 9.922842 9.026735 6.719863 5.935840 6.508867 42 H 3.739355 3.331384 1.083231 2.176010 2.844279 43 H 4.119983 2.786663 1.087952 2.150326 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811414 2.398479 1.384451 0.000000 20 C 2.389218 2.707604 2.355043 1.365795 0.000000 21 C 3.549203 4.676598 4.973365 4.270900 2.989838 22 C 4.494078 5.664205 6.081231 5.487393 4.281281 23 C 6.429515 7.627038 8.221820 7.786345 6.640490 24 C 6.543450 7.632131 7.996550 7.391322 6.289047 25 C 7.848091 8.849313 9.095704 8.427519 7.403933 26 C 8.959112 9.997994 10.338760 9.741005 8.707585 27 C 10.183601 11.160472 11.411541 10.768199 9.791968 28 C 10.425144 11.300877 11.382461 10.643260 9.750240 29 C 9.494052 10.304609 10.271423 9.460014 8.610626 30 C 8.171566 9.038190 9.071772 8.280077 7.361717 31 C 11.783865 12.612303 12.633493 11.873547 11.033563 32 H 4.727987 4.846743 5.039864 5.007633 4.812159 33 H 4.037122 5.143741 6.065554 6.028660 5.070155 34 H 1.079258 2.126780 3.392347 3.889179 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947821 4.854799 4.842462 3.900618 2.686816 37 H 7.285780 8.490879 9.163985 8.798369 7.666059 38 H 8.994898 10.102065 10.580156 10.072860 8.995693 39 H 11.058323 12.059826 12.371467 11.771245 10.783213 40 H 9.913326 10.626458 10.454265 9.577049 8.820385 41 H 7.513283 8.310584 8.230710 7.364862 6.487242 42 H 4.061067 5.005072 5.089444 4.185913 2.943432 43 H 4.396169 5.619779 6.097689 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776152 2.414364 0.000000 24 C 3.516045 2.218351 1.403301 0.000000 25 C 4.792878 3.598273 2.551318 1.467603 0.000000 26 C 6.004965 4.716510 3.012221 2.499928 1.397113 27 C 7.201072 5.971523 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455525 5.537602 4.960286 3.745630 2.413882 30 C 5.092591 4.157183 3.788733 2.470788 1.398102 31 C 8.773314 7.727946 6.606784 5.678730 4.211372 32 H 6.502419 7.732751 9.810363 9.939828 11.272998 33 H 4.633330 5.291267 6.670217 7.267171 8.716192 34 H 3.878529 4.599689 6.240122 6.583211 7.950654 35 H 6.010095 7.079259 9.170676 8.914617 9.955183 36 H 1.080695 2.083325 4.442312 3.854863 4.912666 37 H 4.819435 3.473712 1.077452 2.232065 2.933636 38 H 6.184188 4.827428 2.704205 2.736315 2.159458 39 H 8.132173 6.856260 5.044681 4.638571 3.393261 40 H 6.936741 6.178770 5.902661 4.610815 3.394535 41 H 4.465564 3.770896 4.061399 2.659498 2.142540 42 H 2.684596 3.865854 6.051886 5.870082 7.065299 43 H 2.813239 3.526832 5.232961 5.433411 6.755148 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413045 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425301 13.664646 13.857841 12.840605 11.518266 33 H 9.578676 10.929167 11.474824 10.773131 9.402137 34 H 8.946338 10.225427 10.606821 9.789127 8.447535 35 H 11.194506 12.223338 12.142923 11.015364 9.868593 36 H 6.234880 7.305228 7.293866 6.206402 4.909546 37 H 2.874556 4.204858 5.250221 5.291678 4.305970 38 H 1.080133 2.124073 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866008 3.401500 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260699 9.410622 9.524262 8.513300 7.227965 43 H 7.753596 9.007616 9.373770 8.572752 7.247280 31 32 33 34 35 31 C 0.000000 32 H 15.211652 0.000000 33 H 12.894442 4.154526 0.000000 34 H 11.991952 5.008644 3.572881 0.000000 35 H 13.351888 5.625591 7.021268 4.248733 0.000000 36 H 8.610155 6.653131 5.401915 4.511806 5.828151 37 H 6.580277 10.666585 7.292642 6.987940 10.097940 38 H 4.566924 12.444715 9.315220 8.853338 11.462877 39 H 2.665387 14.558806 11.651999 11.031990 13.184405 40 H 2.667073 13.164963 11.392949 10.308051 11.141468 41 H 4.583014 10.754221 8.960339 7.903002 9.013978 42 H 10.847441 4.578906 3.826682 4.525834 6.122997 43 H 10.749862 5.144616 2.779307 4.438663 7.173344 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585793 2.201804 0.000000 39 H 8.302177 4.645021 2.446182 0.000000 40 H 6.530807 6.313319 4.946017 4.292149 0.000000 41 H 4.103885 4.788141 4.288538 4.944314 2.472272 42 H 2.671264 7.020545 8.426271 10.337934 8.855439 43 H 3.372048 6.051984 7.701723 9.822325 9.108591 41 42 43 41 H 0.000000 42 H 6.495988 0.000000 43 H 6.740232 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355780 0.0584257 0.0556270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0830874398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0478956737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000080 -0.000044 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3109 2951. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1963 732. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001138 -0.000000147 -0.000000446 2 9 -0.000001827 0.000002675 0.000000604 3 9 0.000000910 -0.000000002 0.000000405 4 8 -0.000001503 0.000000101 -0.000000606 5 1 -0.000001730 0.000000658 -0.000000310 6 7 -0.000002433 -0.000000303 -0.000001239 7 7 -0.000000864 -0.000000553 -0.000000610 8 7 -0.000001371 -0.000000806 -0.000001051 9 7 0.000000684 -0.000000371 0.000000095 10 7 0.000003734 -0.000000779 0.000001010 11 6 -0.000001712 -0.000000380 -0.000000852 12 6 -0.000002117 -0.000000511 -0.000000943 13 6 -0.000000700 -0.000000861 -0.000000572 14 6 -0.000000886 -0.000000032 -0.000000180 15 6 -0.000000478 0.000000490 0.000000197 16 6 -0.000001206 0.000001421 0.000000197 17 6 -0.000001126 0.000002066 0.000000670 18 6 -0.000000465 0.000001797 0.000000801 19 6 0.000000370 0.000001965 0.000000812 20 6 0.000000356 0.000000501 0.000000551 21 6 0.000000028 -0.000000238 -0.000000089 22 6 -0.000000012 -0.000000169 -0.000000184 23 6 -0.000000445 -0.000000440 -0.000000525 24 6 0.000000398 -0.000000250 -0.000000035 25 6 0.000001118 -0.000000412 0.000000180 26 6 0.000000920 -0.000000611 0.000000052 27 6 0.000001600 -0.000000706 0.000000266 28 6 0.000002500 -0.000000683 0.000000561 29 6 0.000002660 -0.000000437 0.000000766 30 6 0.000001996 -0.000000451 0.000000523 31 6 0.000003040 -0.000000605 0.000001104 32 1 -0.000001649 -0.000000216 -0.000000778 33 1 -0.000002602 -0.000000651 -0.000001346 34 1 -0.000001944 0.000001455 -0.000000042 35 1 -0.000000231 0.000002686 0.000001231 36 1 0.000000687 -0.000000233 0.000000186 37 1 -0.000000844 -0.000000384 -0.000000550 38 1 0.000000260 -0.000000623 -0.000000229 39 1 0.000001424 -0.000000782 0.000000191 40 1 0.000003328 -0.000000419 0.000001105 41 1 0.000002130 -0.000000305 0.000000713 42 1 -0.000000007 -0.000001087 -0.000000564 43 1 -0.000000850 -0.000001368 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003734 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000060 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= 9.55D-12 DEPred=-2.26D-11 R=-4.23D-01 Trust test=-4.23D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.66930918D-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: 0.46604 0.53396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 -0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 -0.00000 0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 -0.00000 0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 -0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 -0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 -0.00000 -0.00000 -0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 0.00000 2.58098 R31 2.60205 -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 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.124213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233583 5.343779 7.762172 2 9 0 -0.194417 7.364141 1.412232 3 9 0 2.991345 10.101034 4.849269 4 8 0 2.755399 5.899210 5.089573 5 1 0 1.812200 5.708047 5.018235 6 7 0 4.877956 6.224335 1.533468 7 7 0 4.822021 8.232283 2.564649 8 7 0 4.703353 7.230571 3.463960 9 7 0 1.900432 7.716657 8.766761 10 7 0 -0.131178 9.169928 15.925972 11 6 0 4.927759 7.576520 1.427346 12 6 0 4.727059 6.045541 2.830283 13 6 0 4.437394 7.514122 4.849481 14 6 0 2.941742 7.292269 5.172581 15 6 0 2.057497 8.057051 4.146136 16 6 0 1.276718 7.346031 3.235946 17 6 0 0.554440 8.056562 2.294872 18 6 0 0.537339 9.448213 2.270990 19 6 0 1.343636 10.155230 3.146615 20 6 0 2.095430 9.442813 4.036933 21 6 0 2.587097 7.820918 6.500032 22 6 0 2.230956 7.104865 7.620929 23 6 0 1.795346 5.502574 9.373658 24 6 0 1.660196 6.847936 9.749144 25 6 0 1.278789 7.323853 11.084018 26 6 0 1.083377 6.438391 12.146891 27 6 0 0.720659 6.909106 13.394988 28 6 0 0.549304 8.281627 13.593526 29 6 0 0.744380 9.176114 12.536726 30 6 0 1.106522 8.695390 11.293538 31 6 0 0.173842 8.771806 14.881146 32 1 0 5.052064 8.090982 0.489001 33 1 0 4.635077 5.108512 3.351008 34 1 0 1.258578 6.267402 3.203877 35 1 0 -0.148983 9.934285 1.583851 36 1 0 2.595203 8.894971 6.619388 37 1 0 1.646571 4.628498 9.985834 38 1 0 1.216291 5.374981 12.012056 39 1 0 0.571029 6.221918 14.214360 40 1 0 0.611069 10.236053 12.695261 41 1 0 1.258968 9.376331 10.469675 42 1 0 4.715619 8.544816 5.032921 43 1 0 5.023339 6.850339 5.481700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092164 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799901 4.446619 4.551622 0.965017 0.000000 6 N 6.823844 5.200272 5.438992 4.154135 4.670013 7 N 6.485192 5.219807 3.473196 4.011159 4.631509 8 N 5.304185 5.311835 3.617957 2.865251 3.618372 9 N 2.598218 7.655179 4.714031 4.189964 4.253675 10 N 9.320897 14.625783 11.546014 11.681501 11.607758 11 C 7.236970 5.126600 4.672518 4.576507 5.108070 12 C 5.570765 5.288715 4.851395 3.002207 3.660251 13 C 4.248640 5.769823 2.963642 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951780 15 C 4.524220 3.609083 2.354640 2.456302 2.517647 16 C 5.040965 2.343182 3.623920 2.777719 2.479171 17 C 6.330094 1.348810 4.079622 4.160378 3.809749 18 C 7.062344 2.369872 3.618818 5.045753 4.812636 19 C 6.726472 3.628205 2.370003 4.886908 4.847674 20 C 5.540629 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816458 2.843828 2.389704 2.694515 22 C 1.766743 6.670651 4.151785 2.852439 2.983366 23 C 1.677544 8.414802 6.560971 4.408220 4.360299 24 C 2.557209 8.556294 6.030205 4.879667 4.868670 25 C 3.983338 9.783426 7.036880 6.335879 6.299927 26 C 4.663358 10.850009 8.385140 7.272697 7.202938 27 C 6.038857 12.026257 9.400730 8.610457 8.532525 28 C 6.743325 12.238416 9.259364 9.102746 9.041783 29 C 6.300863 11.310126 8.062339 8.381073 8.348379 30 C 4.997409 10.055092 6.859810 7.001900 6.985816 31 C 8.165395 13.547280 10.504461 10.525737 10.456952 32 H 8.269823 5.376451 5.224826 5.589615 6.057149 33 H 5.028011 5.671924 5.465520 2.679738 3.332825 34 H 4.752028 2.554217 4.517359 2.435547 1.977693 35 H 8.057358 2.576268 4.533478 6.083367 5.788118 36 H 3.748025 6.102451 2.178265 3.367579 3.651475 37 H 2.408502 9.185839 7.625048 5.178569 5.086246 38 H 4.370053 10.876724 8.763098 7.110867 7.027060 39 H 6.720561 12.875755 10.421631 9.388150 9.293723 40 H 7.134582 11.670623 8.200215 9.014037 8.993458 41 H 4.953980 9.391407 5.925815 6.578387 6.593980 42 H 4.884256 6.213843 2.329949 3.293160 4.059226 43 H 3.905512 6.636984 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963242 6.875155 6.017670 0.000000 10 N 15.521344 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438327 12 C 1.317751 2.204864 1.344025 6.784116 14.312977 13 C 3.585191 2.425727 1.439029 4.671432 12.095544 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854643 4.635808 12.033009 16 C 4.138303 3.715542 3.436153 5.578199 12.897500 17 C 4.757056 4.279708 4.388907 6.619107 13.693668 18 C 5.456948 4.463543 4.867935 6.859398 13.674168 19 C 5.526807 4.016911 4.465651 6.151642 12.901854 20 C 4.936435 3.326755 3.467503 5.038741 12.098822 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792293 4.838278 1.340324 8.877945 23 C 8.455295 7.935658 6.809332 2.298158 7.752019 24 C 8.845349 7.970603 6.993622 1.333216 6.837680 25 C 10.265279 9.271429 8.354737 2.431134 5.370337 26 C 11.273394 10.441018 9.440607 3.704972 4.818494 27 C 12.587601 11.656251 10.704695 4.844015 3.498975 28 C 12.977468 11.827707 10.998588 5.044045 2.586975 29 C 12.119040 10.814818 10.088295 4.204652 3.500518 30 C 10.751223 9.498047 8.739861 2.823616 4.818354 31 C 14.379805 13.175460 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226648 2.126159 6.603869 14.047847 34 H 3.986480 4.119162 3.586337 5.784289 13.122796 35 H 6.247910 5.345058 5.864302 7.791801 14.362485 36 H 6.181412 4.673198 4.143821 2.546044 9.701611 37 H 9.188637 8.839951 7.658299 3.329761 7.685715 38 H 11.132385 10.508042 9.416621 4.059979 5.615695 39 H 13.392336 12.562972 11.561340 5.803265 3.480441 40 H 12.604993 11.152422 10.535494 4.841789 3.482103 41 H 10.143370 8.746063 8.096179 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000194 3.234113 2.078038 4.614617 11.875705 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982604 3.592242 2.540350 1.555754 0.000000 16 C 4.080963 3.709540 3.552692 2.554555 1.394135 17 C 4.484301 4.662791 4.679487 3.816355 2.384609 18 C 4.846726 5.426301 5.059620 4.341483 2.786105 19 C 4.738309 5.332651 4.409824 3.854221 2.431253 20 C 4.279612 4.463511 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504815 3.566059 2.556314 3.607067 23 C 8.789603 7.190654 5.612033 4.708107 5.824179 24 C 8.969956 7.610527 5.671272 4.773334 5.745738 25 C 10.326187 9.035972 6.991598 6.140969 7.019841 26 C 11.444791 10.011490 8.103012 7.267986 8.220769 27 C 12.703132 11.331812 9.338407 8.525725 9.415209 28 C 12.949284 11.760149 9.600241 8.809931 9.569653 29 C 11.978216 10.948847 8.688745 7.912515 8.566129 30 C 10.639335 9.578970 7.349555 6.542391 7.238590 31 C 14.318978 13.167672 10.972417 10.203260 10.922429 32 H 1.077318 3.125869 4.441213 5.198781 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996252 34 H 4.281675 3.495591 3.790409 2.785532 2.174619 35 H 5.599719 6.360165 6.128326 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666123 37 H 9.628330 7.918291 6.519021 5.651597 6.784240 38 H 11.430566 9.852923 8.139649 7.309691 8.353072 39 H 13.576588 12.120268 10.213693 9.408490 10.341491 40 H 12.356085 11.481270 9.143628 8.407652 8.940232 41 H 9.922855 9.026745 6.719880 5.935844 6.508862 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811415 2.398479 1.384451 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549206 4.676601 4.973368 4.270902 2.989839 22 C 4.494085 5.664214 6.081238 5.487399 4.281284 23 C 6.429527 7.627051 8.221833 7.786354 6.640494 24 C 6.543462 7.632145 7.996563 7.391332 6.289051 25 C 7.848104 8.849330 9.095720 8.427530 7.403939 26 C 8.959137 9.998027 10.338791 9.741026 8.707596 27 C 10.183626 11.160504 11.411573 10.768220 9.791979 28 C 10.425158 11.300897 11.382481 10.643274 9.750248 29 C 9.494055 10.304613 10.271428 9.460018 8.610630 30 C 8.171568 9.038190 9.071774 8.280079 7.361718 31 C 11.783881 12.612324 12.633514 11.873562 11.033572 32 H 4.727991 4.846749 5.039872 5.007642 4.812167 33 H 4.037116 5.143735 6.065550 6.028658 5.070154 34 H 1.079258 2.126780 3.392347 3.889179 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947822 4.854800 4.842463 3.900619 2.686816 37 H 7.285792 8.490893 9.163998 8.798377 7.666063 38 H 8.994931 10.102108 10.580196 10.072885 8.995706 39 H 11.058354 12.059867 12.371507 11.771271 10.783227 40 H 9.913322 10.626452 10.454260 9.577047 8.820386 41 H 7.513273 8.310569 8.230695 7.364853 6.487238 42 H 4.061064 5.005069 5.089441 4.185912 2.943431 43 H 4.396168 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516045 2.218350 1.403301 0.000000 25 C 4.792878 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810362 9.939828 11.272998 33 H 4.633327 5.291261 6.670207 7.267163 8.716183 34 H 3.878532 4.599696 6.240134 6.583223 7.950668 35 H 6.010098 7.079268 9.170690 8.914633 9.955203 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827425 2.704205 2.736314 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051878 5.870074 7.065291 43 H 2.813237 3.526824 5.232949 5.433398 6.755135 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425294 13.664640 13.857841 12.840612 11.518274 33 H 9.578659 10.929150 11.474815 10.773129 9.402136 34 H 8.946364 10.225452 10.606836 9.789130 8.447535 35 H 11.194543 12.223376 12.142947 11.015370 9.868595 36 H 6.234877 7.305226 7.293866 6.206405 4.909550 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260677 9.410601 9.524254 8.513305 7.227972 43 H 7.753565 9.007588 9.373756 8.572754 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894433 4.154526 0.000000 34 H 11.991968 5.008646 3.572873 0.000000 35 H 13.351914 5.625598 7.021264 4.248734 0.000000 36 H 8.610156 6.653136 5.401913 4.511807 5.828153 37 H 6.580274 10.666584 7.292633 6.987953 10.097955 38 H 4.566924 12.444701 9.315194 8.853373 11.462926 39 H 2.665387 14.558796 11.651977 11.032023 13.184454 40 H 2.667073 13.164975 11.392953 10.308047 11.141462 41 H 4.583014 10.754234 8.960346 7.902990 9.013962 42 H 10.847433 4.578905 3.826682 4.525831 6.122994 43 H 10.749848 5.144615 2.779309 4.438662 7.173344 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585787 2.201806 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103893 4.788137 4.288538 4.944314 2.472272 42 H 2.671264 7.020538 8.426237 10.337906 8.855455 43 H 3.372047 6.051972 7.701678 9.822288 9.108603 41 42 43 41 H 0.000000 42 H 6.496010 0.000000 43 H 6.740254 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355783 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827871478 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475953859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000042 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2140 409. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2536 364. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001101 -0.000000227 -0.000000493 2 9 -0.000001825 0.000002691 0.000000640 3 9 0.000000917 0.000000037 0.000000387 4 8 -0.000001588 0.000000086 -0.000000581 5 1 -0.000001690 0.000000648 -0.000000342 6 7 -0.000002457 -0.000000352 -0.000001154 7 7 -0.000000938 -0.000000583 -0.000000648 8 7 -0.000001279 -0.000000707 -0.000000867 9 7 0.000000648 -0.000000347 0.000000105 10 7 0.000003700 -0.000000764 0.000001053 11 6 -0.000001675 -0.000000361 -0.000000848 12 6 -0.000002163 -0.000000553 -0.000001138 13 6 -0.000000663 -0.000000866 -0.000000710 14 6 -0.000000741 -0.000000015 -0.000000247 15 6 -0.000000529 0.000000616 0.000000177 16 6 -0.000001231 0.000001402 0.000000245 17 6 -0.000001143 0.000002007 0.000000600 18 6 -0.000000377 0.000001963 0.000000858 19 6 0.000000385 0.000001755 0.000000838 20 6 0.000000254 0.000000527 0.000000488 21 6 -0.000000005 -0.000000185 -0.000000027 22 6 -0.000000059 -0.000000168 -0.000000160 23 6 -0.000000478 -0.000000373 -0.000000442 24 6 0.000000432 -0.000000306 -0.000000078 25 6 0.000001112 -0.000000457 0.000000211 26 6 0.000000908 -0.000000596 0.000000045 27 6 0.000001572 -0.000000697 0.000000274 28 6 0.000002461 -0.000000626 0.000000640 29 6 0.000002676 -0.000000464 0.000000779 30 6 0.000002007 -0.000000411 0.000000572 31 6 0.000003121 -0.000000667 0.000000954 32 1 -0.000001657 -0.000000212 -0.000000764 33 1 -0.000002573 -0.000000639 -0.000001342 34 1 -0.000001924 0.000001433 -0.000000039 35 1 -0.000000221 0.000002655 0.000001253 36 1 0.000000697 -0.000000235 0.000000170 37 1 -0.000000833 -0.000000400 -0.000000550 38 1 0.000000234 -0.000000629 -0.000000229 39 1 0.000001411 -0.000000773 0.000000169 40 1 0.000003345 -0.000000431 0.000001104 41 1 0.000002151 -0.000000306 0.000000706 42 1 -0.000000000 -0.000001101 -0.000000557 43 1 -0.000000879 -0.000001369 -0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003700 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000029 Search for a local minimum. Step number 144 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -3.09D-11 DEPred=-2.12D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.90606934D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 -0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03512 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 -0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13755 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 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0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 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-3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08789 0.00000 0.00000 0.00000 0.00000 -3.08789 D80 0.05477 0.00000 0.00000 0.00000 0.00000 0.05477 D81 0.06410 0.00000 0.00000 0.00000 0.00000 0.06411 D82 -3.07643 0.00000 0.00000 0.00000 0.00000 -3.07642 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.237720D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233580 5.343780 7.762172 2 9 0 -0.194413 7.364143 1.412225 3 9 0 2.991343 10.101034 4.849271 4 8 0 2.755395 5.899210 5.089573 5 1 0 1.812196 5.708048 5.018233 6 7 0 4.877958 6.224333 1.533470 7 7 0 4.822023 8.232282 2.564651 8 7 0 4.703352 7.230569 3.463962 9 7 0 1.900429 7.716657 8.766761 10 7 0 -0.131174 9.169926 15.925974 11 6 0 4.927762 7.576518 1.427349 12 6 0 4.727058 6.045539 2.830285 13 6 0 4.437391 7.514121 4.849483 14 6 0 2.941738 7.292270 5.172581 15 6 0 2.057496 8.057052 4.146135 16 6 0 1.276719 7.346032 3.235943 17 6 0 0.554443 8.056564 2.294867 18 6 0 0.537342 9.448215 2.270986 19 6 0 1.343637 10.155232 3.146613 20 6 0 2.095429 9.442813 4.036932 21 6 0 2.587093 7.820919 6.500031 22 6 0 2.230953 7.104865 7.620928 23 6 0 1.795344 5.502574 9.373657 24 6 0 1.660195 6.847936 9.749144 25 6 0 1.278789 7.323853 11.084019 26 6 0 1.083384 6.438391 12.146893 27 6 0 0.720667 6.909106 13.394990 28 6 0 0.549306 8.281627 13.593527 29 6 0 0.744376 9.176114 12.536726 30 6 0 1.106517 8.695389 11.293537 31 6 0 0.173846 8.771805 14.881147 32 1 0 5.052070 8.090979 0.489004 33 1 0 4.635073 5.108511 3.351010 34 1 0 1.258578 6.267403 3.203873 35 1 0 -0.148978 9.934287 1.583845 36 1 0 2.595199 8.894972 6.619388 37 1 0 1.646569 4.628499 9.985834 38 1 0 1.216303 5.374982 12.012058 39 1 0 0.571042 6.221918 14.214363 40 1 0 0.611061 10.236052 12.695261 41 1 0 1.258958 9.376330 10.469673 42 1 0 4.715617 8.544815 5.032922 43 1 0 5.023336 6.850339 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799903 4.446620 4.551622 0.965017 0.000000 6 N 6.823843 5.200270 5.438994 4.154135 4.670013 7 N 6.485191 5.219806 3.473199 4.011159 4.631509 8 N 5.304183 5.311833 3.617959 2.865251 3.618372 9 N 2.598218 7.655183 4.714029 4.189964 4.253676 10 N 9.320897 14.625791 11.546013 11.681501 11.607760 11 C 7.236969 5.126598 4.672521 4.576507 5.108070 12 C 5.570763 5.288713 4.851396 3.002206 3.660251 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354640 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479171 17 C 6.330096 1.348810 4.079622 4.160378 3.809750 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670654 4.151783 2.852438 2.983367 23 C 1.677543 8.414807 6.560969 4.408220 4.360301 24 C 2.557209 8.556299 6.030203 4.879667 4.868672 25 C 3.983338 9.783432 7.036878 6.335878 6.299929 26 C 4.663358 10.850017 8.385138 7.272696 7.202941 27 C 6.038857 12.026266 9.400728 8.610457 8.532528 28 C 6.743325 12.238424 9.259363 9.102746 9.041784 29 C 6.300863 11.310131 8.062338 8.381073 8.348380 30 C 4.997409 10.055096 6.859809 7.001899 6.985816 31 C 8.165395 13.547287 10.504460 10.525737 10.456953 32 H 8.269823 5.376450 5.224830 5.589615 6.057150 33 H 5.028008 5.671922 5.465521 2.679737 3.332824 34 H 4.752030 2.554217 4.517359 2.435547 1.977694 35 H 8.057360 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185844 7.625047 5.178569 5.086247 38 H 4.370053 10.876734 8.763096 7.110867 7.027062 39 H 6.720561 12.875765 10.421629 9.388149 9.293725 40 H 7.134582 11.670627 8.200215 9.014037 8.993458 41 H 4.953980 9.391409 5.925814 6.578387 6.593980 42 H 4.884254 6.213842 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258235 3.349685 2.454887 3.765974 11.340363 15 C 4.259094 3.189734 2.854643 4.635809 12.033012 16 C 4.138302 3.715542 3.436152 5.578201 12.897505 17 C 4.757055 4.279708 4.388906 6.619111 13.693674 18 C 5.456949 4.463543 4.867934 6.859402 13.674174 19 C 5.526809 4.016912 4.465652 6.151644 12.901858 20 C 4.936436 3.326757 3.467504 5.038743 12.098824 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838277 1.340324 8.877945 23 C 8.455293 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265278 9.271428 8.354735 2.431134 5.370337 26 C 11.273391 10.441016 9.440604 3.704972 4.818494 27 C 12.587598 11.656249 10.704692 4.844015 3.498975 28 C 12.977467 11.827707 10.998586 5.044045 2.586975 29 C 12.119040 10.814818 10.088294 4.204653 3.500518 30 C 10.751223 9.498048 8.739861 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047844 34 H 3.986479 4.119161 3.586336 5.784292 13.122800 35 H 6.247909 5.345058 5.864301 7.791805 14.362493 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658296 3.329761 7.685714 38 H 11.132382 10.508039 9.416616 4.059978 5.615695 39 H 13.392333 12.562969 11.561336 5.803265 3.480441 40 H 12.604993 11.152423 10.535495 4.841790 3.482103 41 H 10.143371 8.746065 8.096180 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939042 43 H 4.000194 3.234112 2.078038 4.614614 11.875701 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709539 3.552692 2.554554 1.394135 17 C 4.484301 4.662790 4.679487 3.816354 2.384609 18 C 4.846727 5.426300 5.059619 4.341483 2.786106 19 C 4.738311 5.332652 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789602 7.190652 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991595 6.140968 7.019843 26 C 11.444789 10.011487 8.103009 7.267985 8.220772 27 C 12.703130 11.331809 9.338403 8.525724 9.415212 28 C 12.949284 11.760147 9.600238 8.809931 9.569655 29 C 11.978217 10.948846 8.688744 7.912515 8.566131 30 C 10.639336 9.578969 7.349555 6.542391 7.238591 31 C 14.318978 13.167670 10.972415 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281674 3.495589 3.790408 2.785532 2.174619 35 H 5.599719 6.360164 6.128326 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918288 6.519019 5.651596 6.784241 38 H 11.430563 9.852918 8.139644 7.309690 8.353075 39 H 13.576586 12.120264 10.213688 9.408490 10.341493 40 H 12.356086 11.481270 9.143628 8.407652 8.940233 41 H 9.922857 9.026745 6.719881 5.935844 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270903 2.989839 22 C 4.494087 5.664216 6.081240 5.487400 4.281285 23 C 6.429530 7.627055 8.221836 7.786356 6.640495 24 C 6.543465 7.632149 7.996567 7.391334 6.289053 25 C 7.848107 8.849335 9.095724 8.427533 7.403940 26 C 8.959142 9.998033 10.338797 9.741030 8.707598 27 C 10.183631 11.160511 11.411579 10.768224 9.791981 28 C 10.425163 11.300902 11.382487 10.643278 9.750250 29 C 9.494059 10.304617 10.271432 9.460021 8.610631 30 C 8.171570 9.038194 9.071777 8.280081 7.361720 31 C 11.783885 12.612330 12.633520 11.873566 11.033574 32 H 4.727991 4.846749 5.039873 5.007644 4.812169 33 H 4.037114 5.143734 6.065549 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686816 37 H 7.285795 8.490897 9.164001 8.798380 7.666064 38 H 8.994937 10.102115 10.580203 10.072890 8.995708 39 H 11.058360 12.059875 12.371515 11.771276 10.783229 40 H 9.913325 10.626455 10.454263 9.577049 8.820387 41 H 7.513274 8.310570 8.230697 7.364854 6.487239 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810361 9.939827 11.272998 33 H 4.633326 5.291259 6.670204 7.267160 8.716180 34 H 3.878533 4.599699 6.240137 6.583227 7.950672 35 H 6.010099 7.079270 9.170695 8.914638 9.955209 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184182 4.827425 2.704205 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178773 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870072 7.065289 43 H 2.813236 3.526822 5.232945 5.433395 6.755131 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664639 13.857841 12.840613 11.518275 33 H 9.578655 10.929146 11.474812 10.773128 9.402135 34 H 8.946369 10.225458 10.606840 9.789133 8.447538 35 H 11.194551 12.223385 12.142955 11.015376 9.868600 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204855 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260673 9.410597 9.524251 8.513305 7.227972 43 H 7.753559 9.007582 9.373752 8.572752 7.247283 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991972 5.008645 3.572870 0.000000 35 H 13.351922 5.625598 7.021262 4.248734 0.000000 36 H 8.610156 6.653137 5.401913 4.511808 5.828154 37 H 6.580274 10.666583 7.292630 6.987956 10.097960 38 H 4.566924 12.444699 9.315189 8.853379 11.462935 39 H 2.665387 14.558794 11.651972 11.032029 13.184464 40 H 2.667073 13.164977 11.392952 10.308049 11.141466 41 H 4.583015 10.754236 8.960346 7.902992 9.013964 42 H 10.847431 4.578904 3.826683 4.525830 6.122993 43 H 10.749844 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530814 6.313314 4.946017 4.292149 0.000000 41 H 4.103894 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426232 10.337902 8.855455 43 H 3.372047 6.051968 7.701670 9.822281 9.108603 41 42 43 41 H 0.000000 42 H 6.496012 0.000000 43 H 6.740254 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355784 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827370349 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475452735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2870. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2870. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2960 851. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 2 cycles NFock= 2 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 -0.000001044 -0.000000246 -0.000000704 2 9 -0.000001834 0.000002713 0.000000655 3 9 0.000000842 -0.000000039 0.000000287 4 8 -0.000001590 0.000000073 -0.000000572 5 1 -0.000001686 0.000000649 -0.000000331 6 7 -0.000002466 -0.000000382 -0.000001148 7 7 -0.000000952 -0.000000604 -0.000000646 8 7 -0.000001248 -0.000000682 -0.000000871 9 7 0.000000670 -0.000000157 -0.000000014 10 7 0.000003685 -0.000000744 0.000001106 11 6 -0.000001681 -0.000000320 -0.000000832 12 6 -0.000002160 -0.000000568 -0.000001137 13 6 -0.000000682 -0.000000875 -0.000000720 14 6 -0.000000692 0.000000009 -0.000000315 15 6 -0.000000702 0.000000884 -0.000000025 16 6 -0.000001193 0.000001476 0.000000330 17 6 -0.000001069 0.000002036 0.000000647 18 6 -0.000000226 0.000002277 0.000001004 19 6 0.000000430 0.000000943 0.000000906 20 6 0.000000174 0.000000754 0.000000422 21 6 0.000000053 -0.000000139 -0.000000183 22 6 -0.000000081 -0.000000218 -0.000000130 23 6 -0.000000519 -0.000000437 -0.000000292 24 6 0.000000395 -0.000000399 0.000000102 25 6 0.000001101 -0.000000424 0.000000253 26 6 0.000000888 -0.000000611 0.000000128 27 6 0.000001551 -0.000000575 0.000000300 28 6 0.000002431 -0.000000574 0.000000720 29 6 0.000002653 -0.000000544 0.000000888 30 6 0.000001993 -0.000000351 0.000000610 31 6 0.000003198 -0.000000767 0.000000694 32 1 -0.000001660 -0.000000212 -0.000000769 33 1 -0.000002568 -0.000000635 -0.000001345 34 1 -0.000001928 0.000001424 -0.000000049 35 1 -0.000000228 0.000002629 0.000001268 36 1 0.000000696 -0.000000199 0.000000191 37 1 -0.000000852 -0.000000494 -0.000000483 38 1 0.000000232 -0.000000669 -0.000000250 39 1 0.000001409 -0.000000772 0.000000140 40 1 0.000003361 -0.000000455 0.000001086 41 1 0.000002166 -0.000000297 0.000000682 42 1 0.000000001 -0.000001104 -0.000000553 43 1 -0.000000871 -0.000001375 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000046 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 Trust test= 0.00D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.59367949D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85611 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13755 -0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76899 D7 1.31436 -0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 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0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10488 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24377 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08789 -0.00000 0.00000 -0.00002 -0.00002 -3.08791 D80 0.05477 -0.00000 0.00000 -0.00002 -0.00002 0.05475 D81 0.06411 -0.00000 0.00000 -0.00002 -0.00002 0.06409 D82 -3.07642 -0.00000 0.00000 -0.00002 -0.00002 -3.07644 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000018 0.000004 NO Predicted change in Energy=-3.103482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233593 5.343778 7.762174 2 9 0 -0.194431 7.364134 1.412251 3 9 0 2.991351 10.101032 4.849266 4 8 0 2.755411 5.899208 5.089574 5 1 0 1.812212 5.708043 5.018238 6 7 0 4.877953 6.224341 1.533460 7 7 0 4.822016 8.232288 2.564643 8 7 0 4.703356 7.230574 3.463954 9 7 0 1.900439 7.716657 8.766761 10 7 0 -0.131195 9.169931 15.925964 11 6 0 4.927751 7.576526 1.427339 12 6 0 4.727062 6.045545 2.830276 13 6 0 4.437402 7.514124 4.849476 14 6 0 2.941751 7.292268 5.172582 15 6 0 2.057500 8.057049 4.146141 16 6 0 1.276716 7.346027 3.235957 17 6 0 0.554432 8.056556 2.294886 18 6 0 0.537329 9.448207 2.271004 19 6 0 1.343630 10.155225 3.146623 20 6 0 2.095431 9.442810 4.036936 21 6 0 2.587109 7.820917 6.500033 22 6 0 2.230966 7.104864 7.620930 23 6 0 1.795352 5.502573 9.373658 24 6 0 1.660201 6.847936 9.749143 25 6 0 1.278790 7.323853 11.084017 26 6 0 1.083356 6.438391 12.146885 27 6 0 0.720634 6.909106 13.394980 28 6 0 0.549296 8.281629 13.593521 29 6 0 0.744395 9.176117 12.536726 30 6 0 1.106541 8.695392 11.293540 31 6 0 0.173830 8.771809 14.881139 32 1 0 5.052050 8.090988 0.488994 33 1 0 4.635086 5.108516 3.351001 34 1 0 1.258576 6.267398 3.203888 35 1 0 -0.148999 9.934278 1.583869 36 1 0 2.595215 8.894970 6.619390 37 1 0 1.646577 4.628497 9.985834 38 1 0 1.216255 5.374979 12.012047 39 1 0 0.570986 6.221918 14.214348 40 1 0 0.611097 10.236058 12.695264 41 1 0 1.259004 9.376334 10.469681 42 1 0 4.715626 8.544818 5.032916 43 1 0 5.023351 6.850341 5.481692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092154 0.000000 3 F 5.629449 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799899 4.446616 4.551623 0.965017 0.000000 6 N 6.823848 5.200279 5.438987 4.154136 4.670012 7 N 6.485195 5.219812 3.473189 4.011159 4.631507 8 N 5.304189 5.311839 3.617953 2.865251 3.618372 9 N 2.598218 7.655166 4.714032 4.189964 4.253673 10 N 9.320898 14.625757 11.546015 11.681501 11.607755 11 C 7.236973 5.126606 4.672511 4.576507 5.108068 12 C 5.570770 5.288721 4.851391 3.002208 3.660251 13 C 4.248644 5.769826 2.963640 2.344075 3.190929 14 C 3.317241 4.897029 2.827746 1.407916 1.951781 15 C 4.524217 3.609083 2.354640 2.456302 2.517647 16 C 5.040958 2.343182 3.623920 2.777719 2.479168 17 C 6.330086 1.348810 4.079622 4.160378 3.809747 18 C 7.062337 2.369872 3.618818 5.045753 4.812635 19 C 6.726467 3.628205 2.370003 4.886907 4.847673 20 C 5.540627 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816454 2.843829 2.389704 2.694516 22 C 1.766743 6.670642 4.151786 2.852439 2.983364 23 C 1.677544 8.414787 6.560973 4.408221 4.360296 24 C 2.557209 8.556278 6.030207 4.879667 4.868668 25 C 3.983338 9.783407 7.036882 6.335879 6.299924 26 C 4.663358 10.849982 8.385143 7.272697 7.202933 27 C 6.038858 12.026229 9.400732 8.610457 8.532520 28 C 6.743325 12.238393 9.259366 9.102746 9.041779 29 C 6.300864 11.310111 8.062340 8.381073 8.348379 30 C 4.997410 10.055080 6.859810 7.001900 6.985816 31 C 8.165396 13.547255 10.504463 10.525737 10.456948 32 H 8.269825 5.376456 5.224819 5.589614 6.057147 33 H 5.028018 5.671930 5.465518 2.679741 3.332826 34 H 4.752020 2.554217 4.517358 2.435547 1.977690 35 H 8.057349 2.576268 4.533478 6.083366 5.788117 36 H 3.748025 6.102449 2.178267 3.367579 3.651476 37 H 2.408502 9.185823 7.625050 5.178570 5.086243 38 H 4.370054 10.876692 8.763102 7.110868 7.027051 39 H 6.720561 12.875722 10.421634 9.388150 9.293715 40 H 7.134583 11.670613 8.200215 9.014037 8.993459 41 H 4.953980 9.391403 5.925814 6.578387 6.593983 42 H 4.884259 6.213847 2.329948 3.293160 4.059226 43 H 3.905519 6.636985 3.885354 2.490373 3.439628 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963243 6.875155 6.017673 0.000000 10 N 15.521348 14.280699 13.506875 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438328 12 C 1.317751 2.204863 1.344025 6.784119 14.312984 13 C 3.585191 2.425727 1.439029 4.671436 12.095551 14 C 4.258234 3.349683 2.454887 3.765974 11.340363 15 C 4.259093 3.189732 2.854644 4.635803 12.033001 16 C 4.138307 3.715545 3.436157 5.578189 12.897485 17 C 4.757060 4.279711 4.388911 6.619096 13.693647 18 C 5.456950 4.463544 4.867937 6.859388 13.674147 19 C 5.526806 4.016909 4.465651 6.151634 12.901839 20 C 4.936433 3.326752 3.467502 5.038737 12.098814 21 C 5.697708 4.544373 3.747637 2.370747 9.902383 22 C 6.696204 5.792293 4.838281 1.340324 8.877945 23 C 8.455299 7.935662 6.809338 2.298158 7.752019 24 C 8.845352 7.970606 6.993627 1.333216 6.837680 25 C 10.265283 9.271431 8.354742 2.431135 5.370336 26 C 11.273401 10.441025 9.440617 3.704973 4.818494 27 C 12.587607 11.656258 10.704704 4.844015 3.498974 28 C 12.977472 11.827710 10.998594 5.044045 2.586974 29 C 12.119041 10.814816 10.088296 4.204652 3.500518 30 C 10.751223 9.498045 8.739862 2.823616 4.818353 31 C 14.379809 13.175462 12.379181 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319626 33 H 2.146510 3.226647 2.126159 6.603874 14.047855 34 H 3.986486 4.119166 3.586342 5.784280 13.122780 35 H 6.247913 5.345060 5.864305 7.791789 14.362458 36 H 6.181410 4.673196 4.143820 2.546044 9.701610 37 H 9.188642 8.839955 7.658305 3.329762 7.685716 38 H 11.132395 10.508052 9.416634 4.059980 5.615695 39 H 13.392345 12.562980 11.561351 5.803266 3.480441 40 H 12.604991 11.152417 10.535492 4.841789 3.482103 41 H 10.143367 8.746057 8.096175 2.462905 5.634384 42 H 4.202042 2.490254 2.046712 4.748971 11.939051 43 H 4.000194 3.234113 2.078038 4.614624 11.875717 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982603 3.592243 2.540350 1.555754 0.000000 16 C 4.080966 3.709545 3.552694 2.554555 1.394135 17 C 4.484305 4.662795 4.679490 3.816355 2.384609 18 C 4.846728 5.426303 5.059622 4.341483 2.786105 19 C 4.738307 5.332651 4.409824 3.854221 2.431253 20 C 4.279608 4.463510 3.140841 2.575030 1.390575 21 C 5.592008 4.604179 2.498408 1.472198 2.424263 22 C 6.771682 5.504818 3.566063 2.556314 3.607063 23 C 8.789607 7.190661 5.612039 4.708108 5.824174 24 C 8.969958 7.610532 5.671278 4.773334 5.745732 25 C 10.326189 9.035978 6.991604 6.140969 7.019835 26 C 11.444797 10.011500 8.103024 7.267987 8.220761 27 C 12.703137 11.331821 9.338417 8.525726 9.415201 28 C 12.949286 11.760155 9.600247 8.809931 9.569645 29 C 11.978215 10.948849 8.688747 7.912514 8.566124 30 C 10.639334 9.578972 7.349557 6.542391 7.238585 31 C 14.318980 13.167678 10.972423 10.203260 10.922421 32 H 1.077318 3.125869 4.441213 5.198780 4.726860 33 H 3.142801 1.075935 2.841031 3.309731 3.996254 34 H 4.281680 3.495598 3.790411 2.785533 2.174619 35 H 5.599722 6.360169 6.128328 5.423265 3.867539 36 H 5.842637 5.198209 2.903959 2.186777 2.666122 37 H 9.628334 7.918297 6.519027 5.651597 6.784235 38 H 11.430574 9.852936 8.139664 7.309693 8.353063 39 H 13.576596 12.120280 10.213706 9.408491 10.341481 40 H 12.356081 11.481270 9.143627 8.407651 8.940228 41 H 9.922850 9.026743 6.719876 5.935842 6.508860 42 H 3.739354 3.331384 1.083231 2.176010 2.844279 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811415 2.398479 1.384451 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549203 4.676597 4.973365 4.270900 2.989837 22 C 4.494079 5.664206 6.081231 5.487394 4.281281 23 C 6.429517 7.627039 8.221822 7.786346 6.640490 24 C 6.543452 7.632132 7.996551 7.391323 6.289047 25 C 7.848092 8.849314 9.095705 8.427520 7.403933 26 C 8.959120 9.998005 10.338770 9.741012 8.707588 27 C 10.183608 11.160481 11.411550 10.768204 9.791971 28 C 10.425144 11.300878 11.382462 10.643261 9.750240 29 C 9.494046 10.304600 10.271415 9.460009 8.610624 30 C 8.171560 9.038180 9.071763 8.280071 7.361714 31 C 11.783866 12.612304 12.633494 11.873548 11.033564 32 H 4.727993 4.846752 5.039872 5.007639 4.812163 33 H 4.037120 5.143740 6.065553 6.028659 5.070154 34 H 1.079258 2.126780 3.392347 3.889179 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947820 4.854798 4.842461 3.900617 2.686816 37 H 7.285782 8.490881 9.163986 8.798370 7.666059 38 H 8.994912 10.102083 10.580172 10.072870 8.995698 39 H 11.058334 12.059840 12.371481 11.771254 10.783218 40 H 9.913315 10.626443 10.454250 9.577039 8.820382 41 H 7.513270 8.310565 8.230691 7.364849 6.487236 42 H 4.061067 5.005072 5.089444 4.185913 2.943432 43 H 4.396169 5.619780 6.097690 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776152 2.414364 0.000000 24 C 3.516045 2.218351 1.403301 0.000000 25 C 4.792878 3.598273 2.551318 1.467603 0.000000 26 C 6.004964 4.716510 3.012221 2.499928 1.397114 27 C 7.201071 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455527 5.537602 4.960286 3.745630 2.413882 30 C 5.092592 4.157184 3.788733 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502420 7.732753 9.810364 9.939829 11.272999 33 H 4.633329 5.291266 6.670216 7.267170 8.716191 34 H 3.878529 4.599690 6.240124 6.583213 7.950656 35 H 6.010095 7.079259 9.170677 8.914618 9.955184 36 H 1.080695 2.083324 4.442312 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933635 38 H 6.184185 4.827427 2.704205 2.736315 2.159458 39 H 8.132171 6.856260 5.044681 4.638571 3.393261 40 H 6.936744 6.178772 5.902660 4.610815 3.394535 41 H 4.465567 3.770898 4.061398 2.659498 2.142540 42 H 2.684595 3.865853 6.051884 5.870080 7.065297 43 H 2.813239 3.526830 5.232959 5.433408 6.755146 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425298 13.664644 13.857842 12.840609 11.518271 33 H 9.578671 10.929162 11.474823 10.773134 9.402140 34 H 8.946347 10.225435 10.606822 9.789121 8.447528 35 H 11.194517 12.223349 12.142924 11.015354 9.868582 36 H 6.234878 7.305227 7.293866 6.206404 4.909548 37 H 2.874556 4.204857 5.250219 5.291675 4.305968 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866008 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260688 9.410613 9.524260 8.513306 7.227972 43 H 7.753584 9.007605 9.373768 8.572760 7.247288 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894441 4.154526 0.000000 34 H 11.991953 5.008650 3.572880 0.000000 35 H 13.351889 5.625600 7.021267 4.248733 0.000000 36 H 8.610156 6.653133 5.401914 4.511805 5.828150 37 H 6.580275 10.666587 7.292642 6.987942 10.097941 38 H 4.566924 12.444709 9.315209 8.853353 11.462897 39 H 2.665387 14.558802 11.651991 11.032002 13.184422 40 H 2.667073 13.164969 11.392955 10.308041 11.141450 41 H 4.583014 10.754228 8.960346 7.902988 9.013956 42 H 10.847439 4.578905 3.826682 4.525835 6.122997 43 H 10.749861 5.144615 2.779307 4.438664 7.173345 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585789 2.201806 0.000000 39 H 8.302175 4.645020 2.446183 0.000000 40 H 6.530811 6.313316 4.946017 4.292149 0.000000 41 H 4.103890 4.788138 4.288538 4.944314 2.472272 42 H 2.671263 7.020543 8.426253 10.337921 8.855452 43 H 3.372047 6.051983 7.701701 9.822309 9.108605 41 42 43 41 H 0.000000 42 H 6.496004 0.000000 43 H 6.740251 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355779 0.0584257 0.0556270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0829842695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0477925082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000024 -0.000013 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3099 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1370. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2439 2414. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001132 -0.000000228 -0.000000395 2 9 -0.000001778 0.000002714 0.000000695 3 9 0.000000916 0.000000015 0.000000408 4 8 -0.000001507 0.000000045 -0.000000607 5 1 -0.000001731 0.000000678 -0.000000333 6 7 -0.000002432 -0.000000338 -0.000001174 7 7 -0.000000917 -0.000000526 -0.000000664 8 7 -0.000001305 -0.000000749 -0.000000898 9 7 0.000000632 -0.000000419 0.000000241 10 7 0.000003718 -0.000000771 0.000001039 11 6 -0.000001687 -0.000000374 -0.000000864 12 6 -0.000002179 -0.000000568 -0.000001108 13 6 -0.000000662 -0.000000881 -0.000000677 14 6 -0.000000757 -0.000000105 -0.000000260 15 6 -0.000000398 0.000000504 0.000000320 16 6 -0.000001370 0.000001308 0.000000041 17 6 -0.000001182 0.000002122 0.000000550 18 6 -0.000000390 0.000001844 0.000000873 19 6 0.000000329 0.000001771 0.000000791 20 6 0.000000311 0.000000770 0.000000493 21 6 -0.000000010 -0.000000202 0.000000007 22 6 -0.000000067 -0.000000192 -0.000000124 23 6 -0.000000480 -0.000000300 -0.000000475 24 6 0.000000439 -0.000000339 -0.000000133 25 6 0.000001130 -0.000000488 0.000000145 26 6 0.000000932 -0.000000591 0.000000000 27 6 0.000001597 -0.000000763 0.000000253 28 6 0.000002486 -0.000000658 0.000000580 29 6 0.000002673 -0.000000410 0.000000730 30 6 0.000001996 -0.000000447 0.000000547 31 6 0.000003062 -0.000000609 0.000001098 32 1 -0.000001655 -0.000000217 -0.000000759 33 1 -0.000002582 -0.000000644 -0.000001337 34 1 -0.000001920 0.000001401 -0.000000025 35 1 -0.000000199 0.000002657 0.000001257 36 1 0.000000688 -0.000000159 0.000000171 37 1 -0.000000814 -0.000000324 -0.000000607 38 1 0.000000239 -0.000000599 -0.000000218 39 1 0.000001415 -0.000000777 0.000000188 40 1 0.000003337 -0.000000420 0.000001110 41 1 0.000002144 -0.000000303 0.000000714 42 1 -0.000000005 -0.000001057 -0.000000550 43 1 -0.000000886 -0.000001374 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003718 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000051 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= 9.32D-11 DEPred=-3.10D-12 R=-3.00D+01 Trust test=-3.00D+01 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.43120006D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85611 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03512 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75915 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24445 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83855 -0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89057 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94720 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 -0.00001 -0.00001 1.95888 D42 -1.09595 -0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00001 -0.00001 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00001 -0.00001 1.01783 D45 0.10488 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00001 0.00001 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00001 0.00001 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00001 -0.00001 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11472 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08791 0.00000 0.00000 0.00005 0.00005 -3.08786 D80 0.05475 0.00000 0.00000 0.00005 0.00005 0.05480 D81 0.06409 0.00000 0.00000 0.00005 0.00005 0.06414 D82 -3.07644 0.00000 0.00000 0.00005 0.00005 -3.07639 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-9.650616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233568 5.343779 7.762170 2 9 0 -0.194406 7.364156 1.412213 3 9 0 2.991345 10.101033 4.849274 4 8 0 2.755384 5.899210 5.089570 5 1 0 1.812184 5.708051 5.018231 6 7 0 4.877959 6.224327 1.533475 7 7 0 4.822030 8.232275 2.564656 8 7 0 4.703350 7.230563 3.463966 9 7 0 1.900425 7.716658 8.766761 10 7 0 -0.131162 9.169924 15.925979 11 6 0 4.927771 7.576511 1.427354 12 6 0 4.727053 6.045533 2.830289 13 6 0 4.437386 7.514116 4.849487 14 6 0 2.941731 7.292269 5.172580 15 6 0 2.057495 8.057055 4.146132 16 6 0 1.276719 7.346039 3.235936 17 6 0 0.554449 8.056574 2.294859 18 6 0 0.537353 9.448225 2.270979 19 6 0 1.343646 10.155238 3.146609 20 6 0 2.095433 9.442817 4.036930 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230945 7.104865 7.620927 23 6 0 1.795336 5.502574 9.373656 24 6 0 1.660190 6.847937 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083414 6.438393 12.146901 27 6 0 0.720701 6.909107 13.394999 28 6 0 0.549311 8.281625 13.593530 29 6 0 0.744349 9.176110 12.536721 30 6 0 1.106487 8.695386 11.293532 31 6 0 0.173854 8.771803 14.881152 32 1 0 5.052085 8.090973 0.489010 33 1 0 4.635061 5.108505 3.351013 34 1 0 1.258575 6.267410 3.203865 35 1 0 -0.148963 9.934299 1.583835 36 1 0 2.595194 8.894971 6.619388 37 1 0 1.646558 4.628499 9.985832 38 1 0 1.216358 5.374986 12.012071 39 1 0 0.571101 6.221921 14.214379 40 1 0 0.611012 10.236047 12.695251 41 1 0 1.258904 9.376326 10.469662 42 1 0 4.715614 8.544809 5.032927 43 1 0 5.023327 6.850331 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799904 4.446622 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438997 4.154136 4.670015 7 N 6.485190 5.219807 3.473203 4.011160 4.631512 8 N 5.304181 5.311831 3.617960 2.865251 3.618373 9 N 2.598218 7.655191 4.714028 4.189964 4.253677 10 N 9.320897 14.625806 11.546013 11.681501 11.607762 11 C 7.236968 5.126599 4.672525 4.576509 5.108074 12 C 5.570760 5.288711 4.851398 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951780 15 C 4.524224 3.609083 2.354641 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479173 17 C 6.330102 1.348810 4.079622 4.160378 3.809752 18 C 7.062351 2.369872 3.618818 5.045753 4.812638 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843826 2.389704 2.694515 22 C 1.766743 6.670659 4.151783 2.852439 2.983367 23 C 1.677543 8.414817 6.560968 4.408220 4.360302 24 C 2.557208 8.556309 6.030202 4.879667 4.868673 25 C 3.983338 9.783443 7.036877 6.335879 6.299930 26 C 4.663357 10.850041 8.385136 7.272697 7.202947 27 C 6.038856 12.026290 9.400726 8.610457 8.532533 28 C 6.743324 12.238437 9.259362 9.102746 9.041786 29 C 6.300863 11.310133 8.062340 8.381073 8.348377 30 C 4.997409 10.055096 6.859810 7.001899 6.985813 31 C 8.165395 13.547302 10.504460 10.525737 10.456955 32 H 8.269823 5.376452 5.224834 5.589617 6.057154 33 H 5.028004 5.671918 5.465521 2.679735 3.332822 34 H 4.752036 2.554217 4.517359 2.435547 1.977697 35 H 8.057366 2.576268 4.533478 6.083367 5.788121 36 H 3.748025 6.102453 2.178262 3.367579 3.651475 37 H 2.408502 9.185854 7.625046 5.178570 5.086249 38 H 4.370052 10.876767 8.763092 7.110867 7.027073 39 H 6.720560 12.875797 10.421626 9.388150 9.293734 40 H 7.134582 11.670621 8.200218 9.014037 8.993453 41 H 4.953980 9.391396 5.925818 6.578386 6.593971 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340363 15 C 4.259094 3.189736 2.854643 4.635812 12.033017 16 C 4.138301 3.715542 3.436150 5.578207 12.897515 17 C 4.757055 4.279709 4.388905 6.619117 13.693687 18 C 5.456949 4.463545 4.867933 6.859408 13.674187 19 C 5.526810 4.016915 4.465652 6.151649 12.901868 20 C 4.936438 3.326760 3.467504 5.038745 12.098830 21 C 5.697708 4.544376 3.747636 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455291 7.935655 6.809327 2.298158 7.752018 24 C 8.845346 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431134 5.370336 26 C 11.273385 10.441009 9.440594 3.704971 4.818494 27 C 12.587593 11.656243 10.704683 4.844015 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119042 10.814822 10.088296 4.204653 3.500518 30 C 10.751225 9.498052 8.739864 2.823618 4.818354 31 C 14.379802 13.175457 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047839 34 H 3.986477 4.119161 3.586334 5.784297 13.122810 35 H 6.247910 5.345059 5.864301 7.791813 14.362509 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658293 3.329761 7.685712 38 H 11.132372 10.508027 9.416602 4.059977 5.615696 39 H 13.392325 12.562959 11.561324 5.803264 3.480441 40 H 12.604998 11.152431 10.535501 4.841791 3.482103 41 H 10.143377 8.746075 8.096189 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000194 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554555 1.394135 17 C 4.484302 4.662788 4.679486 3.816355 2.384609 18 C 4.846729 5.426299 5.059619 4.341483 2.786106 19 C 4.738314 5.332652 4.409824 3.854222 2.431254 20 C 4.279617 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498406 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789601 7.190648 5.612026 4.708107 5.824184 24 C 8.969954 7.610522 5.671265 4.773333 5.745743 25 C 10.326185 9.035967 6.991591 6.140968 7.019847 26 C 11.444784 10.011478 8.102997 7.267984 8.220779 27 C 12.703125 11.331801 9.338392 8.525724 9.415220 28 C 12.949283 11.760144 9.600234 8.809931 9.569660 29 C 11.978220 10.948847 8.688747 7.912516 8.566133 30 C 10.639339 9.578971 7.349558 6.542393 7.238592 31 C 14.318977 13.167667 10.972410 10.203260 10.922437 32 H 1.077318 3.125869 4.441214 5.198784 4.726866 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281674 3.495586 3.790407 2.785532 2.174619 35 H 5.599721 6.360163 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903960 2.186777 2.666124 37 H 9.628327 7.918285 6.519015 5.651596 6.784244 38 H 11.430553 9.852905 8.139627 7.309687 8.353084 39 H 13.576578 12.120253 10.213674 9.408488 10.341503 40 H 12.356093 11.481274 9.143635 8.407654 8.940233 41 H 9.922864 9.026752 6.719892 5.935846 6.508860 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494092 5.664221 6.081245 5.487403 4.281287 23 C 6.429536 7.627063 8.221843 7.786361 6.640498 24 C 6.543472 7.632158 7.996575 7.391339 6.289056 25 C 7.848115 8.849344 9.095733 8.427540 7.403944 26 C 8.959157 9.998052 10.338816 9.741042 8.707604 27 C 10.183646 11.160531 11.411598 10.768237 9.791988 28 C 10.425171 11.300914 11.382498 10.643286 9.750254 29 C 9.494060 10.304619 10.271434 9.460023 8.610633 30 C 8.171571 9.038194 9.071777 8.280082 7.361721 31 C 11.783894 12.612342 12.633532 11.873575 11.033579 32 H 4.727993 4.846752 5.039876 5.007649 4.812173 33 H 4.037110 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842464 3.900620 2.686817 37 H 7.285802 8.490905 9.164009 8.798385 7.666067 38 H 8.994957 10.102141 10.580227 10.072906 8.995715 39 H 11.058379 12.059900 12.371539 11.771292 10.783238 40 H 9.913322 10.626451 10.454259 9.577047 8.820388 41 H 7.513267 8.310560 8.230687 7.364848 6.487237 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716508 3.012221 2.499927 1.397114 27 C 7.201069 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272998 33 H 4.633324 5.291256 6.670199 7.267155 8.716176 34 H 3.878535 4.599703 6.240144 6.583234 7.950679 35 H 6.010101 7.079275 9.170703 8.914647 9.955220 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184180 4.827423 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638570 3.393261 40 H 6.936748 6.178773 5.902658 4.610815 3.394535 41 H 4.465572 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865846 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232938 5.433388 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425289 13.664636 13.857841 12.840617 11.518279 33 H 9.578645 10.929137 11.474807 10.773127 9.402135 34 H 8.946385 10.225473 10.606849 9.789135 8.447538 35 H 11.194573 12.223408 12.142968 11.015378 9.868600 36 H 6.234874 7.305224 7.293866 6.206408 4.909552 37 H 2.874555 4.204855 5.250215 5.291671 4.305964 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260660 9.410585 9.524247 8.513308 7.227977 43 H 7.753541 9.007565 9.373744 8.572754 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008646 3.572865 0.000000 35 H 13.351937 5.625602 7.021260 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511809 5.828155 37 H 6.580272 10.666583 7.292625 6.987964 10.097968 38 H 4.566925 12.444691 9.315174 8.853400 11.462964 39 H 2.665387 14.558789 11.651960 11.032048 13.184493 40 H 2.667073 13.164984 11.392955 10.308046 11.141462 41 H 4.583015 10.754244 8.960351 7.902984 9.013952 42 H 10.847426 4.578904 3.826683 4.525829 6.122992 43 H 10.749836 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585782 2.201808 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530817 6.313311 4.946017 4.292149 0.000000 41 H 4.103898 4.788134 4.288538 4.944314 2.472272 42 H 2.671265 7.020532 8.426211 10.337885 8.855465 43 H 3.372047 6.051962 7.701643 9.822258 9.108611 41 42 43 41 H 0.000000 42 H 6.496026 0.000000 43 H 6.740268 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825427412 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473509821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2867 2040. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001072 -0.000000306 -0.000000557 2 9 -0.000001797 0.000002730 0.000000684 3 9 0.000000879 0.000000026 0.000000334 4 8 -0.000001636 0.000000092 -0.000000555 5 1 -0.000001680 0.000000648 -0.000000363 6 7 -0.000002484 -0.000000359 -0.000001072 7 7 -0.000000967 -0.000000542 -0.000000712 8 7 -0.000001218 -0.000000656 -0.000000724 9 7 0.000000606 -0.000000307 0.000000138 10 7 0.000003677 -0.000000751 0.000001088 11 6 -0.000001659 -0.000000381 -0.000000829 12 6 -0.000002180 -0.000000627 -0.000001305 13 6 -0.000000650 -0.000000864 -0.000000783 14 6 -0.000000633 -0.000000092 -0.000000344 15 6 -0.000000584 0.000000768 0.000000138 16 6 -0.000001277 0.000001406 0.000000244 17 6 -0.000001162 0.000001969 0.000000575 18 6 -0.000000282 0.000002074 0.000000921 19 6 0.000000401 0.000001462 0.000000869 20 6 0.000000206 0.000000637 0.000000461 21 6 -0.000000014 -0.000000129 -0.000000003 22 6 -0.000000084 -0.000000177 -0.000000134 23 6 -0.000000511 -0.000000301 -0.000000338 24 6 0.000000458 -0.000000378 -0.000000086 25 6 0.000001114 -0.000000494 0.000000234 26 6 0.000000913 -0.000000548 0.000000020 27 6 0.000001574 -0.000000703 0.000000273 28 6 0.000002433 -0.000000584 0.000000686 29 6 0.000002675 -0.000000478 0.000000779 30 6 0.000002007 -0.000000415 0.000000610 31 6 0.000003175 -0.000000708 0.000000854 32 1 -0.000001662 -0.000000206 -0.000000749 33 1 -0.000002554 -0.000000631 -0.000001334 34 1 -0.000001906 0.000001416 -0.000000028 35 1 -0.000000223 0.000002641 0.000001262 36 1 0.000000699 -0.000000202 0.000000157 37 1 -0.000000830 -0.000000420 -0.000000552 38 1 0.000000218 -0.000000641 -0.000000227 39 1 0.000001406 -0.000000765 0.000000163 40 1 0.000003348 -0.000000440 0.000001105 41 1 0.000002156 -0.000000301 0.000000699 42 1 0.000000008 -0.000001082 -0.000000552 43 1 -0.000000889 -0.000001379 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003677 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000020 Search for a local minimum. Step number 147 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -9.19D-11 DEPred=-9.65D-12 R= 9.52D+00 Trust test= 9.52D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.98613317D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00000 -0.00000 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08786 -0.00000 0.00000 -0.00002 -0.00002 -3.08788 D80 0.05480 -0.00000 0.00000 -0.00002 -0.00002 0.05478 D81 0.06414 -0.00000 0.00000 -0.00002 -0.00002 0.06411 D82 -3.07639 -0.00000 0.00000 -0.00002 -0.00002 -3.07641 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.690668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233578 5.343780 7.762171 2 9 0 -0.194413 7.364146 1.412226 3 9 0 2.991345 10.101034 4.849271 4 8 0 2.755394 5.899210 5.089573 5 1 0 1.812195 5.708049 5.018233 6 7 0 4.877956 6.224331 1.533470 7 7 0 4.822023 8.232280 2.564651 8 7 0 4.703352 7.230568 3.463962 9 7 0 1.900429 7.716658 8.766761 10 7 0 -0.131174 9.169926 15.925974 11 6 0 4.927761 7.576516 1.427349 12 6 0 4.727056 6.045537 2.830285 13 6 0 4.437392 7.514120 4.849483 14 6 0 2.941739 7.292270 5.172581 15 6 0 2.057497 8.057053 4.146135 16 6 0 1.276719 7.346034 3.235943 17 6 0 0.554444 8.056566 2.294868 18 6 0 0.537345 9.448217 2.270986 19 6 0 1.343640 10.155234 3.146613 20 6 0 2.095431 9.442814 4.036932 21 6 0 2.587094 7.820919 6.500032 22 6 0 2.230953 7.104865 7.620928 23 6 0 1.795343 5.502574 9.373657 24 6 0 1.660194 6.847937 9.749144 25 6 0 1.278789 7.323853 11.084019 26 6 0 1.083391 6.438392 12.146894 27 6 0 0.720674 6.909106 13.394992 28 6 0 0.549306 8.281626 13.593527 29 6 0 0.744368 9.176113 12.536724 30 6 0 1.106509 8.695388 11.293536 31 6 0 0.173846 8.771805 14.881148 32 1 0 5.052069 8.090977 0.489003 33 1 0 4.635072 5.108509 3.351011 34 1 0 1.258577 6.267405 3.203874 35 1 0 -0.148975 9.934290 1.583845 36 1 0 2.595201 8.894972 6.619388 37 1 0 1.646567 4.628499 9.985833 38 1 0 1.216315 5.374983 12.012061 39 1 0 0.571055 6.221919 14.214366 40 1 0 0.611048 10.236051 12.695258 41 1 0 1.258945 9.376329 10.469670 42 1 0 4.715618 8.544813 5.032922 43 1 0 5.023336 6.850337 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200270 5.438995 4.154135 4.670011 7 N 6.485191 5.219805 3.473199 4.011159 4.631508 8 N 5.304183 5.311833 3.617959 2.865251 3.618371 9 N 2.598218 7.655183 4.714030 4.189964 4.253676 10 N 9.320897 14.625790 11.546014 11.681501 11.607760 11 C 7.236969 5.126597 4.672521 4.576507 5.108069 12 C 5.570763 5.288713 4.851397 3.002206 3.660250 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479170 17 C 6.330096 1.348810 4.079622 4.160378 3.809749 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670653 4.151784 2.852438 2.983367 23 C 1.677543 8.414806 6.560969 4.408220 4.360301 24 C 2.557209 8.556298 6.030204 4.879667 4.868672 25 C 3.983338 9.783431 7.036879 6.335878 6.299929 26 C 4.663357 10.850019 8.385138 7.272696 7.202942 27 C 6.038857 12.026268 9.400728 8.610457 8.532529 28 C 6.743324 12.238423 9.259363 9.102745 9.041784 29 C 6.300863 11.310128 8.062339 8.381073 8.348379 30 C 4.997409 10.055093 6.859810 7.001899 6.985815 31 C 8.165395 13.547287 10.504461 10.525737 10.456954 32 H 8.269822 5.376448 5.224830 5.589615 6.057148 33 H 5.028008 5.671923 5.465521 2.679737 3.332823 34 H 4.752030 2.554217 4.517359 2.435547 1.977693 35 H 8.057360 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185843 7.625047 5.178569 5.086248 38 H 4.370052 10.876738 8.763096 7.110867 7.027065 39 H 6.720560 12.875769 10.421629 9.388149 9.293727 40 H 7.134582 11.670622 8.200216 9.014036 8.993457 41 H 4.953980 9.391402 5.925816 6.578386 6.593977 42 H 4.884255 6.213842 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204864 1.344025 6.784114 14.312976 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033012 16 C 4.138302 3.715541 3.436152 5.578201 12.897505 17 C 4.757055 4.279707 4.388906 6.619110 13.693674 18 C 5.456948 4.463542 4.867934 6.859402 13.674175 19 C 5.526809 4.016912 4.465652 6.151645 12.901859 20 C 4.936436 3.326756 3.467504 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455292 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265278 9.271428 8.354735 2.431134 5.370337 26 C 11.273390 10.441015 9.440603 3.704972 4.818494 27 C 12.587597 11.656249 10.704691 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119041 10.814820 10.088296 4.204653 3.500518 30 C 10.751224 9.498049 8.739863 2.823617 4.818354 31 C 14.379804 13.175460 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319627 33 H 2.146510 3.226648 2.126159 6.603867 14.047844 34 H 3.986478 4.119161 3.586336 5.784291 13.122800 35 H 6.247908 5.345057 5.864301 7.791806 14.362494 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188634 8.839950 7.658296 3.329761 7.685714 38 H 11.132379 10.508037 9.416614 4.059978 5.615695 39 H 13.392331 12.562968 11.561334 5.803265 3.480441 40 H 12.604995 11.152426 10.535497 4.841790 3.482104 41 H 10.143372 8.746068 8.096183 2.462907 5.634384 42 H 4.202042 2.490254 2.046712 4.748967 11.939043 43 H 4.000194 3.234112 2.078038 4.614615 11.875701 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709539 3.552692 2.554554 1.394135 17 C 4.484300 4.662790 4.679487 3.816355 2.384609 18 C 4.846726 5.426300 5.059619 4.341483 2.786105 19 C 4.738310 5.332652 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607067 23 C 8.789602 7.190651 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991596 6.140968 7.019843 26 C 11.444788 10.011485 8.103007 7.267985 8.220772 27 C 12.703129 11.331808 9.338402 8.525724 9.415212 28 C 12.949284 11.760147 9.600239 8.809931 9.569655 29 C 11.978218 10.948847 8.688747 7.912515 8.566130 30 C 10.639337 9.578971 7.349557 6.542392 7.238590 31 C 14.318978 13.167670 10.972415 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495589 3.790408 2.785532 2.174619 35 H 5.599718 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918288 6.519019 5.651596 6.784241 38 H 11.430560 9.852916 8.139642 7.309689 8.353076 39 H 13.576585 12.120262 10.213686 9.408489 10.341494 40 H 12.356088 11.481272 9.143632 8.407653 8.940232 41 H 9.922859 9.026748 6.719885 5.935845 6.508861 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494087 5.664216 6.081240 5.487401 4.281285 23 C 6.429529 7.627055 8.221836 7.786356 6.640495 24 C 6.543465 7.632149 7.996567 7.391335 6.289053 25 C 7.848107 8.849334 9.095724 8.427534 7.403940 26 C 8.959143 9.998035 10.338800 9.741032 8.707599 27 C 10.183632 11.160513 11.411581 10.768226 9.791982 28 C 10.425162 11.300902 11.382487 10.643279 9.750250 29 C 9.494056 10.304614 10.271430 9.460020 8.610631 30 C 8.171568 9.038191 9.071775 8.280080 7.361719 31 C 11.783885 12.612330 12.633520 11.873567 11.033574 32 H 4.727990 4.846747 5.039871 5.007643 4.812169 33 H 4.037114 5.143734 6.065549 6.028659 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686817 37 H 7.285794 8.490897 9.164001 8.798380 7.666064 38 H 8.994939 10.102119 10.580207 10.072893 8.995709 39 H 11.058362 12.059878 12.371518 11.771279 10.783231 40 H 9.913322 10.626451 10.454260 9.577047 8.820387 41 H 7.513270 8.310565 8.230692 7.364851 6.487238 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272998 33 H 4.633326 5.291259 6.670204 7.267160 8.716180 34 H 3.878533 4.599698 6.240137 6.583226 7.950671 35 H 6.010100 7.079270 9.170695 8.914638 9.955209 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870073 7.065289 43 H 2.813236 3.526822 5.232945 5.433395 6.755131 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664638 13.857841 12.840614 11.518276 33 H 9.578653 10.929145 11.474811 10.773129 9.402136 34 H 8.946370 10.225458 10.606840 9.789131 8.447535 35 H 11.194554 12.223388 12.142955 11.015373 9.868597 36 H 6.234876 7.305225 7.293867 6.206407 4.909551 37 H 2.874555 4.204855 5.250217 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260671 9.410596 9.524252 8.513308 7.227975 43 H 7.753557 9.007580 9.373752 8.572755 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991972 5.008644 3.572871 0.000000 35 H 13.351923 5.625596 7.021262 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292629 6.987955 10.097960 38 H 4.566924 12.444697 9.315186 8.853381 11.462939 39 H 2.665387 14.558793 11.651970 11.032031 13.184468 40 H 2.667073 13.164978 11.392954 10.308046 11.141462 41 H 4.583015 10.754238 8.960348 7.902987 9.013959 42 H 10.847432 4.578904 3.826683 4.525830 6.122993 43 H 10.749845 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530815 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426228 10.337899 8.855460 43 H 3.372047 6.051969 7.701666 9.822278 9.108607 41 42 43 41 H 0.000000 42 H 6.496017 0.000000 43 H 6.740260 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827569844 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475652218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000020 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2156 1819. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1926 1809. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001086 -0.000000234 -0.000000558 2 9 -0.000001818 0.000002708 0.000000658 3 9 0.000000837 -0.000000045 0.000000306 4 8 -0.000001531 0.000000080 -0.000000581 5 1 -0.000001717 0.000000658 -0.000000327 6 7 -0.000002446 -0.000000345 -0.000001185 7 7 -0.000000927 -0.000000579 -0.000000627 8 7 -0.000001281 -0.000000728 -0.000000890 9 7 0.000000663 -0.000000264 0.000000091 10 7 0.000003709 -0.000000762 0.000001060 11 6 -0.000001688 -0.000000366 -0.000000866 12 6 -0.000002164 -0.000000536 -0.000001087 13 6 -0.000000689 -0.000000882 -0.000000697 14 6 -0.000000729 -0.000000040 -0.000000302 15 6 -0.000000582 0.000000739 0.000000115 16 6 -0.000001246 0.000001425 0.000000220 17 6 -0.000001113 0.000002073 0.000000616 18 6 -0.000000310 0.000002041 0.000000938 19 6 0.000000392 0.000001360 0.000000860 20 6 0.000000277 0.000000720 0.000000504 21 6 0.000000024 -0.000000161 -0.000000109 22 6 -0.000000075 -0.000000214 -0.000000125 23 6 -0.000000492 -0.000000375 -0.000000386 24 6 0.000000405 -0.000000378 0.000000004 25 6 0.000001117 -0.000000440 0.000000196 26 6 0.000000912 -0.000000593 0.000000070 27 6 0.000001576 -0.000000667 0.000000282 28 6 0.000002464 -0.000000629 0.000000631 29 6 0.000002659 -0.000000475 0.000000809 30 6 0.000001994 -0.000000408 0.000000576 31 6 0.000003117 -0.000000675 0.000000926 32 1 -0.000001655 -0.000000211 -0.000000771 33 1 -0.000002575 -0.000000641 -0.000001342 34 1 -0.000001928 0.000001419 -0.000000044 35 1 -0.000000222 0.000002650 0.000001256 36 1 0.000000690 -0.000000189 0.000000185 37 1 -0.000000836 -0.000000426 -0.000000534 38 1 0.000000239 -0.000000646 -0.000000236 39 1 0.000001416 -0.000000773 0.000000167 40 1 0.000003344 -0.000000437 0.000001099 41 1 0.000002151 -0.000000297 0.000000696 42 1 -0.000000007 -0.000001088 -0.000000552 43 1 -0.000000868 -0.000001373 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003709 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000013 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= -5.46D-12 DEPred=-1.69D-12 R= 3.23D+00 Trust test= 3.23D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.50327719D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08788 0.00000 0.00000 0.00002 0.00002 -3.08786 D80 0.05478 0.00000 0.00000 0.00002 0.00002 0.05480 D81 0.06411 0.00000 0.00000 0.00003 0.00003 0.06414 D82 -3.07641 0.00000 0.00000 0.00002 0.00002 -3.07639 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-1.938833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233567 5.343779 7.762170 2 9 0 -0.194407 7.364158 1.412215 3 9 0 2.991348 10.101033 4.849274 4 8 0 2.755384 5.899210 5.089571 5 1 0 1.812184 5.708052 5.018230 6 7 0 4.877957 6.224326 1.533474 7 7 0 4.822030 8.232274 2.564656 8 7 0 4.703350 7.230562 3.463966 9 7 0 1.900425 7.716658 8.766761 10 7 0 -0.131163 9.169924 15.925979 11 6 0 4.927770 7.576511 1.427354 12 6 0 4.727052 6.045532 2.830289 13 6 0 4.437387 7.514115 4.849486 14 6 0 2.941732 7.292269 5.172581 15 6 0 2.057496 8.057056 4.146132 16 6 0 1.276719 7.346040 3.235937 17 6 0 0.554449 8.056575 2.294860 18 6 0 0.537354 9.448226 2.270980 19 6 0 1.343648 10.155239 3.146610 20 6 0 2.095435 9.442817 4.036931 21 6 0 2.587087 7.820918 6.500031 22 6 0 2.230945 7.104865 7.620927 23 6 0 1.795335 5.502574 9.373656 24 6 0 1.660190 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083418 6.438394 12.146902 27 6 0 0.720704 6.909107 13.395000 28 6 0 0.549311 8.281625 13.593530 29 6 0 0.744344 9.176110 12.536719 30 6 0 1.106483 8.695386 11.293530 31 6 0 0.173853 8.771803 14.881151 32 1 0 5.052083 8.090972 0.489009 33 1 0 4.635060 5.108504 3.351013 34 1 0 1.258574 6.267411 3.203867 35 1 0 -0.148961 9.934301 1.583837 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646556 4.628499 9.985832 38 1 0 1.216365 5.374987 12.012073 39 1 0 0.571108 6.221922 14.214380 40 1 0 0.611003 10.236046 12.695248 41 1 0 1.258896 9.376325 10.469660 42 1 0 4.715616 8.544807 5.032926 43 1 0 5.023327 6.850330 5.481707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092173 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154135 4.670014 7 N 6.485190 5.219807 3.473202 4.011160 4.631511 8 N 5.304181 5.311832 3.617960 2.865251 3.618372 9 N 2.598219 7.655190 4.714029 4.189964 4.253677 10 N 9.320897 14.625804 11.546014 11.681501 11.607762 11 C 7.236968 5.126599 4.672524 4.576508 5.108073 12 C 5.570761 5.288711 4.851397 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479173 17 C 6.330101 1.348810 4.079622 4.160378 3.809751 18 C 7.062350 2.369872 3.618818 5.045753 4.812638 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694515 22 C 1.766743 6.670658 4.151783 2.852439 2.983367 23 C 1.677543 8.414815 6.560969 4.408220 4.360303 24 C 2.557208 8.556307 6.030203 4.879667 4.868673 25 C 3.983338 9.783442 7.036878 6.335879 6.299930 26 C 4.663357 10.850041 8.385136 7.272696 7.202948 27 C 6.038856 12.026290 9.400726 8.610457 8.532534 28 C 6.743324 12.238435 9.259363 9.102746 9.041786 29 C 6.300863 11.310130 8.062340 8.381073 8.348376 30 C 4.997409 10.055092 6.859811 7.001899 6.985812 31 C 8.165395 13.547300 10.504461 10.525737 10.456955 32 H 8.269823 5.376451 5.224833 5.589616 6.057153 33 H 5.028005 5.671919 5.465521 2.679736 3.332822 34 H 4.752035 2.554217 4.517358 2.435547 1.977696 35 H 8.057365 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185853 7.625046 5.178570 5.086250 38 H 4.370052 10.876768 8.763092 7.110867 7.027074 39 H 6.720560 12.875798 10.421626 9.388150 9.293735 40 H 7.134582 11.670616 8.200219 9.014036 8.993452 41 H 4.953979 9.391391 5.925819 6.578386 6.593970 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905505 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784113 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033017 16 C 4.138301 3.715543 3.436151 5.578206 12.897513 17 C 4.757055 4.279708 4.388905 6.619116 13.693685 18 C 5.456948 4.463545 4.867933 6.859407 13.674186 19 C 5.526810 4.016914 4.465652 6.151648 12.901867 20 C 4.936437 3.326759 3.467504 5.038745 12.098829 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455291 7.935655 6.809327 2.298158 7.752018 24 C 8.845346 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431134 5.370336 26 C 11.273385 10.441009 9.440594 3.704971 4.818495 27 C 12.587592 11.656243 10.704683 4.844014 3.498975 28 C 12.977465 11.827705 10.998584 5.044045 2.586975 29 C 12.119043 10.814823 10.088297 4.204653 3.500518 30 C 10.751226 9.498053 8.739865 2.823618 4.818354 31 C 14.379803 13.175458 12.379172 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047839 34 H 3.986477 4.119162 3.586334 5.784296 13.122808 35 H 6.247909 5.345059 5.864300 7.791812 14.362508 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658294 3.329761 7.685712 38 H 11.132371 10.508026 9.416601 4.059977 5.615696 39 H 13.392324 12.562959 11.561323 5.803264 3.480441 40 H 12.604999 11.152432 10.535503 4.841791 3.482103 41 H 10.143378 8.746076 8.096191 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939038 43 H 4.000194 3.234112 2.078038 4.614610 11.875694 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592242 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484302 4.662788 4.679486 3.816355 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566056 2.556314 3.607070 23 C 8.789601 7.190648 5.612027 4.708107 5.824183 24 C 8.969954 7.610522 5.671266 4.773333 5.745742 25 C 10.326185 9.035967 6.991592 6.140968 7.019847 26 C 11.444783 10.011478 8.102997 7.267984 8.220779 27 C 12.703125 11.331801 9.338392 8.525723 9.415219 28 C 12.949283 11.760144 9.600235 8.809931 9.569659 29 C 11.978221 10.948848 8.688748 7.912516 8.566131 30 C 10.639340 9.578972 7.349560 6.542393 7.238590 31 C 14.318977 13.167667 10.972411 10.203260 10.922436 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281674 3.495587 3.790407 2.785532 2.174619 35 H 5.599720 6.360163 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903960 2.186777 2.666124 37 H 9.628327 7.918285 6.519016 5.651596 6.784244 38 H 11.430552 9.852904 8.139626 7.309687 8.353085 39 H 13.576578 12.120253 10.213673 9.408488 10.341503 40 H 12.356094 11.481276 9.143638 8.407654 8.940231 41 H 9.922866 9.026753 6.719894 5.935846 6.508858 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494091 5.664220 6.081244 5.487403 4.281287 23 C 6.429535 7.627062 8.221843 7.786361 6.640498 24 C 6.543471 7.632156 7.996574 7.391339 6.289055 25 C 7.848114 8.849343 9.095732 8.427539 7.403944 26 C 8.959156 9.998052 10.338816 9.741043 8.707604 27 C 10.183645 11.160530 11.411598 10.768237 9.791988 28 C 10.425170 11.300912 11.382497 10.643286 9.750254 29 C 9.494058 10.304616 10.271431 9.460022 8.610632 30 C 8.171568 9.038191 9.071774 8.280080 7.361720 31 C 11.783893 12.612341 12.633531 11.873574 11.033578 32 H 4.727992 4.846751 5.039875 5.007648 4.812173 33 H 4.037111 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686817 37 H 7.285801 8.490904 9.164008 8.798384 7.666067 38 H 8.994958 10.102143 10.580229 10.072907 8.995716 39 H 11.058379 12.059900 12.371540 11.771293 10.783238 40 H 9.913319 10.626447 10.454256 9.577045 8.820386 41 H 7.513263 8.310556 8.230683 7.364845 6.487235 42 H 4.061062 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272998 33 H 4.633325 5.291257 6.670200 7.267156 8.716176 34 H 3.878534 4.599702 6.240143 6.583233 7.950678 35 H 6.010101 7.079275 9.170702 8.914646 9.955219 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638570 3.393261 40 H 6.936748 6.178774 5.902658 4.610815 3.394535 41 H 4.465572 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065285 43 H 2.813235 3.526819 5.232939 5.433389 6.755125 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425288 13.664635 13.857841 12.840618 11.518279 33 H 9.578645 10.929137 11.474807 10.773128 9.402136 34 H 8.946384 10.225472 10.606847 9.789132 8.447535 35 H 11.194574 12.223408 12.142967 11.015375 9.868597 36 H 6.234874 7.305224 7.293867 6.206408 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305964 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260659 9.410585 9.524248 8.513310 7.227979 43 H 7.753541 9.007565 9.373745 8.572756 7.247289 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991980 5.008646 3.572866 0.000000 35 H 13.351936 5.625600 7.021260 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828154 37 H 6.580271 10.666583 7.292626 6.987962 10.097968 38 H 4.566925 12.444690 9.315174 8.853401 11.462966 39 H 2.665387 14.558788 11.651960 11.032048 13.184494 40 H 2.667073 13.164984 11.392957 10.308042 11.141457 41 H 4.583015 10.754245 8.960352 7.902980 9.013948 42 H 10.847427 4.578904 3.826683 4.525829 6.122992 43 H 10.749838 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585781 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530818 6.313310 4.946017 4.292149 0.000000 41 H 4.103899 4.788133 4.288538 4.944314 2.472272 42 H 2.671265 7.020532 8.426210 10.337884 8.855468 43 H 3.372047 6.051963 7.701642 9.822257 9.108615 41 42 43 41 H 0.000000 42 H 6.496030 0.000000 43 H 6.740272 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825748308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473830712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000024 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1757 1273. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3041 2917. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001110 -0.000000248 -0.000000416 2 9 -0.000001804 0.000002706 0.000000668 3 9 0.000000968 0.000000113 0.000000441 4 8 -0.000001635 0.000000078 -0.000000578 5 1 -0.000001663 0.000000641 -0.000000359 6 7 -0.000002465 -0.000000381 -0.000001122 7 7 -0.000000957 -0.000000585 -0.000000652 8 7 -0.000001244 -0.000000687 -0.000000827 9 7 0.000000646 -0.000000492 0.000000081 10 7 0.000003696 -0.000000767 0.000001048 11 6 -0.000001671 -0.000000345 -0.000000847 12 6 -0.000002181 -0.000000562 -0.000001185 13 6 -0.000000657 -0.000000871 -0.000000746 14 6 -0.000000736 0.000000039 -0.000000171 15 6 -0.000000483 0.000000434 0.000000230 16 6 -0.000001245 0.000001450 0.000000224 17 6 -0.000001185 0.000001899 0.000000580 18 6 -0.000000493 0.000001693 0.000000744 19 6 0.000000361 0.000002399 0.000000790 20 6 0.000000323 0.000000246 0.000000572 21 6 -0.000000058 -0.000000231 0.000000099 22 6 -0.000000051 -0.000000035 -0.000000183 23 6 -0.000000472 -0.000000339 -0.000000493 24 6 0.000000469 -0.000000219 -0.000000196 25 6 0.000001112 -0.000000491 0.000000229 26 6 0.000000913 -0.000000581 0.000000013 27 6 0.000001568 -0.000000725 0.000000266 28 6 0.000002455 -0.000000622 0.000000638 29 6 0.000002690 -0.000000452 0.000000755 30 6 0.000002015 -0.000000415 0.000000575 31 6 0.000003124 -0.000000658 0.000000983 32 1 -0.000001662 -0.000000208 -0.000000764 33 1 -0.000002559 -0.000000633 -0.000001344 34 1 -0.000001916 0.000001439 -0.000000029 35 1 -0.000000215 0.000002676 0.000001250 36 1 0.000000699 -0.000000290 0.000000157 37 1 -0.000000819 -0.000000376 -0.000000573 38 1 0.000000212 -0.000000621 -0.000000228 39 1 0.000001395 -0.000000771 0.000000167 40 1 0.000003357 -0.000000431 0.000001110 41 1 0.000002165 -0.000000313 0.000000718 42 1 0.000000011 -0.000001106 -0.000000561 43 1 -0.000000895 -0.000001357 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000613 RMS 0.000000077 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= -5.00D-12 DEPred=-1.94D-12 R= 2.58D+00 Trust test= 2.58D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.63621475D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60194 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16035 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 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1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08786 -0.00000 0.00000 -0.00005 -0.00005 -3.08791 D80 0.05480 -0.00000 0.00000 -0.00005 -0.00005 0.05475 D81 0.06414 -0.00000 0.00000 -0.00006 -0.00006 0.06408 D82 -3.07639 -0.00000 0.00000 -0.00005 -0.00005 -3.07644 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.151576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233588 5.343781 7.762173 2 9 0 -0.194416 7.364131 1.412232 3 9 0 2.991337 10.101035 4.849270 4 8 0 2.755404 5.899211 5.089575 5 1 0 1.812205 5.708046 5.018233 6 7 0 4.877957 6.224336 1.533469 7 7 0 4.822016 8.232286 2.564647 8 7 0 4.703353 7.230574 3.463960 9 7 0 1.900432 7.716658 8.766761 10 7 0 -0.131180 9.169926 15.925972 11 6 0 4.927755 7.576521 1.427346 12 6 0 4.727062 6.045544 2.830285 13 6 0 4.437394 7.514127 4.849481 14 6 0 2.941742 7.292271 5.172582 15 6 0 2.057496 8.057050 4.146137 16 6 0 1.276719 7.346027 3.235947 17 6 0 0.554439 8.056555 2.294872 18 6 0 0.537334 9.448206 2.270990 19 6 0 1.343628 10.155229 3.146615 20 6 0 2.095423 9.442811 4.036932 21 6 0 2.587097 7.820920 6.500032 22 6 0 2.230958 7.104866 7.620929 23 6 0 1.795350 5.502575 9.373657 24 6 0 1.660197 6.847937 9.749143 25 6 0 1.278790 7.323853 11.084018 26 6 0 1.083359 6.438390 12.146885 27 6 0 0.720640 6.909104 13.394982 28 6 0 0.549304 8.281627 13.593526 29 6 0 0.744400 9.176116 12.536731 30 6 0 1.106542 8.695392 11.293543 31 6 0 0.173841 8.771805 14.881146 32 1 0 5.052058 8.090982 0.488999 33 1 0 4.635084 5.108516 3.351011 34 1 0 1.258582 6.267398 3.203878 35 1 0 -0.148988 9.934274 1.583849 36 1 0 2.595202 8.894973 6.619388 37 1 0 1.646579 4.628499 9.985834 38 1 0 1.216256 5.374978 12.012046 39 1 0 0.570994 6.221914 14.214350 40 1 0 0.611104 10.236056 12.695271 41 1 0 1.259003 9.376335 10.469684 42 1 0 4.715617 8.544822 5.032919 43 1 0 5.023342 6.850347 5.481700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092162 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779132 4.936626 4.215298 0.000000 5 H 2.799903 4.446616 4.551621 0.965017 0.000000 6 N 6.823842 5.200270 5.438995 4.154134 4.670007 7 N 6.485191 5.219804 3.473199 4.011158 4.631504 8 N 5.304184 5.311833 3.617959 2.865250 3.618369 9 N 2.598218 7.655179 4.714028 4.189963 4.253678 10 N 9.320897 14.625783 11.546012 11.681500 11.607762 11 C 7.236968 5.126595 4.672522 4.576506 5.108064 12 C 5.570763 5.288714 4.851397 3.002206 3.660247 13 C 4.248640 5.769822 2.963642 2.344076 3.190928 14 C 3.317240 4.897028 2.827745 1.407916 1.951781 15 C 4.524219 3.609083 2.354640 2.456302 2.517645 16 C 5.040963 2.343182 3.623920 2.777718 2.479167 17 C 6.330092 1.348810 4.079622 4.160377 3.809746 18 C 7.062342 2.369872 3.618818 5.045753 4.812633 19 C 6.726473 3.628207 2.370004 4.886910 4.847675 20 C 5.540628 4.056270 1.376885 3.755094 3.871903 21 C 2.802532 5.816458 2.843826 2.389703 2.694518 22 C 1.766743 6.670650 4.151782 2.852438 2.983368 23 C 1.677543 8.414799 6.560968 4.408218 4.360301 24 C 2.557208 8.556292 6.030202 4.879666 4.868673 25 C 3.983338 9.783424 7.036877 6.335877 6.299930 26 C 4.663357 10.849999 8.385138 7.272694 7.202937 27 C 6.038856 12.026249 9.400728 8.610455 8.532525 28 C 6.743325 12.238416 9.259361 9.102745 9.041786 29 C 6.300863 11.310134 8.062335 8.381072 8.348385 30 C 4.997410 10.055100 6.859806 7.001899 6.985822 31 C 8.165395 13.547280 10.504459 10.525736 10.456955 32 H 8.269821 5.376445 5.224830 5.589613 6.057143 33 H 5.028009 5.671925 5.465522 2.679739 3.332823 34 H 4.752026 2.554217 4.517359 2.435547 1.977690 35 H 8.057356 2.576267 4.533478 6.083366 5.788116 36 H 3.748024 6.102452 2.178262 3.367578 3.651477 37 H 2.408501 9.185836 7.625045 5.178567 5.086247 38 H 4.370052 10.876707 8.763097 7.110865 7.027055 39 H 6.720560 12.875742 10.421629 9.388147 9.293720 40 H 7.134583 11.670637 8.200211 9.014037 8.993466 41 H 4.953981 9.391423 5.925810 6.578387 6.593990 42 H 4.884256 6.213842 2.329951 3.293160 4.059226 43 H 3.905512 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963240 6.875154 6.017669 0.000000 10 N 15.521343 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204863 1.344026 6.784115 14.312977 13 C 3.585191 2.425727 1.439029 4.671432 12.095544 14 C 4.258234 3.349684 2.454887 3.765973 11.340363 15 C 4.259093 3.189732 2.854643 4.635807 12.033009 16 C 4.138301 3.715539 3.436152 5.578198 12.897500 17 C 4.757055 4.279705 4.388906 6.619106 13.693668 18 C 5.456948 4.463541 4.867934 6.859398 13.674168 19 C 5.526811 4.016912 4.465654 6.151642 12.901854 20 C 4.936436 3.326755 3.467504 5.038741 12.098822 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455292 7.935657 6.809331 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333215 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273394 10.441021 9.440610 3.704972 4.818494 27 C 12.587600 11.656254 10.704697 4.844015 3.498975 28 C 12.977467 11.827708 10.998588 5.044045 2.586975 29 C 12.119038 10.814815 10.088291 4.204652 3.500519 30 C 10.751220 9.498044 8.739858 2.823616 4.818354 31 C 14.379804 13.175460 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319626 33 H 2.146510 3.226647 2.126159 6.603868 14.047845 34 H 3.986477 4.119159 3.586336 5.784289 13.122796 35 H 6.247908 5.345055 5.864301 7.791802 14.362487 36 H 6.181412 4.673198 4.143821 2.546044 9.701611 37 H 9.188633 8.839949 7.658297 3.329761 7.685715 38 H 11.132387 10.508047 9.416626 4.059979 5.615695 39 H 13.392337 12.562976 11.561344 5.803265 3.480441 40 H 12.604989 11.152418 10.535489 4.841789 3.482104 41 H 10.143366 8.746058 8.096172 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939045 43 H 4.000194 3.234113 2.078038 4.614617 11.875704 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982603 3.592243 2.540349 1.555753 0.000000 16 C 4.080960 3.709540 3.552692 2.554554 1.394135 17 C 4.484298 4.662791 4.679486 3.816354 2.384609 18 C 4.846724 5.426301 5.059619 4.341482 2.786105 19 C 4.738311 5.332654 4.409826 3.854223 2.431256 20 C 4.279613 4.463513 3.140842 2.575030 1.390575 21 C 5.592009 4.604178 2.498408 1.472198 2.424265 22 C 6.771680 5.504813 3.566059 2.556313 3.607065 23 C 8.789601 7.190652 5.612033 4.708106 5.824176 24 C 8.969955 7.610525 5.671272 4.773333 5.745736 25 C 10.326186 9.035971 6.991598 6.140968 7.019840 26 C 11.444792 10.011491 8.103016 7.267985 8.220765 27 C 12.703133 11.331813 9.338410 8.525724 9.415206 28 C 12.949284 11.760148 9.600241 8.809931 9.569652 29 C 11.978214 10.948844 8.688741 7.912514 8.566131 30 C 10.639333 9.578967 7.349551 6.542390 7.238592 31 C 14.318978 13.167671 10.972417 10.203260 10.922429 32 H 1.077318 3.125869 4.441213 5.198780 4.726860 33 H 3.142801 1.075935 2.841031 3.309730 3.996253 34 H 4.281671 3.495590 3.790408 2.785532 2.174619 35 H 5.599716 6.360165 6.128325 5.423265 3.867540 36 H 5.842639 5.198209 2.903960 2.186777 2.666124 37 H 9.628327 7.918287 6.519020 5.651595 6.784237 38 H 11.430568 9.852926 8.139657 7.309691 8.353066 39 H 13.576590 12.120270 10.213698 9.408490 10.341486 40 H 12.356082 11.481266 9.143622 8.407651 8.940236 41 H 9.922851 9.026740 6.719872 5.935842 6.508868 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811418 2.398482 1.384452 0.000000 20 C 2.389217 2.707602 2.355042 1.365797 0.000000 21 C 3.549207 4.676600 4.973368 4.270904 2.989839 22 C 4.494084 5.664212 6.081237 5.487399 4.281283 23 C 6.429524 7.627049 8.221830 7.786353 6.640492 24 C 6.543460 7.632143 7.996561 7.391331 6.289050 25 C 7.848103 8.849328 9.095718 8.427530 7.403938 26 C 8.959130 9.998018 10.338784 9.741022 8.707592 27 C 10.183620 11.160497 11.411566 10.768216 9.791976 28 C 10.425158 11.300896 11.382481 10.643274 9.750247 29 C 9.494060 10.304619 10.271434 9.460022 8.610631 30 C 8.171573 9.038197 9.071780 8.280083 7.361720 31 C 11.783880 12.612324 12.633514 11.873562 11.033571 32 H 4.727987 4.846745 5.039869 5.007643 4.812168 33 H 4.037116 5.143736 6.065551 6.028662 5.070156 34 H 1.079258 2.126780 3.392348 3.889183 3.387851 35 H 3.385424 2.127485 1.086031 2.172317 3.361032 36 H 3.947823 4.854801 4.842463 3.900620 2.686817 37 H 7.285789 8.490891 9.163996 8.798377 7.666061 38 H 8.994920 10.102094 10.580183 10.072878 8.995701 39 H 11.058346 12.059856 12.371497 11.771265 10.783223 40 H 9.913331 10.626463 10.454271 9.577054 8.820390 41 H 7.513283 8.310582 8.230708 7.364862 6.487243 42 H 4.061064 5.005068 5.089440 4.185913 2.943431 43 H 4.396167 5.619777 6.097687 5.469475 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516043 2.218350 1.403302 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455526 5.537602 4.960286 3.745630 2.413882 30 C 5.092592 4.157184 3.788733 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678730 4.211372 32 H 6.502421 7.732752 9.810359 9.939826 11.272997 33 H 4.633327 5.291260 6.670205 7.267161 8.716181 34 H 3.878533 4.599696 6.240132 6.583222 7.950667 35 H 6.010099 7.079267 9.170688 8.914632 9.955203 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819434 3.473711 1.077452 2.232065 2.933634 38 H 6.184184 4.827426 2.704205 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936744 6.178772 5.902660 4.610815 3.394535 41 H 4.465567 3.770898 4.061398 2.659498 2.142540 42 H 2.684595 3.865850 6.051879 5.870075 7.065292 43 H 2.813237 3.526824 5.232948 5.433398 6.755135 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425294 13.664641 13.857841 12.840610 11.518271 33 H 9.578659 10.929150 11.474813 10.773126 9.402132 34 H 8.946358 10.225447 10.606836 9.789135 8.447541 35 H 11.194536 12.223370 12.142948 11.015379 9.868604 36 H 6.234877 7.305226 7.293866 6.206404 4.909548 37 H 2.874554 4.204855 5.250218 5.291675 4.305968 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260683 9.410607 9.524255 8.513301 7.227967 43 H 7.753571 9.007593 9.373755 8.572748 7.247277 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894432 4.154526 0.000000 34 H 11.991968 5.008641 3.572873 0.000000 35 H 13.351916 5.625593 7.021264 4.248733 0.000000 36 H 8.610156 6.653136 5.401913 4.511808 5.828154 37 H 6.580275 10.666581 7.292630 6.987950 10.097953 38 H 4.566924 12.444703 9.315197 8.853362 11.462912 39 H 2.665387 14.558798 11.651979 11.032014 13.184444 40 H 2.667073 13.164972 11.392948 10.308056 11.141477 41 H 4.583015 10.754230 8.960340 7.903001 9.013979 42 H 10.847434 4.578905 3.826682 4.525831 6.122993 43 H 10.749848 5.144615 2.779308 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516850 0.000000 38 H 6.585788 2.201804 0.000000 39 H 8.302174 4.645019 2.446182 0.000000 40 H 6.530811 6.313315 4.946017 4.292149 0.000000 41 H 4.103890 4.788138 4.288538 4.944314 2.472272 42 H 2.671264 7.020538 8.426247 10.337915 8.855447 43 H 3.372046 6.051971 7.701690 9.822296 9.108594 41 42 43 41 H 0.000000 42 H 6.496000 0.000000 43 H 6.740241 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355784 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0829625030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0477707380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000051 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2358 1505. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001063 -0.000000246 -0.000000709 2 9 -0.000001808 0.000002721 0.000000657 3 9 0.000000675 -0.000000199 0.000000146 4 8 -0.000001482 0.000000015 -0.000000594 5 1 -0.000001753 0.000000679 -0.000000301 6 7 -0.000002446 -0.000000309 -0.000001200 7 7 -0.000000894 -0.000000540 -0.000000654 8 7 -0.000001316 -0.000000754 -0.000000925 9 7 0.000000659 -0.000000117 0.000000089 10 7 0.000003711 -0.000000757 0.000001066 11 6 -0.000001705 -0.000000367 -0.000000860 12 6 -0.000002137 -0.000000575 -0.000001046 13 6 -0.000000684 -0.000000874 -0.000000669 14 6 -0.000000715 -0.000000094 -0.000000303 15 6 -0.000000644 0.000000999 0.000000012 16 6 -0.000001288 0.000001366 0.000000202 17 6 -0.000001113 0.000002175 0.000000611 18 6 -0.000000167 0.000002306 0.000001063 19 6 0.000000404 0.000000594 0.000000912 20 6 0.000000345 0.000001152 0.000000534 21 6 0.000000100 -0.000000117 -0.000000339 22 6 -0.000000086 -0.000000331 -0.000000035 23 6 -0.000000510 -0.000000385 -0.000000271 24 6 0.000000363 -0.000000492 0.000000184 25 6 0.000001120 -0.000000407 0.000000174 26 6 0.000000903 -0.000000584 0.000000109 27 6 0.000001587 -0.000000653 0.000000272 28 6 0.000002475 -0.000000621 0.000000609 29 6 0.000002650 -0.000000496 0.000000831 30 6 0.000001982 -0.000000419 0.000000589 31 6 0.000003111 -0.000000684 0.000000904 32 1 -0.000001652 -0.000000217 -0.000000765 33 1 -0.000002589 -0.000000652 -0.000001339 34 1 -0.000001932 0.000001388 -0.000000055 35 1 -0.000000225 0.000002640 0.000001268 36 1 0.000000683 -0.000000095 0.000000201 37 1 -0.000000856 -0.000000460 -0.000000506 38 1 0.000000254 -0.000000659 -0.000000238 39 1 0.000001422 -0.000000774 0.000000172 40 1 0.000003336 -0.000000435 0.000001098 41 1 0.000002144 -0.000000284 0.000000682 42 1 -0.000000012 -0.000001052 -0.000000545 43 1 -0.000000849 -0.000001386 -0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003711 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000069 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= 4.55D-11 DEPred=-1.15D-11 R=-3.95D+00 Trust test=-3.95D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-4.30345572D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60194 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95689 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05610 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 -0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 -0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00001 -0.00001 -2.84921 D6 -0.76899 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00001 -0.00001 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75916 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10490 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00001 0.00001 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00001 0.00001 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D79 -3.08791 0.00000 0.00000 0.00006 0.00006 -3.08785 D80 0.05475 0.00000 0.00000 0.00006 0.00006 0.05481 D81 0.06408 0.00000 0.00000 0.00007 0.00007 0.06415 D82 -3.07644 0.00000 0.00000 0.00006 0.00006 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.481590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233563 5.343779 7.762169 2 9 0 -0.194404 7.364163 1.412210 3 9 0 2.991349 10.101033 4.849274 4 8 0 2.755380 5.899210 5.089570 5 1 0 1.812179 5.708053 5.018230 6 7 0 4.877958 6.224325 1.533475 7 7 0 4.822033 8.232273 2.564658 8 7 0 4.703350 7.230560 3.463967 9 7 0 1.900423 7.716657 8.766761 10 7 0 -0.131160 9.169924 15.925980 11 6 0 4.927773 7.576509 1.427356 12 6 0 4.727050 6.045530 2.830290 13 6 0 4.437385 7.514112 4.849488 14 6 0 2.941729 7.292268 5.172580 15 6 0 2.057496 8.057056 4.146131 16 6 0 1.276719 7.346042 3.235934 17 6 0 0.554451 8.056578 2.294857 18 6 0 0.537358 9.448230 2.270977 19 6 0 1.343652 10.155241 3.146609 20 6 0 2.095436 9.442818 4.036930 21 6 0 2.587084 7.820918 6.500030 22 6 0 2.230943 7.104865 7.620927 23 6 0 1.795332 5.502574 9.373656 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083429 6.438394 12.146905 27 6 0 0.720717 6.909108 13.395003 28 6 0 0.549313 8.281625 13.593530 29 6 0 0.744335 9.176109 12.536718 30 6 0 1.106472 8.695385 11.293528 31 6 0 0.173856 8.771803 14.881153 32 1 0 5.052090 8.090971 0.489012 33 1 0 4.635055 5.108502 3.351013 34 1 0 1.258573 6.267413 3.203864 35 1 0 -0.148956 9.934306 1.583833 36 1 0 2.595193 8.894971 6.619388 37 1 0 1.646552 4.628499 9.985832 38 1 0 1.216385 5.374989 12.012078 39 1 0 0.571129 6.221923 14.214386 40 1 0 0.610986 10.236044 12.695245 41 1 0 1.258878 9.376324 10.469655 42 1 0 4.715615 8.544805 5.032928 43 1 0 5.023324 6.850327 5.481709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092176 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799904 4.446623 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154136 4.670016 7 N 6.485190 5.219808 3.473203 4.011161 4.631514 8 N 5.304180 5.311831 3.617960 2.865251 3.618373 9 N 2.598219 7.655193 4.714028 4.189964 4.253677 10 N 9.320897 14.625810 11.546014 11.681501 11.607762 11 C 7.236968 5.126600 4.672525 4.576509 5.108075 12 C 5.570760 5.288710 4.851397 3.002206 3.660252 13 C 4.248634 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951780 15 C 4.524225 3.609083 2.354640 2.456302 2.517649 16 C 5.040973 2.343182 3.623920 2.777719 2.479174 17 C 6.330103 1.348810 4.079622 4.160378 3.809753 18 C 7.062352 2.369872 3.618818 5.045753 4.812639 19 C 6.726478 3.628206 2.370003 4.886909 4.847677 20 C 5.540632 4.056271 1.376884 3.755094 3.871906 21 C 2.802533 5.816461 2.843826 2.389704 2.694515 22 C 1.766743 6.670660 4.151782 2.852439 2.983367 23 C 1.677543 8.414820 6.560968 4.408220 4.360303 24 C 2.557209 8.556311 6.030202 4.879667 4.868673 25 C 3.983338 9.783446 7.036877 6.335879 6.299930 26 C 4.663357 10.850050 8.385135 7.272697 7.202950 27 C 6.038856 12.026299 9.400725 8.610457 8.532536 28 C 6.743324 12.238441 9.259363 9.102746 9.041786 29 C 6.300862 11.310131 8.062341 8.381073 8.348375 30 C 4.997409 10.055092 6.859811 7.001899 6.985810 31 C 8.165395 13.547306 10.504461 10.525737 10.456955 32 H 8.269823 5.376453 5.224834 5.589618 6.057156 33 H 5.028003 5.671916 5.465521 2.679735 3.332822 34 H 4.752037 2.554217 4.517358 2.435547 1.977698 35 H 8.057368 2.576268 4.533478 6.083367 5.788121 36 H 3.748025 6.102453 2.178262 3.367578 3.651474 37 H 2.408502 9.185857 7.625046 5.178570 5.086250 38 H 4.370052 10.876781 8.763090 7.110868 7.027078 39 H 6.720560 12.875809 10.421625 9.388150 9.293738 40 H 7.134581 11.670614 8.200220 9.014036 8.993449 41 H 4.953979 9.391387 5.925820 6.578386 6.593967 42 H 4.884250 6.213840 2.329950 3.293160 4.059226 43 H 3.905502 6.636983 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875153 6.017666 0.000000 10 N 15.521340 14.280694 13.506864 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671427 12.095536 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189737 2.854643 4.635813 12.033019 16 C 4.138301 3.715544 3.436151 5.578208 12.897517 17 C 4.757055 4.279710 4.388905 6.619119 13.693689 18 C 5.456948 4.463546 4.867933 6.859409 13.674190 19 C 5.526810 4.016916 4.465652 6.151650 12.901870 20 C 4.936437 3.326760 3.467504 5.038746 12.098831 21 C 5.697708 4.544377 3.747636 2.370747 9.902384 22 C 6.696201 5.792292 4.838275 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970600 6.993616 1.333216 6.837680 25 C 10.265276 9.271425 8.354731 2.431135 5.370336 26 C 11.273383 10.441006 9.440591 3.704971 4.818495 27 C 12.587590 11.656240 10.704680 4.844014 3.498975 28 C 12.977465 11.827705 10.998582 5.044045 2.586975 29 C 12.119043 10.814824 10.088298 4.204654 3.500518 30 C 10.751227 9.498054 8.739866 2.823618 4.818354 31 C 14.379802 13.175457 12.379170 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603863 14.047838 34 H 3.986477 4.119163 3.586334 5.784298 13.122811 35 H 6.247909 5.345060 5.864300 7.791815 14.362513 36 H 6.181413 4.673202 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658293 3.329761 7.685711 38 H 11.132368 10.508021 9.416595 4.059976 5.615696 39 H 13.392322 12.562955 11.561319 5.803264 3.480441 40 H 12.605001 11.152435 10.535505 4.841791 3.482103 41 H 10.143380 8.746080 8.096194 2.462909 5.634384 42 H 4.202042 2.490252 2.046712 4.748962 11.939036 43 H 4.000195 3.234111 2.078038 4.614608 11.875691 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982607 3.592241 2.540349 1.555753 0.000000 16 C 4.080964 3.709536 3.552691 2.554555 1.394135 17 C 4.484303 4.662787 4.679486 3.816355 2.384609 18 C 4.846729 5.426298 5.059619 4.341483 2.786106 19 C 4.738314 5.332651 4.409824 3.854222 2.431254 20 C 4.279617 4.463511 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498406 1.472198 2.424267 22 C 6.771681 5.504811 3.566055 2.556314 3.607071 23 C 8.789601 7.190647 5.612025 4.708107 5.824185 24 C 8.969954 7.610521 5.671264 4.773333 5.745744 25 C 10.326185 9.035966 6.991590 6.140968 7.019849 26 C 11.444781 10.011475 8.102992 7.267983 8.220782 27 C 12.703123 11.331798 9.338388 8.525723 9.415222 28 C 12.949282 11.760143 9.600233 8.809931 9.569661 29 C 11.978222 10.948848 8.688749 7.912516 8.566132 30 C 10.639341 9.578973 7.349561 6.542393 7.238591 31 C 14.318977 13.167666 10.972409 10.203260 10.922438 32 H 1.077318 3.125869 4.441214 5.198785 4.726866 33 H 3.142801 1.075935 2.841031 3.309727 3.996248 34 H 4.281675 3.495586 3.790407 2.785532 2.174619 35 H 5.599721 6.360162 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903960 2.186777 2.666124 37 H 9.628327 7.918284 6.519014 5.651596 6.784246 38 H 11.430549 9.852900 8.139619 7.309686 8.353088 39 H 13.576575 12.120249 10.213668 9.408487 10.341507 40 H 12.356096 11.481277 9.143640 8.407655 8.940231 41 H 9.922868 9.026755 6.719898 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150328 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494093 5.664222 6.081246 5.487404 4.281287 23 C 6.429538 7.627065 8.221846 7.786363 6.640499 24 C 6.543474 7.632160 7.996577 7.391341 6.289056 25 C 7.848117 8.849347 9.095736 8.427542 7.403945 26 C 8.959162 9.998060 10.338823 9.741047 8.707607 27 C 10.183651 11.160537 11.411605 10.768242 9.791991 28 C 10.425173 11.300916 11.382501 10.643288 9.750255 29 C 9.494059 10.304617 10.271432 9.460023 8.610633 30 C 8.171568 9.038191 9.071775 8.280080 7.361720 31 C 11.783896 12.612345 12.633535 11.873577 11.033580 32 H 4.727994 4.846753 5.039877 5.007649 4.812174 33 H 4.037109 5.143729 6.065545 6.028656 5.070151 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842464 3.900620 2.686816 37 H 7.285804 8.490908 9.164011 8.798386 7.666068 38 H 8.994965 10.102152 10.580237 10.072912 8.995719 39 H 11.058386 12.059910 12.371548 11.771299 10.783241 40 H 9.913318 10.626445 10.454254 9.577044 8.820386 41 H 7.513260 8.310552 8.230680 7.364843 6.487234 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397114 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502425 7.732754 9.810360 9.939827 11.272997 33 H 4.633324 5.291255 6.670198 7.267154 8.716175 34 H 3.878535 4.599704 6.240146 6.583236 7.950681 35 H 6.010102 7.079277 9.170706 8.914649 9.955223 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184178 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770901 4.061396 2.659498 2.142540 42 H 2.684594 3.865846 6.051870 5.870066 7.065282 43 H 2.813235 3.526817 5.232936 5.433386 6.755122 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425287 13.664634 13.857841 12.840619 11.518281 33 H 9.578641 10.929134 11.474806 10.773128 9.402136 34 H 8.946390 10.225478 10.606851 9.789133 8.447535 35 H 11.194582 12.223416 12.142972 11.015376 9.868597 36 H 6.234873 7.305223 7.293867 6.206409 4.909553 37 H 2.874555 4.204854 5.250214 5.291669 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260654 9.410580 9.524245 8.513311 7.227980 43 H 7.753534 9.007559 9.373742 8.572757 7.247290 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991983 5.008648 3.572864 0.000000 35 H 13.351941 5.625602 7.021258 4.248734 0.000000 36 H 8.610157 6.653140 5.401912 4.511809 5.828155 37 H 6.580271 10.666583 7.292625 6.987966 10.097971 38 H 4.566925 12.444688 9.315169 8.853409 11.462977 39 H 2.665387 14.558786 11.651956 11.032056 13.184505 40 H 2.667073 13.164987 11.392958 10.308041 11.141456 41 H 4.583015 10.754248 8.960354 7.902978 9.013944 42 H 10.847425 4.578904 3.826683 4.525829 6.122991 43 H 10.749835 5.144614 2.779311 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530819 6.313309 4.946017 4.292149 0.000000 41 H 4.103901 4.788132 4.288538 4.944315 2.472272 42 H 2.671265 7.020531 8.426202 10.337877 8.855471 43 H 3.372047 6.051961 7.701632 9.822249 9.108617 41 42 43 41 H 0.000000 42 H 6.496034 0.000000 43 H 6.740277 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0824801220 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0472883637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000060 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2132 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2768 97. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001062 -0.000000298 -0.000000552 2 9 -0.000001804 0.000002729 0.000000713 3 9 0.000000986 0.000000086 0.000000437 4 8 -0.000001620 0.000000108 -0.000000559 5 1 -0.000001678 0.000000647 -0.000000369 6 7 -0.000002471 -0.000000401 -0.000001071 7 7 -0.000000998 -0.000000567 -0.000000693 8 7 -0.000001203 -0.000000641 -0.000000755 9 7 0.000000611 -0.000000243 0.000000155 10 7 0.000003677 -0.000000752 0.000001093 11 6 -0.000001649 -0.000000356 -0.000000813 12 6 -0.000002207 -0.000000601 -0.000001312 13 6 -0.000000669 -0.000000880 -0.000000785 14 6 -0.000000608 -0.000000059 -0.000000473 15 6 -0.000000607 0.000000714 0.000000155 16 6 -0.000001261 0.000001388 0.000000249 17 6 -0.000001102 0.000002043 0.000000568 18 6 -0.000000216 0.000002246 0.000001030 19 6 0.000000368 0.000001128 0.000000831 20 6 0.000000027 0.000000727 0.000000279 21 6 -0.000000010 -0.000000121 0.000000024 22 6 -0.000000103 -0.000000205 -0.000000155 23 6 -0.000000522 -0.000000340 -0.000000342 24 6 0.000000450 -0.000000403 -0.000000070 25 6 0.000001105 -0.000000492 0.000000249 26 6 0.000000913 -0.000000594 0.000000015 27 6 0.000001560 -0.000000701 0.000000289 28 6 0.000002428 -0.000000587 0.000000707 29 6 0.000002677 -0.000000454 0.000000786 30 6 0.000002013 -0.000000385 0.000000587 31 6 0.000003176 -0.000000708 0.000000852 32 1 -0.000001664 -0.000000208 -0.000000752 33 1 -0.000002549 -0.000000624 -0.000001337 34 1 -0.000001903 0.000001424 -0.000000018 35 1 -0.000000208 0.000002599 0.000001274 36 1 0.000000699 -0.000000179 0.000000171 37 1 -0.000000820 -0.000000420 -0.000000550 38 1 0.000000218 -0.000000630 -0.000000231 39 1 0.000001405 -0.000000767 0.000000157 40 1 0.000003356 -0.000000443 0.000001100 41 1 0.000002164 -0.000000304 0.000000699 42 1 0.000000004 -0.000001096 -0.000000549 43 1 -0.000000900 -0.000001379 -0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003677 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000033 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= -3.64D-11 DEPred=-1.48D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.04886470D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 -0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 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0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11473 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00004 -0.00004 -3.08789 D80 0.05481 -0.00000 0.00000 -0.00004 -0.00004 0.05477 D81 0.06415 -0.00000 0.00000 -0.00004 -0.00004 0.06411 D82 -3.07638 -0.00000 0.00000 -0.00004 -0.00004 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.092075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233581 5.343780 7.762172 2 9 0 -0.194415 7.364142 1.412229 3 9 0 2.991344 10.101034 4.849270 4 8 0 2.755398 5.899211 5.089573 5 1 0 1.812198 5.708048 5.018233 6 7 0 4.877956 6.224333 1.533469 7 7 0 4.822021 8.232282 2.564649 8 7 0 4.703353 7.230570 3.463961 9 7 0 1.900430 7.716658 8.766761 10 7 0 -0.131176 9.169926 15.925973 11 6 0 4.927759 7.576518 1.427347 12 6 0 4.727058 6.045539 2.830285 13 6 0 4.437393 7.514122 4.849482 14 6 0 2.941740 7.292270 5.172582 15 6 0 2.057497 8.057052 4.146136 16 6 0 1.276719 7.346032 3.235945 17 6 0 0.554442 8.056563 2.294870 18 6 0 0.537342 9.448214 2.270988 19 6 0 1.343637 10.155231 3.146614 20 6 0 2.095430 9.442813 4.036932 21 6 0 2.587095 7.820919 6.500032 22 6 0 2.230954 7.104865 7.620928 23 6 0 1.795345 5.502574 9.373657 24 6 0 1.660195 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084018 26 6 0 1.083382 6.438391 12.146892 27 6 0 0.720664 6.909105 13.394989 28 6 0 0.549305 8.281627 13.593527 29 6 0 0.744377 9.176114 12.536726 30 6 0 1.106518 8.695389 11.293537 31 6 0 0.173844 8.771805 14.881147 32 1 0 5.052064 8.090979 0.489002 33 1 0 4.635075 5.108511 3.351010 34 1 0 1.258578 6.267403 3.203876 35 1 0 -0.148978 9.934286 1.583847 36 1 0 2.595202 8.894972 6.619389 37 1 0 1.646570 4.628499 9.985834 38 1 0 1.216299 5.374982 12.012057 39 1 0 0.571038 6.221918 14.214362 40 1 0 0.611063 10.236052 12.695261 41 1 0 1.258961 9.376330 10.469674 42 1 0 4.715619 8.544816 5.032921 43 1 0 5.023338 6.850339 5.481701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092165 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446618 4.551622 0.965017 0.000000 6 N 6.823843 5.200269 5.438994 4.154134 4.670010 7 N 6.485191 5.219805 3.473198 4.011158 4.631507 8 N 5.304184 5.311833 3.617959 2.865251 3.618371 9 N 2.598218 7.655181 4.714030 4.189964 4.253676 10 N 9.320897 14.625787 11.546014 11.681501 11.607760 11 C 7.236969 5.126597 4.672520 4.576506 5.108068 12 C 5.570764 5.288713 4.851396 3.002206 3.660249 13 C 4.248639 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524220 3.609083 2.354641 2.456302 2.517647 16 C 5.040965 2.343182 3.623920 2.777719 2.479169 17 C 6.330095 1.348810 4.079622 4.160378 3.809748 18 C 7.062345 2.369872 3.618818 5.045753 4.812635 19 C 6.726473 3.628205 2.370003 4.886908 4.847674 20 C 5.540630 4.056270 1.376884 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670652 4.151784 2.852438 2.983367 23 C 1.677543 8.414804 6.560970 4.408220 4.360301 24 C 2.557209 8.556296 6.030204 4.879667 4.868672 25 C 3.983338 9.783428 7.036879 6.335878 6.299929 26 C 4.663358 10.850013 8.385139 7.272696 7.202941 27 C 6.038857 12.026262 9.400729 8.610457 8.532528 28 C 6.743325 12.238420 9.259364 9.102746 9.041784 29 C 6.300863 11.310128 8.062339 8.381073 8.348380 30 C 4.997409 10.055094 6.859809 7.001899 6.985817 31 C 8.165395 13.547284 10.504461 10.525737 10.456954 32 H 8.269822 5.376447 5.224829 5.589614 6.057147 33 H 5.028009 5.671923 5.465521 2.679738 3.332823 34 H 4.752028 2.554217 4.517359 2.435547 1.977692 35 H 8.057359 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102451 2.178264 3.367578 3.651476 37 H 2.408502 9.185841 7.625047 5.178569 5.086248 38 H 4.370053 10.876729 8.763097 7.110867 7.027062 39 H 6.720561 12.875761 10.421630 9.388149 9.293725 40 H 7.134582 11.670625 8.200215 9.014036 8.993459 41 H 4.953980 9.391407 5.925815 6.578387 6.593980 42 H 4.884256 6.213842 2.329950 3.293160 4.059226 43 H 3.905511 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204864 1.344026 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349684 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854643 4.635808 12.033011 16 C 4.138301 3.715541 3.436152 5.578199 12.897503 17 C 4.757054 4.279706 4.388906 6.619109 13.693671 18 C 5.456947 4.463541 4.867934 6.859400 13.674172 19 C 5.526808 4.016911 4.465652 6.151644 12.901858 20 C 4.936435 3.326755 3.467504 5.038742 12.098824 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935657 6.809331 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273392 10.441017 9.440605 3.704972 4.818495 27 C 12.587599 11.656251 10.704694 4.844015 3.498975 28 C 12.977467 11.827707 10.998588 5.044045 2.586975 29 C 12.119040 10.814819 10.088295 4.204652 3.500519 30 C 10.751223 9.498048 8.739862 2.823616 4.818354 31 C 14.379805 13.175460 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603868 14.047845 34 H 3.986478 4.119160 3.586336 5.784290 13.122798 35 H 6.247908 5.345056 5.864301 7.791804 14.362491 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658297 3.329761 7.685715 38 H 11.132382 10.508040 9.416618 4.059979 5.615695 39 H 13.392333 12.562970 11.561338 5.803265 3.480441 40 H 12.604993 11.152423 10.535495 4.841790 3.482104 41 H 10.143371 8.746065 8.096180 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000194 3.234113 2.078038 4.614616 11.875703 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982603 3.592242 2.540350 1.555754 0.000000 16 C 4.080961 3.709539 3.552692 2.554554 1.394135 17 C 4.484299 4.662790 4.679487 3.816354 2.384609 18 C 4.846725 5.426300 5.059619 4.341483 2.786105 19 C 4.738309 5.332651 4.409824 3.854222 2.431254 20 C 4.279612 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789602 7.190652 5.612032 4.708107 5.824179 24 C 8.969955 7.610526 5.671271 4.773333 5.745738 25 C 10.326186 9.035971 6.991597 6.140968 7.019842 26 C 11.444790 10.011488 8.103011 7.267986 8.220770 27 C 12.703131 11.331810 9.338405 8.525725 9.415211 28 C 12.949284 11.760148 9.600240 8.809931 9.569654 29 C 11.978217 10.948847 8.688746 7.912515 8.566130 30 C 10.639336 9.578970 7.349556 6.542391 7.238590 31 C 14.318979 13.167671 10.972416 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198781 4.726861 33 H 3.142801 1.075935 2.841031 3.309729 3.996252 34 H 4.281673 3.495589 3.790408 2.785532 2.174619 35 H 5.599717 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918288 6.519020 5.651596 6.784240 38 H 11.430563 9.852920 8.139647 7.309690 8.353073 39 H 13.576587 12.120265 10.213690 9.408490 10.341492 40 H 12.356086 11.481270 9.143629 8.407652 8.940232 41 H 9.922856 9.026746 6.719882 5.935844 6.508862 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973368 4.270903 2.989839 22 C 4.494086 5.664214 6.081239 5.487400 4.281285 23 C 6.429528 7.627053 8.221834 7.786355 6.640495 24 C 6.543463 7.632147 7.996565 7.391333 6.289052 25 C 7.848105 8.849332 9.095722 8.427532 7.403940 26 C 8.959139 9.998030 10.338795 9.741029 8.707597 27 C 10.183628 11.160508 11.411577 10.768223 9.791981 28 C 10.425160 11.300900 11.382485 10.643277 9.750249 29 C 9.494057 10.304615 10.271430 9.460020 8.610631 30 C 8.171568 9.038192 9.071775 8.280080 7.361719 31 C 11.783883 12.612328 12.633518 11.873565 11.033573 32 H 4.727989 4.846746 5.039869 5.007642 4.812168 33 H 4.037115 5.143735 6.065549 6.028659 5.070154 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285793 8.490895 9.164000 8.798379 7.666064 38 H 8.994934 10.102112 10.580200 10.072889 8.995707 39 H 11.058357 12.059871 12.371512 11.771275 10.783229 40 H 9.913323 10.626454 10.454262 9.577048 8.820387 41 H 7.513272 8.310569 8.230696 7.364853 6.487239 42 H 4.061064 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678730 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272998 33 H 4.633327 5.291260 6.670205 7.267161 8.716181 34 H 3.878532 4.599697 6.240135 6.583224 7.950669 35 H 6.010099 7.079269 9.170693 8.914636 9.955206 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827425 2.704206 2.736314 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465569 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051878 5.870074 7.065291 43 H 2.813237 3.526824 5.232947 5.433397 6.755133 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664639 13.857841 12.840613 11.518274 33 H 9.578656 10.929148 11.474813 10.773128 9.402136 34 H 8.946366 10.225455 10.606838 9.789131 8.447536 35 H 11.194548 12.223382 12.142952 11.015374 9.868598 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204856 5.250218 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260675 9.410600 9.524254 8.513306 7.227973 43 H 7.753562 9.007585 9.373754 8.572754 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894432 4.154526 0.000000 34 H 11.991970 5.008643 3.572871 0.000000 35 H 13.351920 5.625595 7.021263 4.248734 0.000000 36 H 8.610157 6.653136 5.401913 4.511808 5.828154 37 H 6.580274 10.666582 7.292631 6.987954 10.097958 38 H 4.566924 12.444700 9.315191 8.853376 11.462931 39 H 2.665387 14.558795 11.651974 11.032026 13.184461 40 H 2.667073 13.164976 11.392953 10.308047 11.141465 41 H 4.583015 10.754236 8.960346 7.902990 9.013963 42 H 10.847433 4.578905 3.826683 4.525831 6.122993 43 H 10.749847 5.144615 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530814 6.313314 4.946017 4.292149 0.000000 41 H 4.103894 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426235 10.337904 8.855457 43 H 3.372047 6.051971 7.701674 9.822284 9.108604 41 42 43 41 H 0.000000 42 H 6.496013 0.000000 43 H 6.740255 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828017239 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476099605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2849. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2849 1716. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2157. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3170 985. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001101 -0.000000177 -0.000000530 2 9 -0.000001829 0.000002683 0.000000623 3 9 0.000000833 -0.000000061 0.000000309 4 8 -0.000001527 0.000000087 -0.000000588 5 1 -0.000001713 0.000000667 -0.000000318 6 7 -0.000002442 -0.000000323 -0.000001220 7 7 -0.000000904 -0.000000564 -0.000000635 8 7 -0.000001306 -0.000000745 -0.000000944 9 7 0.000000657 -0.000000294 0.000000106 10 7 0.000003708 -0.000000757 0.000001072 11 6 -0.000001699 -0.000000361 -0.000000865 12 6 -0.000002146 -0.000000546 -0.000001019 13 6 -0.000000687 -0.000000872 -0.000000640 14 6 -0.000000783 -0.000000108 -0.000000257 15 6 -0.000000512 0.000000734 0.000000172 16 6 -0.000001275 0.000001383 0.000000167 17 6 -0.000001128 0.000002084 0.000000642 18 6 -0.000000342 0.000001993 0.000000893 19 6 0.000000421 0.000001463 0.000000894 20 6 0.000000305 0.000000751 0.000000513 21 6 0.000000028 -0.000000168 -0.000000093 22 6 -0.000000043 -0.000000243 -0.000000161 23 6 -0.000000480 -0.000000377 -0.000000425 24 6 0.000000407 -0.000000351 0.000000011 25 6 0.000001122 -0.000000430 0.000000178 26 6 0.000000912 -0.000000591 0.000000078 27 6 0.000001578 -0.000000620 0.000000289 28 6 0.000002470 -0.000000641 0.000000623 29 6 0.000002650 -0.000000500 0.000000840 30 6 0.000001988 -0.000000419 0.000000578 31 6 0.000003124 -0.000000694 0.000000876 32 1 -0.000001655 -0.000000215 -0.000000770 33 1 -0.000002585 -0.000000648 -0.000001340 34 1 -0.000001936 0.000001414 -0.000000044 35 1 -0.000000241 0.000002661 0.000001238 36 1 0.000000688 -0.000000196 0.000000182 37 1 -0.000000840 -0.000000413 -0.000000538 38 1 0.000000243 -0.000000644 -0.000000238 39 1 0.000001418 -0.000000775 0.000000165 40 1 0.000003342 -0.000000439 0.000001095 41 1 0.000002146 -0.000000297 0.000000697 42 1 -0.000000003 -0.000001078 -0.000000557 43 1 -0.000000865 -0.000001372 -0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000023 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= -6.37D-12 DEPred=-6.09D-12 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-7.39033863D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75916 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08789 0.00000 0.00000 0.00004 0.00004 -3.08785 D80 0.05477 0.00000 0.00000 0.00004 0.00004 0.05481 D81 0.06411 0.00000 0.00000 0.00004 0.00004 0.06415 D82 -3.07642 0.00000 0.00000 0.00004 0.00004 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.830157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233564 5.343779 7.762169 2 9 0 -0.194405 7.364163 1.412211 3 9 0 2.991350 10.101033 4.849274 4 8 0 2.755380 5.899210 5.089570 5 1 0 1.812180 5.708053 5.018229 6 7 0 4.877957 6.224324 1.533475 7 7 0 4.822032 8.232272 2.564658 8 7 0 4.703350 7.230560 3.463967 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131160 9.169924 15.925980 11 6 0 4.927772 7.576508 1.427355 12 6 0 4.727050 6.045530 2.830290 13 6 0 4.437386 7.514112 4.849487 14 6 0 2.941730 7.292269 5.172580 15 6 0 2.057496 8.057057 4.146131 16 6 0 1.276719 7.346042 3.235935 17 6 0 0.554451 8.056579 2.294857 18 6 0 0.537358 9.448230 2.270978 19 6 0 1.343652 10.155241 3.146609 20 6 0 2.095437 9.442818 4.036930 21 6 0 2.587085 7.820918 6.500030 22 6 0 2.230943 7.104865 7.620927 23 6 0 1.795332 5.502574 9.373656 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083430 6.438394 12.146905 27 6 0 0.720717 6.909108 13.395003 28 6 0 0.549312 8.281625 13.593530 29 6 0 0.744334 9.176109 12.536717 30 6 0 1.106472 8.695385 11.293528 31 6 0 0.173856 8.771803 14.881152 32 1 0 5.052088 8.090970 0.489011 33 1 0 4.635055 5.108502 3.351013 34 1 0 1.258573 6.267413 3.203864 35 1 0 -0.148956 9.934306 1.583834 36 1 0 2.595195 8.894971 6.619388 37 1 0 1.646552 4.628499 9.985832 38 1 0 1.216386 5.374989 12.012078 39 1 0 0.571129 6.221923 14.214386 40 1 0 0.610985 10.236044 12.695245 41 1 0 1.258877 9.376324 10.469655 42 1 0 4.715616 8.544805 5.032928 43 1 0 5.023325 6.850327 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446622 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438997 4.154136 4.670015 7 N 6.485190 5.219807 3.473203 4.011161 4.631512 8 N 5.304180 5.311831 3.617960 2.865251 3.618373 9 N 2.598219 7.655192 4.714028 4.189964 4.253677 10 N 9.320896 14.625808 11.546014 11.681501 11.607762 11 C 7.236968 5.126599 4.672525 4.576509 5.108074 12 C 5.570760 5.288710 4.851398 3.002206 3.660251 13 C 4.248634 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951780 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040973 2.343182 3.623920 2.777719 2.479173 17 C 6.330103 1.348810 4.079622 4.160378 3.809752 18 C 7.062352 2.369872 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843826 2.389704 2.694515 22 C 1.766743 6.670660 4.151783 2.852439 2.983367 23 C 1.677543 8.414818 6.560968 4.408220 4.360303 24 C 2.557208 8.556310 6.030202 4.879667 4.868673 25 C 3.983338 9.783445 7.036878 6.335879 6.299930 26 C 4.663357 10.850049 8.385135 7.272696 7.202950 27 C 6.038856 12.026298 9.400726 8.610457 8.532536 28 C 6.743324 12.238439 9.259363 9.102746 9.041786 29 C 6.300862 11.310129 8.062341 8.381073 8.348375 30 C 4.997409 10.055091 6.859812 7.001899 6.985810 31 C 8.165394 13.547304 10.504461 10.525737 10.456955 32 H 8.269822 5.376452 5.224834 5.589617 6.057154 33 H 5.028003 5.671917 5.465521 2.679735 3.332821 34 H 4.752036 2.554217 4.517358 2.435547 1.977697 35 H 8.057367 2.576268 4.533478 6.083367 5.788121 36 H 3.748025 6.102453 2.178262 3.367578 3.651474 37 H 2.408502 9.185856 7.625046 5.178570 5.086250 38 H 4.370052 10.876779 8.763090 7.110867 7.027078 39 H 6.720560 12.875808 10.421625 9.388150 9.293738 40 H 7.134581 11.670613 8.200220 9.014036 8.993449 41 H 4.953979 9.391385 5.925820 6.578386 6.593967 42 H 4.884251 6.213840 2.329950 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017666 0.000000 10 N 15.521341 14.280695 13.506864 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671427 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189737 2.854643 4.635813 12.033018 16 C 4.138301 3.715543 3.436151 5.578207 12.897516 17 C 4.757054 4.279709 4.388905 6.619118 13.693688 18 C 5.456948 4.463545 4.867933 6.859409 13.674190 19 C 5.526810 4.016915 4.465652 6.151649 12.901870 20 C 4.936437 3.326760 3.467504 5.038746 12.098831 21 C 5.697708 4.544377 3.747636 2.370747 9.902384 22 C 6.696201 5.792292 4.838275 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970600 6.993616 1.333216 6.837680 25 C 10.265276 9.271426 8.354731 2.431135 5.370336 26 C 11.273383 10.441006 9.440591 3.704971 4.818495 27 C 12.587590 11.656240 10.704680 4.844014 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119043 10.814824 10.088299 4.204654 3.500518 30 C 10.751227 9.498055 8.739867 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603863 14.047838 34 H 3.986477 4.119162 3.586334 5.784297 13.122810 35 H 6.247908 5.345059 5.864300 7.791814 14.362512 36 H 6.181413 4.673202 4.143822 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685711 38 H 11.132367 10.508021 9.416595 4.059976 5.615696 39 H 13.392321 12.562955 11.561319 5.803264 3.480441 40 H 12.605001 11.152435 10.535505 4.841791 3.482103 41 H 10.143380 8.746080 8.096194 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748962 11.939037 43 H 4.000195 3.234112 2.078038 4.614608 11.875692 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982607 3.592241 2.540349 1.555753 0.000000 16 C 4.080964 3.709537 3.552691 2.554554 1.394135 17 C 4.484302 4.662787 4.679486 3.816355 2.384609 18 C 4.846729 5.426298 5.059619 4.341483 2.786106 19 C 4.738314 5.332651 4.409824 3.854222 2.431254 20 C 4.279617 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498406 1.472198 2.424266 22 C 6.771681 5.504811 3.566055 2.556314 3.607070 23 C 8.789600 7.190647 5.612025 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991590 6.140968 7.019848 26 C 11.444781 10.011475 8.102993 7.267983 8.220782 27 C 12.703123 11.331798 9.338389 8.525723 9.415222 28 C 12.949283 11.760143 9.600233 8.809931 9.569660 29 C 11.978222 10.948849 8.688750 7.912517 8.566131 30 C 10.639341 9.578973 7.349561 6.542393 7.238590 31 C 14.318977 13.167666 10.972410 10.203260 10.922438 32 H 1.077318 3.125869 4.441213 5.198784 4.726866 33 H 3.142801 1.075935 2.841031 3.309727 3.996248 34 H 4.281675 3.495586 3.790407 2.785532 2.174619 35 H 5.599720 6.360162 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519014 5.651596 6.784245 38 H 11.430549 9.852900 8.139619 7.309686 8.353088 39 H 13.576575 12.120249 10.213668 9.408487 10.341506 40 H 12.356096 11.481278 9.143641 8.407655 8.940230 41 H 9.922869 9.026756 6.719899 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270905 2.989840 22 C 4.494092 5.664221 6.081246 5.487404 4.281287 23 C 6.429537 7.627064 8.221845 7.786362 6.640499 24 C 6.543473 7.632159 7.996576 7.391341 6.289056 25 C 7.848116 8.849346 9.095735 8.427541 7.403945 26 C 8.959161 9.998059 10.338822 9.741047 8.707606 27 C 10.183650 11.160536 11.411604 10.768241 9.791990 28 C 10.425172 11.300915 11.382500 10.643288 9.750255 29 C 9.494058 10.304616 10.271431 9.460022 8.610633 30 C 8.171567 9.038190 9.071774 8.280080 7.361720 31 C 11.783895 12.612344 12.633535 11.873577 11.033580 32 H 4.727993 4.846752 5.039876 5.007649 4.812173 33 H 4.037109 5.143730 6.065545 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842464 3.900620 2.686816 37 H 7.285803 8.490907 9.164010 8.798386 7.666068 38 H 8.994964 10.102151 10.580237 10.072912 8.995719 39 H 11.058385 12.059909 12.371548 11.771299 10.783241 40 H 9.913317 10.626444 10.454253 9.577044 8.820386 41 H 7.513260 8.310551 8.230679 7.364843 6.487234 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272997 33 H 4.633324 5.291255 6.670198 7.267154 8.716175 34 H 3.878535 4.599703 6.240145 6.583234 7.950680 35 H 6.010102 7.079276 9.170705 8.914649 9.955222 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184178 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770901 4.061396 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870067 7.065283 43 H 2.813235 3.526817 5.232936 5.433386 6.755122 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425286 13.664634 13.857841 12.840619 11.518281 33 H 9.578641 10.929134 11.474806 10.773129 9.402137 34 H 8.946389 10.225477 10.606849 9.789131 8.447534 35 H 11.194581 12.223415 12.142971 11.015375 9.868596 36 H 6.234873 7.305223 7.293867 6.206409 4.909553 37 H 2.874554 4.204854 5.250214 5.291669 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260654 9.410581 9.524246 8.513312 7.227981 43 H 7.753535 9.007559 9.373743 8.572758 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991982 5.008647 3.572865 0.000000 35 H 13.351940 5.625601 7.021259 4.248734 0.000000 36 H 8.610157 6.653140 5.401912 4.511808 5.828155 37 H 6.580271 10.666582 7.292625 6.987964 10.097970 38 H 4.566925 12.444687 9.315169 8.853408 11.462976 39 H 2.665387 14.558786 11.651956 11.032055 13.184505 40 H 2.667073 13.164987 11.392958 10.308040 11.141455 41 H 4.583015 10.754248 8.960354 7.902977 9.013943 42 H 10.847426 4.578904 3.826683 4.525829 6.122991 43 H 10.749836 5.144614 2.779311 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530819 6.313309 4.946017 4.292149 0.000000 41 H 4.103901 4.788132 4.288538 4.944315 2.472272 42 H 2.671265 7.020531 8.426202 10.337878 8.855472 43 H 3.372047 6.051961 7.701632 9.822250 9.108618 41 42 43 41 H 0.000000 42 H 6.496035 0.000000 43 H 6.740278 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825314467 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473396873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2470. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2470. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2471 2411. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001065 -0.000000291 -0.000000573 2 9 -0.000001808 0.000002721 0.000000690 3 9 0.000000926 0.000000043 0.000000378 4 8 -0.000001607 0.000000082 -0.000000567 5 1 -0.000001689 0.000000646 -0.000000354 6 7 -0.000002469 -0.000000383 -0.000001096 7 7 -0.000000980 -0.000000573 -0.000000679 8 7 -0.000001218 -0.000000662 -0.000000782 9 7 0.000000623 -0.000000249 0.000000137 10 7 0.000003683 -0.000000754 0.000001084 11 6 -0.000001660 -0.000000354 -0.000000832 12 6 -0.000002193 -0.000000589 -0.000001256 13 6 -0.000000662 -0.000000876 -0.000000773 14 6 -0.000000628 -0.000000040 -0.000000389 15 6 -0.000000599 0.000000735 0.000000136 16 6 -0.000001261 0.000001394 0.000000253 17 6 -0.000001119 0.000002042 0.000000572 18 6 -0.000000245 0.000002202 0.000000992 19 6 0.000000376 0.000001195 0.000000845 20 6 0.000000113 0.000000737 0.000000358 21 6 -0.000000000 -0.000000122 -0.000000041 22 6 -0.000000101 -0.000000220 -0.000000129 23 6 -0.000000515 -0.000000343 -0.000000337 24 6 0.000000440 -0.000000396 -0.000000047 25 6 0.000001108 -0.000000481 0.000000232 26 6 0.000000909 -0.000000593 0.000000042 27 6 0.000001565 -0.000000698 0.000000279 28 6 0.000002434 -0.000000586 0.000000696 29 6 0.000002677 -0.000000469 0.000000788 30 6 0.000002007 -0.000000384 0.000000593 31 6 0.000003164 -0.000000703 0.000000866 32 1 -0.000001661 -0.000000209 -0.000000756 33 1 -0.000002555 -0.000000629 -0.000001339 34 1 -0.000001909 0.000001417 -0.000000030 35 1 -0.000000209 0.000002615 0.000001276 36 1 0.000000698 -0.000000183 0.000000170 37 1 -0.000000826 -0.000000426 -0.000000543 38 1 0.000000222 -0.000000635 -0.000000232 39 1 0.000001406 -0.000000771 0.000000158 40 1 0.000003353 -0.000000439 0.000001099 41 1 0.000002162 -0.000000303 0.000000697 42 1 0.000000004 -0.000001090 -0.000000548 43 1 -0.000000892 -0.000001377 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003683 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000023 Search for a local minimum. Step number 153 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 2.68D-11 DEPred=-5.83D-12 R=-4.60D+00 Trust test=-4.60D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-5.48922987D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00003 -0.00003 -3.08788 D80 0.05481 -0.00000 0.00000 -0.00003 -0.00003 0.05478 D81 0.06415 -0.00000 0.00000 -0.00003 -0.00003 0.06412 D82 -3.07638 -0.00000 0.00000 -0.00003 -0.00003 -3.07641 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-3.383456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233577 5.343779 7.762171 2 9 0 -0.194413 7.364148 1.412225 3 9 0 2.991346 10.101034 4.849271 4 8 0 2.755394 5.899210 5.089572 5 1 0 1.812194 5.708049 5.018232 6 7 0 4.877955 6.224331 1.533470 7 7 0 4.822023 8.232279 2.564651 8 7 0 4.703352 7.230567 3.463962 9 7 0 1.900429 7.716658 8.766761 10 7 0 -0.131173 9.169926 15.925974 11 6 0 4.927761 7.576515 1.427349 12 6 0 4.727056 6.045537 2.830285 13 6 0 4.437392 7.514119 4.849483 14 6 0 2.941738 7.292270 5.172581 15 6 0 2.057497 8.057053 4.146135 16 6 0 1.276719 7.346035 3.235943 17 6 0 0.554444 8.056567 2.294867 18 6 0 0.537346 9.448218 2.270986 19 6 0 1.343641 10.155234 3.146613 20 6 0 2.095432 9.442815 4.036932 21 6 0 2.587094 7.820919 6.500032 22 6 0 2.230952 7.104865 7.620928 23 6 0 1.795342 5.502574 9.373657 24 6 0 1.660193 6.847936 9.749144 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083394 6.438392 12.146895 27 6 0 0.720677 6.909106 13.394993 28 6 0 0.549306 8.281626 13.593527 29 6 0 0.744365 9.176112 12.536723 30 6 0 1.106506 8.695388 11.293535 31 6 0 0.173846 8.771805 14.881148 32 1 0 5.052069 8.090977 0.489003 33 1 0 4.635071 5.108509 3.351010 34 1 0 1.258577 6.267406 3.203874 35 1 0 -0.148973 9.934291 1.583845 36 1 0 2.595201 8.894972 6.619389 37 1 0 1.646565 4.628499 9.985833 38 1 0 1.216321 5.374984 12.012063 39 1 0 0.571060 6.221920 14.214368 40 1 0 0.611042 10.236050 12.695256 41 1 0 1.258939 9.376328 10.469669 42 1 0 4.715619 8.544813 5.032922 43 1 0 5.023335 6.850336 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438994 4.154135 4.670011 7 N 6.485191 5.219805 3.473199 4.011159 4.631508 8 N 5.304183 5.311833 3.617959 2.865251 3.618371 9 N 2.598219 7.655183 4.714030 4.189964 4.253676 10 N 9.320897 14.625791 11.546014 11.681501 11.607761 11 C 7.236969 5.126597 4.672521 4.576507 5.108069 12 C 5.570763 5.288713 4.851397 3.002206 3.660250 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479170 17 C 6.330096 1.348810 4.079622 4.160378 3.809749 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843828 2.389704 2.694516 22 C 1.766743 6.670653 4.151784 2.852438 2.983367 23 C 1.677543 8.414807 6.560970 4.408220 4.360301 24 C 2.557209 8.556298 6.030204 4.879667 4.868672 25 C 3.983338 9.783431 7.036879 6.335878 6.299929 26 C 4.663358 10.850021 8.385138 7.272696 7.202943 27 C 6.038857 12.026270 9.400728 8.610457 8.532529 28 C 6.743325 12.238423 9.259364 9.102746 9.041785 29 C 6.300863 11.310127 8.062340 8.381073 8.348379 30 C 4.997409 10.055092 6.859810 7.001899 6.985815 31 C 8.165395 13.547287 10.504461 10.525737 10.456954 32 H 8.269822 5.376448 5.224830 5.589615 6.057148 33 H 5.028008 5.671922 5.465521 2.679737 3.332823 34 H 4.752030 2.554217 4.517359 2.435547 1.977693 35 H 8.057361 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408502 9.185844 7.625047 5.178569 5.086248 38 H 4.370053 10.876741 8.763096 7.110867 7.027066 39 H 6.720561 12.875772 10.421629 9.388149 9.293728 40 H 7.134582 11.670620 8.200217 9.014036 8.993456 41 H 4.953980 9.391400 5.925817 6.578386 6.593976 42 H 4.884255 6.213842 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017669 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438327 12 C 1.317751 2.204864 1.344026 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258234 3.349685 2.454887 3.765974 11.340364 15 C 4.259093 3.189734 2.854643 4.635809 12.033012 16 C 4.138301 3.715541 3.436152 5.578201 12.897505 17 C 4.757054 4.279706 4.388906 6.619110 13.693674 18 C 5.456947 4.463542 4.867934 6.859402 13.674175 19 C 5.526808 4.016911 4.465651 6.151645 12.901860 20 C 4.936436 3.326756 3.467504 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455292 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970603 6.993620 1.333216 6.837680 25 C 10.265278 9.271428 8.354735 2.431134 5.370337 26 C 11.273390 10.441015 9.440602 3.704972 4.818495 27 C 12.587597 11.656248 10.704691 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119041 10.814820 10.088296 4.204653 3.500519 30 C 10.751224 9.498050 8.739863 2.823617 4.818354 31 C 14.379804 13.175459 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047844 34 H 3.986478 4.119161 3.586335 5.784291 13.122800 35 H 6.247908 5.345056 5.864301 7.791806 14.362495 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839950 7.658297 3.329761 7.685714 38 H 11.132379 10.508036 9.416613 4.059978 5.615695 39 H 13.392331 12.562967 11.561334 5.803265 3.480441 40 H 12.604995 11.152427 10.535498 4.841790 3.482104 41 H 10.143373 8.746069 8.096184 2.462907 5.634384 42 H 4.202042 2.490254 2.046712 4.748967 11.939043 43 H 4.000194 3.234112 2.078038 4.614615 11.875701 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540350 1.555754 0.000000 16 C 4.080961 3.709539 3.552692 2.554554 1.394135 17 C 4.484299 4.662789 4.679486 3.816355 2.384609 18 C 4.846725 5.426300 5.059619 4.341483 2.786105 19 C 4.738309 5.332651 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504813 3.566059 2.556314 3.607068 23 C 8.789602 7.190652 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991596 6.140968 7.019843 26 C 11.444788 10.011485 8.103007 7.267985 8.220773 27 C 12.703129 11.331808 9.338402 8.525724 9.415213 28 C 12.949284 11.760147 9.600239 8.809931 9.569655 29 C 11.978218 10.948848 8.688747 7.912515 8.566130 30 C 10.639337 9.578971 7.349558 6.542392 7.238590 31 C 14.318978 13.167671 10.972415 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495589 3.790408 2.785532 2.174619 35 H 5.599717 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918288 6.519019 5.651596 6.784241 38 H 11.430560 9.852915 8.139640 7.309689 8.353077 39 H 13.576584 12.120262 10.213685 9.408489 10.341495 40 H 12.356089 11.481273 9.143633 8.407653 8.940231 41 H 9.922859 9.026748 6.719886 5.935845 6.508860 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384451 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270903 2.989839 22 C 4.494087 5.664216 6.081240 5.487400 4.281285 23 C 6.429529 7.627055 8.221837 7.786357 6.640496 24 C 6.543465 7.632149 7.996567 7.391335 6.289053 25 C 7.848107 8.849335 9.095725 8.427534 7.403941 26 C 8.959144 9.998036 10.338801 9.741033 8.707599 27 C 10.183633 11.160514 11.411583 10.768227 9.791983 28 C 10.425162 11.300902 11.382487 10.643279 9.750250 29 C 9.494056 10.304614 10.271429 9.460020 8.610631 30 C 8.171567 9.038190 9.071774 8.280079 7.361719 31 C 11.783885 12.612330 12.633521 11.873567 11.033574 32 H 4.727989 4.846747 5.039870 5.007643 4.812168 33 H 4.037114 5.143734 6.065549 6.028658 5.070154 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686817 37 H 7.285795 8.490897 9.164002 8.798380 7.666064 38 H 8.994941 10.102121 10.580209 10.072894 8.995710 39 H 11.058364 12.059880 12.371520 11.771280 10.783231 40 H 9.913320 10.626450 10.454258 9.577046 8.820386 41 H 7.513268 8.310563 8.230690 7.364850 6.487237 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092594 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272998 33 H 4.633326 5.291259 6.670204 7.267160 8.716180 34 H 3.878533 4.599698 6.240137 6.583226 7.950671 35 H 6.010100 7.079270 9.170695 8.914638 9.955209 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870073 7.065289 43 H 2.813236 3.526823 5.232945 5.433395 6.755131 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425291 13.664638 13.857841 12.840615 11.518276 33 H 9.578653 10.929145 11.474812 10.773129 9.402136 34 H 8.946371 10.225459 10.606840 9.789130 8.447535 35 H 11.194556 12.223389 12.142956 11.015373 9.868596 36 H 6.234876 7.305225 7.293866 6.206406 4.909551 37 H 2.874555 4.204855 5.250217 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260670 9.410596 9.524252 8.513308 7.227976 43 H 7.753556 9.007579 9.373752 8.572756 7.247287 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894431 4.154526 0.000000 34 H 11.991972 5.008644 3.572870 0.000000 35 H 13.351923 5.625595 7.021262 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666583 7.292630 6.987956 10.097960 38 H 4.566924 12.444697 9.315186 8.853383 11.462942 39 H 2.665387 14.558793 11.651970 11.032032 13.184471 40 H 2.667073 13.164979 11.392955 10.308044 11.141461 41 H 4.583015 10.754238 8.960349 7.902985 9.013956 42 H 10.847431 4.578904 3.826683 4.525830 6.122993 43 H 10.749845 5.144615 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530815 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426227 10.337898 8.855461 43 H 3.372047 6.051969 7.701664 9.822276 9.108609 41 42 43 41 H 0.000000 42 H 6.496019 0.000000 43 H 6.740262 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827434843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475517216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1690 218. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001097 -0.000000198 -0.000000534 2 9 -0.000001816 0.000002699 0.000000646 3 9 0.000000852 -0.000000039 0.000000329 4 8 -0.000001536 0.000000080 -0.000000590 5 1 -0.000001710 0.000000666 -0.000000324 6 7 -0.000002447 -0.000000334 -0.000001193 7 7 -0.000000913 -0.000000556 -0.000000643 8 7 -0.000001297 -0.000000738 -0.000000926 9 7 0.000000658 -0.000000299 0.000000093 10 7 0.000003706 -0.000000758 0.000001070 11 6 -0.000001695 -0.000000361 -0.000000855 12 6 -0.000002151 -0.000000556 -0.000001059 13 6 -0.000000688 -0.000000873 -0.000000659 14 6 -0.000000770 -0.000000076 -0.000000262 15 6 -0.000000530 0.000000695 0.000000159 16 6 -0.000001271 0.000001407 0.000000178 17 6 -0.000001125 0.000002065 0.000000634 18 6 -0.000000346 0.000001977 0.000000894 19 6 0.000000403 0.000001500 0.000000872 20 6 0.000000296 0.000000708 0.000000507 21 6 0.000000022 -0.000000175 -0.000000087 22 6 -0.000000049 -0.000000211 -0.000000153 23 6 -0.000000485 -0.000000378 -0.000000412 24 6 0.000000411 -0.000000352 -0.000000003 25 6 0.000001120 -0.000000440 0.000000190 26 6 0.000000911 -0.000000591 0.000000069 27 6 0.000001577 -0.000000637 0.000000283 28 6 0.000002466 -0.000000633 0.000000632 29 6 0.000002655 -0.000000493 0.000000830 30 6 0.000001992 -0.000000415 0.000000577 31 6 0.000003126 -0.000000691 0.000000886 32 1 -0.000001656 -0.000000213 -0.000000768 33 1 -0.000002580 -0.000000644 -0.000001341 34 1 -0.000001931 0.000001418 -0.000000039 35 1 -0.000000233 0.000002659 0.000001246 36 1 0.000000689 -0.000000195 0.000000182 37 1 -0.000000837 -0.000000412 -0.000000541 38 1 0.000000240 -0.000000642 -0.000000237 39 1 0.000001416 -0.000000775 0.000000165 40 1 0.000003345 -0.000000438 0.000001097 41 1 0.000002150 -0.000000298 0.000000698 42 1 -0.000000003 -0.000001079 -0.000000556 43 1 -0.000000867 -0.000001373 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003706 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000017 Search for a local minimum. Step number 154 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -3.18D-11 DEPred=-3.38D-12 R= 9.41D+00 Trust test= 9.41D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.71324369D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 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2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08788 0.00000 0.00000 0.00003 0.00003 -3.08785 D80 0.05478 0.00000 0.00000 0.00003 0.00003 0.05481 D81 0.06412 0.00000 0.00000 0.00003 0.00003 0.06415 D82 -3.07641 0.00000 0.00000 0.00003 0.00003 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-2.599977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233565 5.343779 7.762169 2 9 0 -0.194406 7.364161 1.412213 3 9 0 2.991350 10.101033 4.849274 4 8 0 2.755382 5.899210 5.089570 5 1 0 1.812182 5.708053 5.018230 6 7 0 4.877957 6.224325 1.533475 7 7 0 4.822031 8.232273 2.564657 8 7 0 4.703350 7.230560 3.463966 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131162 9.169924 15.925979 11 6 0 4.927771 7.576509 1.427354 12 6 0 4.727051 6.045531 2.830289 13 6 0 4.437387 7.514113 4.849487 14 6 0 2.941731 7.292269 5.172580 15 6 0 2.057496 8.057056 4.146132 16 6 0 1.276719 7.346042 3.235936 17 6 0 0.554450 8.056577 2.294859 18 6 0 0.537356 9.448229 2.270979 19 6 0 1.343651 10.155241 3.146610 20 6 0 2.095436 9.442818 4.036930 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230944 7.104865 7.620927 23 6 0 1.795333 5.502574 9.373656 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083425 6.438394 12.146904 27 6 0 0.720712 6.909108 13.395002 28 6 0 0.549311 8.281625 13.593530 29 6 0 0.744337 9.176109 12.536718 30 6 0 1.106475 8.695385 11.293529 31 6 0 0.173854 8.771803 14.881152 32 1 0 5.052085 8.090970 0.489010 33 1 0 4.635058 5.108503 3.351013 34 1 0 1.258573 6.267413 3.203866 35 1 0 -0.148958 9.934304 1.583835 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646554 4.628499 9.985832 38 1 0 1.216378 5.374988 12.012076 39 1 0 0.571121 6.221923 14.214384 40 1 0 0.610991 10.236045 12.695246 41 1 0 1.258884 9.376324 10.469657 42 1 0 4.715616 8.544806 5.032927 43 1 0 5.023326 6.850328 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446622 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154135 4.670014 7 N 6.485190 5.219807 3.473202 4.011160 4.631512 8 N 5.304180 5.311831 3.617960 2.865251 3.618372 9 N 2.598219 7.655190 4.714029 4.189964 4.253677 10 N 9.320897 14.625806 11.546014 11.681501 11.607762 11 C 7.236968 5.126598 4.672524 4.576508 5.108073 12 C 5.570760 5.288710 4.851398 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951780 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479173 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694515 22 C 1.766743 6.670659 4.151783 2.852438 2.983367 23 C 1.677543 8.414817 6.560969 4.408220 4.360303 24 C 2.557208 8.556308 6.030202 4.879667 4.868673 25 C 3.983338 9.783443 7.036878 6.335878 6.299930 26 C 4.663357 10.850045 8.385136 7.272696 7.202949 27 C 6.038856 12.026294 9.400726 8.610457 8.532535 28 C 6.743324 12.238437 9.259363 9.102746 9.041786 29 C 6.300862 11.310128 8.062341 8.381072 8.348375 30 C 4.997409 10.055091 6.859812 7.001899 6.985811 31 C 8.165395 13.547302 10.504461 10.525737 10.456955 32 H 8.269822 5.376451 5.224834 5.589617 6.057153 33 H 5.028004 5.671918 5.465521 2.679735 3.332822 34 H 4.752035 2.554217 4.517358 2.435547 1.977696 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178262 3.367578 3.651475 37 H 2.408502 9.185854 7.625046 5.178570 5.086250 38 H 4.370052 10.876775 8.763091 7.110867 7.027077 39 H 6.720560 12.875804 10.421626 9.388150 9.293737 40 H 7.134581 11.670613 8.200220 9.014036 8.993450 41 H 4.953979 9.391386 5.925820 6.578386 6.593968 42 H 4.884251 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033017 16 C 4.138301 3.715543 3.436151 5.578206 12.897514 17 C 4.757054 4.279709 4.388905 6.619117 13.693687 18 C 5.456948 4.463545 4.867933 6.859408 13.674188 19 C 5.526810 4.016914 4.465652 6.151649 12.901869 20 C 4.936437 3.326759 3.467504 5.038745 12.098830 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273383 10.441007 9.440592 3.704971 4.818495 27 C 12.587591 11.656241 10.704682 4.844014 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119043 10.814824 10.088298 4.204654 3.500518 30 C 10.751226 9.498054 8.739866 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603864 14.047839 34 H 3.986477 4.119162 3.586334 5.784296 13.122809 35 H 6.247908 5.345059 5.864300 7.791813 14.362510 36 H 6.181413 4.673201 4.143822 2.546044 9.701612 37 H 9.188633 8.839948 7.658293 3.329761 7.685711 38 H 11.132368 10.508023 9.416597 4.059976 5.615696 39 H 13.392322 12.562957 11.561321 5.803264 3.480441 40 H 12.605000 11.152435 10.535505 4.841791 3.482103 41 H 10.143379 8.746079 8.096193 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484302 4.662788 4.679486 3.816354 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190648 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019847 26 C 11.444782 10.011476 8.102995 7.267984 8.220780 27 C 12.703124 11.331799 9.338390 8.525723 9.415221 28 C 12.949283 11.760144 9.600234 8.809931 9.569660 29 C 11.978222 10.948849 8.688750 7.912516 8.566131 30 C 10.639341 9.578973 7.349561 6.542393 7.238590 31 C 14.318977 13.167667 10.972411 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281674 3.495586 3.790407 2.785532 2.174619 35 H 5.599719 6.360163 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519015 5.651596 6.784245 38 H 11.430550 9.852901 8.139622 7.309686 8.353086 39 H 13.576576 12.120251 10.213670 9.408488 10.341505 40 H 12.356095 11.481277 9.143640 8.407655 8.940230 41 H 9.922868 9.026755 6.719898 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494091 5.664220 6.081245 5.487403 4.281287 23 C 6.429536 7.627063 8.221844 7.786361 6.640498 24 C 6.543472 7.632157 7.996575 7.391340 6.289056 25 C 7.848115 8.849344 9.095734 8.427540 7.403944 26 C 8.959159 9.998056 10.338819 9.741045 8.707605 27 C 10.183647 11.160534 11.411601 10.768239 9.791990 28 C 10.425171 11.300913 11.382498 10.643287 9.750255 29 C 9.494057 10.304615 10.271431 9.460022 8.610633 30 C 8.171567 9.038189 9.071774 8.280080 7.361720 31 C 11.783894 12.612342 12.633533 11.873576 11.033579 32 H 4.727992 4.846751 5.039875 5.007648 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686816 37 H 7.285802 8.490906 9.164009 8.798385 7.666067 38 H 8.994961 10.102148 10.580233 10.072910 8.995718 39 H 11.058382 12.059905 12.371544 11.771296 10.783240 40 H 9.913317 10.626445 10.454254 9.577044 8.820386 41 H 7.513260 8.310552 8.230680 7.364843 6.487234 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272997 33 H 4.633325 5.291256 6.670199 7.267155 8.716175 34 H 3.878534 4.599702 6.240144 6.583233 7.950679 35 H 6.010101 7.079275 9.170704 8.914647 9.955220 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232938 5.433388 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425287 13.664634 13.857841 12.840619 11.518280 33 H 9.578643 10.929135 11.474806 10.773129 9.402137 34 H 8.946387 10.225474 10.606848 9.789131 8.447534 35 H 11.194578 12.223412 12.142969 11.015375 9.868596 36 H 6.234874 7.305223 7.293867 6.206409 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260656 9.410583 9.524247 8.513312 7.227981 43 H 7.753538 9.007562 9.373744 8.572758 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991980 5.008646 3.572866 0.000000 35 H 13.351938 5.625600 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828155 37 H 6.580271 10.666582 7.292625 6.987963 10.097969 38 H 4.566925 12.444688 9.315171 8.853405 11.462972 39 H 2.665387 14.558787 11.651957 11.032052 13.184500 40 H 2.667073 13.164986 11.392958 10.308040 11.141455 41 H 4.583015 10.754247 8.960354 7.902977 9.013944 42 H 10.847427 4.578904 3.826683 4.525829 6.122992 43 H 10.749837 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585781 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530819 6.313310 4.946017 4.292149 0.000000 41 H 4.103901 4.788133 4.288538 4.944315 2.472272 42 H 2.671265 7.020532 8.426205 10.337881 8.855471 43 H 3.372047 6.051962 7.701636 9.822253 9.108618 41 42 43 41 H 0.000000 42 H 6.496034 0.000000 43 H 6.740276 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825718508 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473800907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2768 97. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2471 2411. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001115 -0.000000250 -0.000000390 2 9 -0.000001811 0.000002702 0.000000664 3 9 0.000000958 0.000000105 0.000000424 4 8 -0.000001627 0.000000083 -0.000000575 5 1 -0.000001670 0.000000637 -0.000000358 6 7 -0.000002465 -0.000000376 -0.000001121 7 7 -0.000000965 -0.000000590 -0.000000643 8 7 -0.000001239 -0.000000692 -0.000000801 9 7 0.000000648 -0.000000462 0.000000089 10 7 0.000003676 -0.000000741 0.000001115 11 6 -0.000001668 -0.000000363 -0.000000866 12 6 -0.000002180 -0.000000547 -0.000001201 13 6 -0.000000652 -0.000000872 -0.000000750 14 6 -0.000000719 0.000000049 -0.000000190 15 6 -0.000000497 0.000000454 0.000000222 16 6 -0.000001236 0.000001457 0.000000239 17 6 -0.000001179 0.000001903 0.000000579 18 6 -0.000000497 0.000001698 0.000000741 19 6 0.000000371 0.000002389 0.000000800 20 6 0.000000319 0.000000241 0.000000582 21 6 -0.000000059 -0.000000222 0.000000094 22 6 -0.000000062 -0.000000059 -0.000000183 23 6 -0.000000471 -0.000000336 -0.000000498 24 6 0.000000470 -0.000000272 -0.000000214 25 6 0.000001118 -0.000000495 0.000000207 26 6 0.000000894 -0.000000603 0.000000078 27 6 0.000001539 -0.000000570 0.000000299 28 6 0.000002419 -0.000000575 0.000000757 29 6 0.000002668 -0.000000545 0.000000886 30 6 0.000002005 -0.000000354 0.000000614 31 6 0.000003221 -0.000000783 0.000000655 32 1 -0.000001663 -0.000000206 -0.000000764 33 1 -0.000002556 -0.000000630 -0.000001344 34 1 -0.000001915 0.000001436 -0.000000033 35 1 -0.000000213 0.000002676 0.000001254 36 1 0.000000701 -0.000000288 0.000000155 37 1 -0.000000816 -0.000000366 -0.000000578 38 1 0.000000209 -0.000000630 -0.000000238 39 1 0.000001397 -0.000000770 0.000000130 40 1 0.000003373 -0.000000454 0.000001087 41 1 0.000002177 -0.000000310 0.000000703 42 1 0.000000008 -0.000001110 -0.000000559 43 1 -0.000000896 -0.000001356 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003676 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000079 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= 1.55D-11 DEPred=-2.60D-12 R=-5.95D+00 Trust test=-5.95D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-5.69241593D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60194 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16035 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 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2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 0.00000 0.00000 0.00001 0.00001 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 -0.00000 0.00000 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1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00001 -0.00001 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 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0.00000 -0.00008 -0.00008 0.05473 D81 0.06415 -0.00000 0.00000 -0.00009 -0.00009 0.06406 D82 -3.07638 -0.00000 0.00000 -0.00008 -0.00008 -3.07647 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.304680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233597 5.343781 7.762175 2 9 0 -0.194422 7.364121 1.412242 3 9 0 2.991334 10.101035 4.849268 4 8 0 2.755413 5.899211 5.089576 5 1 0 1.812215 5.708043 5.018235 6 7 0 4.877957 6.224341 1.533466 7 7 0 4.822011 8.232291 2.564643 8 7 0 4.703355 7.230580 3.463957 9 7 0 1.900435 7.716658 8.766761 10 7 0 -0.131188 9.169928 15.925968 11 6 0 4.927749 7.576526 1.427342 12 6 0 4.727066 6.045549 2.830282 13 6 0 4.437398 7.514131 4.849479 14 6 0 2.941748 7.292271 5.172582 15 6 0 2.057496 8.057047 4.146139 16 6 0 1.276719 7.346021 3.235952 17 6 0 0.554435 8.056547 2.294879 18 6 0 0.537326 9.448198 2.270996 19 6 0 1.343620 10.155223 3.146618 20 6 0 2.095420 9.442809 4.036933 21 6 0 2.587102 7.820920 6.500033 22 6 0 2.230963 7.104866 7.620930 23 6 0 1.795356 5.502575 9.373658 24 6 0 1.660200 6.847937 9.749143 25 6 0 1.278791 7.323853 11.084017 26 6 0 1.083334 6.438388 12.146879 27 6 0 0.720614 6.909103 13.394975 28 6 0 0.549301 8.281628 13.593524 29 6 0 0.744421 9.176119 12.536735 30 6 0 1.106565 8.695394 11.293548 31 6 0 0.173836 8.771807 14.881142 32 1 0 5.052047 8.090987 0.488995 33 1 0 4.635094 5.108521 3.351009 34 1 0 1.258584 6.267392 3.203884 35 1 0 -0.149000 9.934264 1.583856 36 1 0 2.595205 8.894973 6.619389 37 1 0 1.646587 4.628499 9.985835 38 1 0 1.216212 5.374975 12.012035 39 1 0 0.570948 6.221912 14.214338 40 1 0 0.611143 10.236060 12.695279 41 1 0 1.259045 9.376338 10.469694 42 1 0 4.715619 8.544827 5.032916 43 1 0 5.023348 6.850353 5.481696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092157 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779132 4.936626 4.215298 0.000000 5 H 2.799902 4.446614 4.551621 0.965017 0.000000 6 N 6.823844 5.200271 5.438993 4.154134 4.670006 7 N 6.485192 5.219804 3.473196 4.011157 4.631503 8 N 5.304186 5.311835 3.617958 2.865251 3.618368 9 N 2.598218 7.655173 4.714029 4.189963 4.253677 10 N 9.320897 14.625771 11.546011 11.681499 11.607760 11 C 7.236969 5.126596 4.672519 4.576505 5.108062 12 C 5.570766 5.288716 4.851396 3.002207 3.660247 13 C 4.248642 5.769823 2.963642 2.344076 3.190928 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524217 3.609083 2.354640 2.456302 2.517645 16 C 5.040960 2.343182 3.623920 2.777718 2.479166 17 C 6.330088 1.348810 4.079622 4.160377 3.809745 18 C 7.062338 2.369872 3.618818 5.045752 4.812632 19 C 6.726470 3.628207 2.370003 4.886910 4.847674 20 C 5.540627 4.056270 1.376885 3.755094 3.871903 21 C 2.802532 5.816456 2.843827 2.389704 2.694518 22 C 1.766743 6.670646 4.151783 2.852438 2.983368 23 C 1.677543 8.414792 6.560968 4.408218 4.360300 24 C 2.557208 8.556284 6.030202 4.879666 4.868671 25 C 3.983338 9.783416 7.036877 6.335877 6.299929 26 C 4.663357 10.849981 8.385140 7.272694 7.202932 27 C 6.038857 12.026231 9.400729 8.610455 8.532521 28 C 6.743325 12.238406 9.259361 9.102745 9.041784 29 C 6.300864 11.310133 8.062334 8.381073 8.348387 30 C 4.997410 10.055101 6.859805 7.001899 6.985825 31 C 8.165395 13.547269 10.504458 10.525736 10.456954 32 H 8.269822 5.376444 5.224827 5.589612 6.057141 33 H 5.028013 5.671929 5.465522 2.679740 3.332824 34 H 4.752023 2.554217 4.517359 2.435547 1.977688 35 H 8.057352 2.576267 4.533478 6.083366 5.788114 36 H 3.748025 6.102451 2.178263 3.367578 3.651478 37 H 2.408500 9.185829 7.625045 5.178566 5.086246 38 H 4.370052 10.876682 8.763101 7.110865 7.027047 39 H 6.720560 12.875718 10.421631 9.388147 9.293714 40 H 7.134583 11.670642 8.200209 9.014037 8.993471 41 H 4.953981 9.391433 5.925807 6.578388 6.593996 42 H 4.884259 6.213843 2.329950 3.293160 4.059226 43 H 3.905516 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017671 0.000000 10 N 15.521344 14.280698 13.506872 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204863 1.344026 6.784117 14.312979 13 C 3.585191 2.425727 1.439029 4.671435 12.095547 14 C 4.258234 3.349683 2.454887 3.765974 11.340362 15 C 4.259093 3.189731 2.854643 4.635804 12.033005 16 C 4.138302 3.715539 3.436153 5.578194 12.897493 17 C 4.757055 4.279704 4.388907 6.619101 13.693658 18 C 5.456948 4.463539 4.867935 6.859393 13.674159 19 C 5.526810 4.016910 4.465654 6.151639 12.901847 20 C 4.936435 3.326753 3.467504 5.038739 12.098818 21 C 5.697707 4.544374 3.747637 2.370747 9.902382 22 C 6.696202 5.792292 4.838279 1.340324 8.877944 23 C 8.455294 7.935658 6.809334 2.298158 7.752020 24 C 8.845349 7.970604 6.993624 1.333215 6.837680 25 C 10.265279 9.271429 8.354739 2.431134 5.370337 26 C 11.273399 10.441026 9.440617 3.704973 4.818494 27 C 12.587605 11.656259 10.704704 4.844015 3.498974 28 C 12.977469 11.827708 10.998590 5.044045 2.586974 29 C 12.119036 10.814812 10.088289 4.204652 3.500518 30 C 10.751218 9.498040 8.739855 2.823615 4.818354 31 C 14.379806 13.175460 12.379178 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226647 2.126159 6.603871 14.047849 34 H 3.986478 4.119159 3.586337 5.784285 13.122789 35 H 6.247909 5.345054 5.864302 7.791796 14.362475 36 H 6.181411 4.673197 4.143821 2.546044 9.701610 37 H 9.188635 8.839950 7.658299 3.329761 7.685717 38 H 11.132395 10.508056 9.416638 4.059980 5.615694 39 H 13.392343 12.562983 11.561353 5.803266 3.480441 40 H 12.604985 11.152411 10.535484 4.841788 3.482104 41 H 10.143361 8.746050 8.096165 2.462904 5.634384 42 H 4.202042 2.490254 2.046712 4.748971 11.939048 43 H 4.000194 3.234113 2.078038 4.614621 11.875710 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248745 3.198133 1.546153 0.000000 15 C 3.982601 3.592243 2.540350 1.555753 0.000000 16 C 4.080959 3.709541 3.552692 2.554554 1.394135 17 C 4.484297 4.662792 4.679487 3.816354 2.384609 18 C 4.846723 5.426302 5.059620 4.341482 2.786105 19 C 4.738309 5.332655 4.409826 3.854223 2.431256 20 C 4.279611 4.463513 3.140842 2.575030 1.390575 21 C 5.592008 4.604179 2.498408 1.472198 2.424264 22 C 6.771680 5.504815 3.566061 2.556313 3.607064 23 C 8.789602 7.190655 5.612036 4.708106 5.824174 24 C 8.969956 7.610528 5.671275 4.773333 5.745733 25 C 10.326187 9.035973 6.991601 6.140968 7.019837 26 C 11.444796 10.011498 8.103025 7.267986 8.220759 27 C 12.703137 11.331819 9.338418 8.525725 9.415200 28 C 12.949284 11.760151 9.600244 8.809931 9.569648 29 C 11.978211 10.948843 8.688739 7.912513 8.566130 30 C 10.639330 9.578965 7.349548 6.542390 7.238591 31 C 14.318978 13.167674 10.972420 10.203259 10.922424 32 H 1.077318 3.125869 4.441213 5.198779 4.726858 33 H 3.142801 1.075935 2.841031 3.309731 3.996254 34 H 4.281671 3.495592 3.790409 2.785532 2.174619 35 H 5.599715 6.360166 6.128326 5.423265 3.867540 36 H 5.842638 5.198209 2.903959 2.186777 2.666123 37 H 9.628328 7.918290 6.519023 5.651595 6.784234 38 H 11.430576 9.852936 8.139671 7.309693 8.353059 39 H 13.576596 12.120279 10.213709 9.408491 10.341478 40 H 12.356076 11.481262 9.143616 8.407649 8.940236 41 H 9.922844 9.026735 6.719863 5.935841 6.508870 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811418 2.398482 1.384452 0.000000 20 C 2.389217 2.707602 2.355042 1.365797 0.000000 21 C 3.549205 4.676599 4.973366 4.270903 2.989838 22 C 4.494081 5.664209 6.081234 5.487397 4.281282 23 C 6.429519 7.627043 8.221825 7.786350 6.640490 24 C 6.543455 7.632137 7.996556 7.391327 6.289047 25 C 7.848097 8.849321 9.095711 8.427525 7.403935 26 C 8.959119 9.998004 10.338769 9.741012 8.707587 27 C 10.183609 11.160483 11.411552 10.768206 9.791971 28 C 10.425152 11.300888 11.382472 10.643268 9.750243 29 C 9.494059 10.304618 10.271432 9.460020 8.610630 30 C 8.171573 9.038197 9.071780 8.280083 7.361719 31 C 11.783874 12.612315 12.633504 11.873555 11.033567 32 H 4.727986 4.846743 5.039866 5.007640 4.812165 33 H 4.037119 5.143739 6.065553 6.028663 5.070156 34 H 1.079258 2.126780 3.392347 3.889183 3.387851 35 H 3.385424 2.127485 1.086031 2.172317 3.361032 36 H 3.947822 4.854800 4.842463 3.900620 2.686817 37 H 7.285784 8.490884 9.163990 8.798373 7.666059 38 H 8.994905 10.102074 10.580165 10.072866 8.995695 39 H 11.058331 12.059837 12.371478 11.771253 10.783216 40 H 9.913333 10.626467 10.454274 9.577055 8.820389 41 H 7.513289 8.310591 8.230716 7.364866 6.487245 42 H 4.061065 5.005069 5.089441 4.185913 2.943432 43 H 4.396167 5.619778 6.097688 5.469475 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403302 0.000000 25 C 4.792877 3.598273 2.551318 1.467603 0.000000 26 C 6.004963 4.716510 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394761 6.315428 5.204138 4.250744 2.783363 29 C 6.455525 5.537602 4.960286 3.745630 2.413882 30 C 5.092590 4.157183 3.788733 2.470788 1.398102 31 C 8.773314 7.727946 6.606783 5.678729 4.211372 32 H 6.502420 7.732751 9.810360 9.939826 11.272997 33 H 4.633328 5.291262 6.670209 7.267165 8.716185 34 H 3.878532 4.599693 6.240127 6.583217 7.950662 35 H 6.010097 7.079263 9.170682 8.914625 9.955194 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819434 3.473711 1.077452 2.232065 2.933635 38 H 6.184186 4.827427 2.704204 2.736315 2.159458 39 H 8.132171 6.856259 5.044680 4.638571 3.393261 40 H 6.936742 6.178771 5.902661 4.610815 3.394535 41 H 4.465564 3.770897 4.061399 2.659498 2.142540 42 H 2.684596 3.865852 6.051882 5.870078 7.065295 43 H 2.813238 3.526827 5.232954 5.433404 6.755140 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413045 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425298 13.664644 13.857840 12.840607 11.518268 33 H 9.578667 10.929158 11.474817 10.773126 9.402132 34 H 8.946346 10.225436 10.606830 9.789135 8.447542 35 H 11.194518 12.223353 12.142938 11.015377 9.868604 36 H 6.234879 7.305227 7.293866 6.206402 4.909546 37 H 2.874555 4.204856 5.250220 5.291677 4.305969 38 H 1.080133 2.124073 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866008 3.401500 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385327 2.139529 1.079662 42 H 8.260693 9.410616 9.524258 8.513298 7.227963 43 H 7.753585 9.007605 9.373761 8.572746 7.247274 31 32 33 34 35 31 C 0.000000 32 H 15.211652 0.000000 33 H 12.894435 4.154526 0.000000 34 H 11.991961 5.008641 3.572877 0.000000 35 H 13.351904 5.625591 7.021266 4.248733 0.000000 36 H 8.610155 6.653134 5.401914 4.511808 5.828153 37 H 6.580276 10.666581 7.292634 6.987945 10.097947 38 H 4.566923 12.444710 9.315209 8.853346 11.462889 39 H 2.665387 14.558803 11.651988 11.031999 13.184421 40 H 2.667073 13.164966 11.392946 10.308059 11.141481 41 H 4.583014 10.754224 8.960337 7.903008 9.013988 42 H 10.847436 4.578905 3.826682 4.525832 6.122994 43 H 10.749853 5.144615 2.779307 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585791 2.201803 0.000000 39 H 8.302176 4.645019 2.446182 0.000000 40 H 6.530808 6.313318 4.946017 4.292149 0.000000 41 H 4.103886 4.788140 4.288538 4.944314 2.472272 42 H 2.671264 7.020540 8.426263 10.337927 8.855439 43 H 3.372046 6.051976 7.701711 9.822313 9.108586 41 42 43 41 H 0.000000 42 H 6.495988 0.000000 43 H 6.740230 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355783 0.0584257 0.0556270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0830978631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0479060969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000077 -0.000043 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2476 1689. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001070 -0.000000209 -0.000000724 2 9 -0.000001804 0.000002720 0.000000650 3 9 0.000000659 -0.000000220 0.000000145 4 8 -0.000001464 0.000000008 -0.000000608 5 1 -0.000001759 0.000000687 -0.000000291 6 7 -0.000002441 -0.000000293 -0.000001219 7 7 -0.000000866 -0.000000520 -0.000000660 8 7 -0.000001353 -0.000000781 -0.000001000 9 7 0.000000670 -0.000000112 0.000000066 10 7 0.000003723 -0.000000765 0.000001041 11 6 -0.000001718 -0.000000359 -0.000000840 12 6 -0.000002118 -0.000000585 -0.000000982 13 6 -0.000000694 -0.000000868 -0.000000623 14 6 -0.000000767 -0.000000108 -0.000000248 15 6 -0.000000624 0.000000964 0.000000015 16 6 -0.000001290 0.000001357 0.000000183 17 6 -0.000001114 0.000002190 0.000000624 18 6 -0.000000186 0.000002275 0.000001052 19 6 0.000000392 0.000000625 0.000000902 20 6 0.000000400 0.000001181 0.000000552 21 6 0.000000114 -0.000000133 -0.000000372 22 6 -0.000000059 -0.000000340 -0.000000053 23 6 -0.000000496 -0.000000410 -0.000000295 24 6 0.000000345 -0.000000470 0.000000239 25 6 0.000001119 -0.000000389 0.000000168 26 6 0.000000909 -0.000000594 0.000000098 27 6 0.000001604 -0.000000706 0.000000249 28 6 0.000002488 -0.000000636 0.000000587 29 6 0.000002658 -0.000000466 0.000000780 30 6 0.000001983 -0.000000436 0.000000559 31 6 0.000003062 -0.000000633 0.000001034 32 1 -0.000001650 -0.000000220 -0.000000768 33 1 -0.000002601 -0.000000660 -0.000001339 34 1 -0.000001937 0.000001394 -0.000000054 35 1 -0.000000227 0.000002651 0.000001264 36 1 0.000000679 -0.000000094 0.000000207 37 1 -0.000000866 -0.000000467 -0.000000494 38 1 0.000000263 -0.000000654 -0.000000238 39 1 0.000001425 -0.000000785 0.000000188 40 1 0.000003328 -0.000000419 0.000001100 41 1 0.000002135 -0.000000286 0.000000688 42 1 -0.000000014 -0.000001045 -0.000000549 43 1 -0.000000839 -0.000001387 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003723 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000073 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= 1.46D-11 DEPred=-2.30D-11 R=-6.31D-01 Trust test=-6.31D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.75573632D-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: 0.46518 0.53482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 0.00000 3.17010 R3 2.54888 0.00000 -0.00000 0.00000 0.00000 2.54888 R4 2.60194 -0.00000 -0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 0.00000 2.51941 R15 2.19013 -0.00000 -0.00000 0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 -0.00000 0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 -0.00000 0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R28 2.61624 -0.00000 -0.00000 0.00000 -0.00000 2.61624 R29 2.05230 0.00000 -0.00000 0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 -0.00000 0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 -0.00000 0.00000 2.04222 R33 2.65186 0.00000 -0.00000 0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 -0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 -0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 -0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 -0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 -0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 -0.00000 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0.00001 0.00000 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08793 0.00000 0.00004 -0.00000 0.00004 -3.08789 D80 0.05473 0.00000 0.00004 -0.00000 0.00004 0.05477 D81 0.06406 0.00000 0.00005 -0.00000 0.00005 0.06411 D82 -3.07647 0.00000 0.00004 -0.00000 0.00004 -3.07642 D83 -3.13843 -0.00000 -0.00000 0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 -0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 -0.00000 0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13935 -0.00000 -0.00000 0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.117907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233579 5.343780 7.762172 2 9 0 -0.194413 7.364142 1.412225 3 9 0 2.991341 10.101034 4.849271 4 8 0 2.755395 5.899210 5.089573 5 1 0 1.812196 5.708048 5.018232 6 7 0 4.877958 6.224333 1.533471 7 7 0 4.822022 8.232282 2.564651 8 7 0 4.703352 7.230570 3.463962 9 7 0 1.900429 7.716658 8.766761 10 7 0 -0.131173 9.169926 15.925974 11 6 0 4.927762 7.576517 1.427349 12 6 0 4.727058 6.045539 2.830286 13 6 0 4.437391 7.514122 4.849483 14 6 0 2.941738 7.292270 5.172581 15 6 0 2.057496 8.057052 4.146135 16 6 0 1.276719 7.346032 3.235943 17 6 0 0.554443 8.056563 2.294867 18 6 0 0.537342 9.448214 2.270986 19 6 0 1.343636 10.155233 3.146613 20 6 0 2.095428 9.442813 4.036931 21 6 0 2.587093 7.820919 6.500031 22 6 0 2.230953 7.104865 7.620928 23 6 0 1.795344 5.502575 9.373657 24 6 0 1.660194 6.847937 9.749143 25 6 0 1.278789 7.323853 11.084018 26 6 0 1.083383 6.438391 12.146892 27 6 0 0.720667 6.909105 13.394990 28 6 0 0.549307 8.281626 13.593527 29 6 0 0.744377 9.176114 12.536726 30 6 0 1.106518 8.695389 11.293538 31 6 0 0.173847 8.771805 14.881148 32 1 0 5.052070 8.090979 0.489004 33 1 0 4.635074 5.108511 3.351011 34 1 0 1.258578 6.267403 3.203873 35 1 0 -0.148977 9.934286 1.583844 36 1 0 2.595199 8.894972 6.619388 37 1 0 1.646569 4.628499 9.985833 38 1 0 1.216301 5.374982 12.012057 39 1 0 0.571041 6.221918 14.214363 40 1 0 0.611063 10.236052 12.695261 41 1 0 1.258959 9.376331 10.469674 42 1 0 4.715616 8.544816 5.032922 43 1 0 5.023336 6.850339 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799903 4.446619 4.551621 0.965017 0.000000 6 N 6.823842 5.200270 5.438995 4.154135 4.670011 7 N 6.485191 5.219806 3.473200 4.011159 4.631508 8 N 5.304183 5.311833 3.617959 2.865251 3.618371 9 N 2.598218 7.655183 4.714028 4.189964 4.253677 10 N 9.320897 14.625791 11.546012 11.681500 11.607761 11 C 7.236969 5.126598 4.672522 4.576507 5.108069 12 C 5.570763 5.288713 4.851397 3.002206 3.660250 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354640 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479170 17 C 6.330096 1.348810 4.079622 4.160378 3.809749 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628206 2.370003 4.886909 4.847676 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816459 2.843826 2.389704 2.694516 22 C 1.766743 6.670653 4.151782 2.852438 2.983367 23 C 1.677543 8.414807 6.560968 4.408219 4.360301 24 C 2.557208 8.556299 6.030202 4.879666 4.868672 25 C 3.983338 9.783432 7.036877 6.335878 6.299929 26 C 4.663357 10.850017 8.385137 7.272695 7.202941 27 C 6.038856 12.026266 9.400727 8.610456 8.532528 28 C 6.743324 12.238424 9.259362 9.102745 9.041785 29 C 6.300863 11.310132 8.062338 8.381073 8.348381 30 C 4.997409 10.055097 6.859808 7.001899 6.985818 31 C 8.165395 13.547288 10.504459 10.525736 10.456954 32 H 8.269822 5.376449 5.224831 5.589615 6.057149 33 H 5.028008 5.671922 5.465521 2.679737 3.332823 34 H 4.752030 2.554217 4.517359 2.435547 1.977693 35 H 8.057360 2.576267 4.533478 6.083367 5.788118 36 H 3.748024 6.102452 2.178262 3.367578 3.651476 37 H 2.408501 9.185844 7.625045 5.178568 5.086248 38 H 4.370052 10.876733 8.763095 7.110866 7.027063 39 H 6.720560 12.875765 10.421628 9.388148 9.293726 40 H 7.134582 11.670629 8.200214 9.014037 8.993460 41 H 4.953980 9.391410 5.925814 6.578387 6.593981 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671430 12.095541 14 C 4.258235 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033012 16 C 4.138302 3.715541 3.436152 5.578201 12.897506 17 C 4.757055 4.279707 4.388906 6.619111 13.693675 18 C 5.456948 4.463543 4.867934 6.859402 13.674175 19 C 5.526810 4.016913 4.465653 6.151645 12.901859 20 C 4.936436 3.326757 3.467504 5.038742 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935656 6.809329 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431134 5.370336 26 C 11.273390 10.441016 9.440603 3.704972 4.818494 27 C 12.587597 11.656249 10.704692 4.844015 3.498975 28 C 12.977466 11.827706 10.998586 5.044045 2.586975 29 C 12.119040 10.814818 10.088293 4.204653 3.500518 30 C 10.751222 9.498047 8.739861 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047843 34 H 3.986478 4.119161 3.586335 5.784292 13.122801 35 H 6.247909 5.345057 5.864301 7.791806 14.362495 36 H 6.181412 4.673199 4.143821 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685714 38 H 11.132381 10.508038 9.416616 4.059978 5.615695 39 H 13.392332 12.562969 11.561335 5.803265 3.480441 40 H 12.604993 11.152423 10.535494 4.841790 3.482103 41 H 10.143371 8.746065 8.096180 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939041 43 H 4.000194 3.234112 2.078038 4.614614 11.875700 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709539 3.552692 2.554554 1.394135 17 C 4.484301 4.662790 4.679486 3.816354 2.384609 18 C 4.846727 5.426300 5.059619 4.341483 2.786105 19 C 4.738312 5.332653 4.409825 3.854223 2.431255 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556313 3.607067 23 C 8.789601 7.190651 5.612030 4.708106 5.824180 24 C 8.969955 7.610524 5.671269 4.773333 5.745739 25 C 10.326185 9.035969 6.991595 6.140968 7.019843 26 C 11.444788 10.011486 8.103008 7.267985 8.220771 27 C 12.703130 11.331808 9.338403 8.525724 9.415212 28 C 12.949283 11.760147 9.600238 8.809931 9.569655 29 C 11.978217 10.948846 8.688744 7.912515 8.566131 30 C 10.639335 9.578969 7.349554 6.542391 7.238591 31 C 14.318978 13.167669 10.972414 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495589 3.790408 2.785532 2.174619 35 H 5.599718 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628327 7.918287 6.519018 5.651596 6.784240 38 H 11.430562 9.852917 8.139644 7.309689 8.353074 39 H 13.576585 12.120263 10.213688 9.408489 10.341493 40 H 12.356086 11.481270 9.143628 8.407652 8.940234 41 H 9.922856 9.026745 6.719881 5.935844 6.508864 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811417 2.398481 1.384452 0.000000 20 C 2.389217 2.707603 2.355042 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494087 5.664216 6.081240 5.487401 4.281285 23 C 6.429529 7.627054 8.221836 7.786356 6.640495 24 C 6.543465 7.632149 7.996567 7.391334 6.289052 25 C 7.848107 8.849335 9.095724 8.427534 7.403940 26 C 8.959141 9.998033 10.338797 9.741030 8.707597 27 C 10.183631 11.160511 11.411579 10.768224 9.791981 28 C 10.425163 11.300903 11.382487 10.643279 9.750250 29 C 9.494059 10.304618 10.271433 9.460022 8.610632 30 C 8.171571 9.038194 9.071778 8.280082 7.361720 31 C 11.783885 12.612331 12.633521 11.873567 11.033574 32 H 4.727990 4.846749 5.039872 5.007645 4.812170 33 H 4.037114 5.143734 6.065549 6.028660 5.070154 34 H 1.079258 2.126780 3.392348 3.889182 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285794 8.490897 9.164001 8.798380 7.666064 38 H 8.994936 10.102114 10.580202 10.072890 8.995707 39 H 11.058360 12.059874 12.371515 11.771277 10.783229 40 H 9.913326 10.626457 10.454264 9.577050 8.820388 41 H 7.513275 8.310571 8.230698 7.364855 6.487240 42 H 4.061063 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619778 6.097688 5.469475 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403302 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393674 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670203 7.267159 8.716179 34 H 3.878534 4.599699 6.240137 6.583227 7.950672 35 H 6.010100 7.079270 9.170694 8.914638 9.955209 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819434 3.473711 1.077452 2.232065 2.933633 38 H 6.184182 4.827425 2.704205 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936745 6.178773 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870072 7.065288 43 H 2.813236 3.526822 5.232944 5.433394 6.755130 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664638 13.857841 12.840613 11.518274 33 H 9.578654 10.929145 11.474811 10.773127 9.402134 34 H 8.946369 10.225458 10.606841 9.789134 8.447539 35 H 11.194551 12.223386 12.142956 11.015377 9.868601 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204855 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260672 9.410597 9.524251 8.513304 7.227971 43 H 7.753559 9.007581 9.373751 8.572751 7.247282 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991973 5.008644 3.572870 0.000000 35 H 13.351924 5.625597 7.021262 4.248733 0.000000 36 H 8.610156 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292629 6.987956 10.097959 38 H 4.566924 12.444698 9.315188 8.853378 11.462934 39 H 2.665387 14.558794 11.651971 11.032028 13.184464 40 H 2.667073 13.164977 11.392952 10.308050 11.141469 41 H 4.583014 10.754236 8.960345 7.902993 9.013966 42 H 10.847430 4.578904 3.826683 4.525830 6.122993 43 H 10.749843 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201806 0.000000 39 H 8.302173 4.645019 2.446183 0.000000 40 H 6.530814 6.313313 4.946017 4.292149 0.000000 41 H 4.103894 4.788136 4.288538 4.944314 2.472272 42 H 2.671264 7.020535 8.426231 10.337901 8.855455 43 H 3.372046 6.051968 7.701670 9.822280 9.108602 41 42 43 41 H 0.000000 42 H 6.496011 0.000000 43 H 6.740253 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827857907 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475940285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2425 2202. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001060 -0.000000274 -0.000000646 2 9 -0.000001795 0.000002735 0.000000696 3 9 0.000000877 -0.000000022 0.000000331 4 8 -0.000001540 0.000000067 -0.000000576 5 1 -0.000001729 0.000000657 -0.000000335 6 7 -0.000002459 -0.000000350 -0.000001135 7 7 -0.000000943 -0.000000560 -0.000000666 8 7 -0.000001269 -0.000000702 -0.000000854 9 7 0.000000638 -0.000000154 0.000000104 10 7 0.000003699 -0.000000762 0.000001057 11 6 -0.000001677 -0.000000364 -0.000000837 12 6 -0.000002164 -0.000000578 -0.000001170 13 6 -0.000000677 -0.000000881 -0.000000732 14 6 -0.000000662 -0.000000046 -0.000000390 15 6 -0.000000632 0.000000794 0.000000079 16 6 -0.000001270 0.000001385 0.000000229 17 6 -0.000001099 0.000002135 0.000000595 18 6 -0.000000174 0.000002300 0.000001068 19 6 0.000000342 0.000000807 0.000000823 20 6 0.000000139 0.000000937 0.000000365 21 6 0.000000055 -0.000000124 -0.000000193 22 6 -0.000000099 -0.000000277 -0.000000075 23 6 -0.000000512 -0.000000389 -0.000000305 24 6 0.000000403 -0.000000446 0.000000071 25 6 0.000001108 -0.000000438 0.000000220 26 6 0.000000903 -0.000000604 0.000000070 27 6 0.000001572 -0.000000697 0.000000269 28 6 0.000002455 -0.000000611 0.000000652 29 6 0.000002674 -0.000000466 0.000000789 30 6 0.000002005 -0.000000394 0.000000574 31 6 0.000003123 -0.000000670 0.000000945 32 1 -0.000001658 -0.000000213 -0.000000760 33 1 -0.000002571 -0.000000641 -0.000001338 34 1 -0.000001918 0.000001418 -0.000000036 35 1 -0.000000206 0.000002613 0.000001285 36 1 0.000000690 -0.000000131 0.000000190 37 1 -0.000000843 -0.000000448 -0.000000519 38 1 0.000000235 -0.000000644 -0.000000236 39 1 0.000001409 -0.000000776 0.000000169 40 1 0.000003348 -0.000000430 0.000001101 41 1 0.000002156 -0.000000296 0.000000693 42 1 -0.000000004 -0.000001074 -0.000000545 43 1 -0.000000869 -0.000001385 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000044 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= -4.27D-11 DEPred=-2.12D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.22196410D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R28 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05610 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 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0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34843 0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 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0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08789 -0.00000 0.00000 -0.00000 -0.00000 -3.08789 D80 0.05477 -0.00000 0.00000 -0.00000 -0.00000 0.05477 D81 0.06411 -0.00000 0.00000 -0.00000 -0.00000 0.06410 D82 -3.07642 -0.00000 0.00000 -0.00000 -0.00000 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 -0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000002 0.000004 YES Predicted change in Energy=-8.453883D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233581 5.343779 7.762172 2 9 0 -0.194414 7.364141 1.412227 3 9 0 2.991342 10.101034 4.849270 4 8 0 2.755397 5.899210 5.089573 5 1 0 1.812198 5.708047 5.018234 6 7 0 4.877958 6.224334 1.533470 7 7 0 4.822022 8.232283 2.564651 8 7 0 4.703352 7.230570 3.463962 9 7 0 1.900430 7.716657 8.766761 10 7 0 -0.131175 9.169927 15.925973 11 6 0 4.927761 7.576519 1.427348 12 6 0 4.727058 6.045540 2.830285 13 6 0 4.437392 7.514122 4.849483 14 6 0 2.941739 7.292270 5.172581 15 6 0 2.057496 8.057052 4.146135 16 6 0 1.276719 7.346031 3.235944 17 6 0 0.554442 8.056562 2.294868 18 6 0 0.537341 9.448213 2.270987 19 6 0 1.343635 10.155231 3.146614 20 6 0 2.095428 9.442813 4.036932 21 6 0 2.587094 7.820919 6.500032 22 6 0 2.230954 7.104865 7.620928 23 6 0 1.795345 5.502574 9.373658 24 6 0 1.660195 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083379 6.438391 12.146892 27 6 0 0.720662 6.909106 13.394989 28 6 0 0.549306 8.281627 13.593527 29 6 0 0.744380 9.176114 12.536726 30 6 0 1.106521 8.695389 11.293538 31 6 0 0.173845 8.771806 14.881147 32 1 0 5.052068 8.090980 0.489003 33 1 0 4.635075 5.108512 3.351010 34 1 0 1.258579 6.267402 3.203874 35 1 0 -0.148980 9.934285 1.583846 36 1 0 2.595200 8.894972 6.619388 37 1 0 1.646571 4.628498 9.985834 38 1 0 1.216294 5.374981 12.012056 39 1 0 0.571034 6.221918 14.214361 40 1 0 0.611068 10.236053 12.695262 41 1 0 1.258966 9.376331 10.469675 42 1 0 4.715617 8.544816 5.032922 43 1 0 5.023337 6.850340 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799902 4.446619 4.551622 0.965017 0.000000 6 N 6.823843 5.200270 5.438994 4.154135 4.670012 7 N 6.485192 5.219806 3.473199 4.011159 4.631509 8 N 5.304184 5.311833 3.617958 2.865251 3.618372 9 N 2.598218 7.655182 4.714030 4.189964 4.253676 10 N 9.320897 14.625789 11.546013 11.681501 11.607760 11 C 7.236969 5.126598 4.672521 4.576507 5.108070 12 C 5.570764 5.288713 4.851396 3.002206 3.660250 13 C 4.248639 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479171 17 C 6.330096 1.348810 4.079622 4.160378 3.809749 18 C 7.062345 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670653 4.151784 2.852439 2.983367 23 C 1.677543 8.414806 6.560970 4.408220 4.360301 24 C 2.557209 8.556298 6.030204 4.879667 4.868671 25 C 3.983338 9.783430 7.036879 6.335879 6.299928 26 C 4.663358 10.850014 8.385139 7.272696 7.202940 27 C 6.038857 12.026263 9.400728 8.610457 8.532527 28 C 6.743325 12.238422 9.259363 9.102746 9.041784 29 C 6.300863 11.310132 8.062338 8.381073 8.348380 30 C 4.997409 10.055097 6.859809 7.001900 6.985817 31 C 8.165395 13.547286 10.504460 10.525737 10.456953 32 H 8.269823 5.376449 5.224829 5.589615 6.057149 33 H 5.028009 5.671922 5.465521 2.679738 3.332824 34 H 4.752030 2.554217 4.517359 2.435547 1.977694 35 H 8.057360 2.576268 4.533478 6.083367 5.788118 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408502 9.185843 7.625047 5.178569 5.086247 38 H 4.370053 10.876729 8.763097 7.110867 7.027061 39 H 6.720561 12.875761 10.421629 9.388149 9.293724 40 H 7.134582 11.670628 8.200214 9.014037 8.993459 41 H 4.953980 9.391411 5.925814 6.578387 6.593981 42 H 4.884255 6.213842 2.329950 3.293160 4.059226 43 H 3.905510 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258235 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033011 16 C 4.138302 3.715542 3.436152 5.578201 12.897504 17 C 4.757055 4.279708 4.388906 6.619110 13.693673 18 C 5.456948 4.463543 4.867934 6.859401 13.674173 19 C 5.526809 4.016912 4.465652 6.151644 12.901857 20 C 4.936436 3.326756 3.467504 5.038742 12.098824 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935658 6.809331 2.298158 7.752019 24 C 8.845348 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273392 10.441017 9.440605 3.704972 4.818494 27 C 12.587599 11.656250 10.704693 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119040 10.814817 10.088293 4.204652 3.500518 30 C 10.751223 9.498047 8.739861 2.823616 4.818354 31 C 14.379804 13.175459 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603868 14.047845 34 H 3.986478 4.119161 3.586336 5.784291 13.122799 35 H 6.247909 5.345058 5.864301 7.791805 14.362492 36 H 6.181412 4.673199 4.143822 2.546044 9.701610 37 H 9.188635 8.839950 7.658297 3.329761 7.685715 38 H 11.132383 10.508041 9.416619 4.059979 5.615695 39 H 13.392334 12.562970 11.561338 5.803265 3.480441 40 H 12.604993 11.152422 10.535493 4.841789 3.482104 41 H 10.143370 8.746064 8.096179 2.462906 5.634384 42 H 4.202042 2.490253 2.046712 4.748967 11.939042 43 H 4.000194 3.234112 2.078038 4.614615 11.875701 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982604 3.592242 2.540350 1.555753 0.000000 16 C 4.080962 3.709539 3.552692 2.554555 1.394135 17 C 4.484301 4.662790 4.679487 3.816355 2.384609 18 C 4.846727 5.426300 5.059620 4.341483 2.786105 19 C 4.738311 5.332652 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789602 7.190652 5.612032 4.708107 5.824180 24 C 8.969956 7.610526 5.671270 4.773333 5.745739 25 C 10.326186 9.035971 6.991596 6.140968 7.019843 26 C 11.444790 10.011488 8.103010 7.267986 8.220771 27 C 12.703131 11.331810 9.338405 8.525725 9.415211 28 C 12.949284 11.760148 9.600239 8.809931 9.569654 29 C 11.978216 10.948846 8.688744 7.912515 8.566131 30 C 10.639335 9.578969 7.349554 6.542391 7.238591 31 C 14.318978 13.167671 10.972415 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281674 3.495589 3.790408 2.785532 2.174619 35 H 5.599719 6.360164 6.128326 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628329 7.918289 6.519019 5.651596 6.784241 38 H 11.430564 9.852920 8.139647 7.309690 8.353074 39 H 13.576587 12.120266 10.213690 9.408490 10.341492 40 H 12.356085 11.481269 9.143627 8.407652 8.940233 41 H 9.922855 9.026744 6.719879 5.935844 6.508864 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973368 4.270903 2.989839 22 C 4.494087 5.664215 6.081240 5.487400 4.281285 23 C 6.429529 7.627054 8.221835 7.786356 6.640495 24 C 6.543465 7.632148 7.996566 7.391334 6.289052 25 C 7.848107 8.849334 9.095723 8.427533 7.403940 26 C 8.959140 9.998031 10.338795 9.741029 8.707597 27 C 10.183629 11.160509 11.411577 10.768223 9.791981 28 C 10.425162 11.300901 11.382485 10.643277 9.750249 29 C 9.494059 10.304617 10.271432 9.460021 8.610631 30 C 8.171571 9.038194 9.071777 8.280081 7.361720 31 C 11.783884 12.612329 12.633519 11.873565 11.033573 32 H 4.727990 4.846749 5.039872 5.007644 4.812169 33 H 4.037114 5.143734 6.065549 6.028658 5.070154 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686816 37 H 7.285794 8.490896 9.164001 8.798379 7.666064 38 H 8.994934 10.102112 10.580200 10.072888 8.995707 39 H 11.058358 12.059872 12.371512 11.771274 10.783228 40 H 9.913325 10.626456 10.454264 9.577049 8.820387 41 H 7.513275 8.310572 8.230698 7.364855 6.487239 42 H 4.061064 5.005068 5.089441 4.185912 2.943431 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810361 9.939827 11.272998 33 H 4.633326 5.291260 6.670205 7.267161 8.716181 34 H 3.878533 4.599698 6.240137 6.583226 7.950671 35 H 6.010099 7.079270 9.170693 8.914636 9.955207 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827425 2.704206 2.736314 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902660 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051877 5.870073 7.065289 43 H 2.813236 3.526823 5.232946 5.433396 6.755132 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664640 13.857841 12.840613 11.518274 33 H 9.578656 10.929148 11.474812 10.773128 9.402135 34 H 8.946368 10.225456 10.606840 9.789133 8.447538 35 H 11.194548 12.223382 12.142953 11.015376 9.868600 36 H 6.234876 7.305225 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260675 9.410599 9.524252 8.513304 7.227971 43 H 7.753562 9.007584 9.373753 8.572752 7.247282 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894431 4.154526 0.000000 34 H 11.991971 5.008645 3.572870 0.000000 35 H 13.351921 5.625598 7.021262 4.248734 0.000000 36 H 8.610156 6.653137 5.401913 4.511808 5.828154 37 H 6.580274 10.666583 7.292631 6.987955 10.097959 38 H 4.566924 12.444701 9.315192 8.853376 11.462931 39 H 2.665387 14.558795 11.651974 11.032026 13.184460 40 H 2.667073 13.164975 11.392952 10.308050 11.141467 41 H 4.583015 10.754235 8.960345 7.902993 9.013966 42 H 10.847431 4.578904 3.826683 4.525831 6.122993 43 H 10.749845 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103893 4.788137 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426235 10.337904 8.855454 43 H 3.372047 6.051970 7.701674 9.822284 9.108601 41 42 43 41 H 0.000000 42 H 6.496010 0.000000 43 H 6.740252 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355784 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827340878 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475423263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2138 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2425 2202. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 2 cycles NFock= 2 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 -0.000001089 -0.000000196 -0.000000547 2 9 -0.000001821 0.000002692 0.000000654 3 9 0.000000939 0.000000023 0.000000415 4 8 -0.000001545 0.000000102 -0.000000575 5 1 -0.000001722 0.000000655 -0.000000344 6 7 -0.000002448 -0.000000345 -0.000001164 7 7 -0.000000935 -0.000000557 -0.000000645 8 7 -0.000001280 -0.000000700 -0.000000874 9 7 0.000000640 -0.000000182 0.000000129 10 7 0.000003690 -0.000000745 0.000001121 11 6 -0.000001677 -0.000000385 -0.000000849 12 6 -0.000002170 -0.000000560 -0.000001138 13 6 -0.000000684 -0.000000884 -0.000000702 14 6 -0.000000704 -0.000000083 -0.000000339 15 6 -0.000000524 0.000000733 0.000000192 16 6 -0.000001281 0.000001332 0.000000191 17 6 -0.000001114 0.000002175 0.000000606 18 6 -0.000000217 0.000002206 0.000001026 19 6 0.000000356 0.000001072 0.000000832 20 6 0.000000090 0.000000838 0.000000294 21 6 0.000000027 -0.000000143 -0.000000085 22 6 -0.000000060 -0.000000309 -0.000000177 23 6 -0.000000489 -0.000000399 -0.000000412 24 6 0.000000417 -0.000000420 0.000000012 25 6 0.000001114 -0.000000439 0.000000206 26 6 0.000000911 -0.000000615 0.000000124 27 6 0.000001570 -0.000000521 0.000000319 28 6 0.000002435 -0.000000601 0.000000728 29 6 0.000002623 -0.000000558 0.000000919 30 6 0.000001970 -0.000000353 0.000000601 31 6 0.000003205 -0.000000779 0.000000640 32 1 -0.000001656 -0.000000212 -0.000000761 33 1 -0.000002575 -0.000000644 -0.000001336 34 1 -0.000001924 0.000001410 -0.000000032 35 1 -0.000000212 0.000002615 0.000001262 36 1 0.000000690 -0.000000169 0.000000183 37 1 -0.000000838 -0.000000426 -0.000000528 38 1 0.000000251 -0.000000649 -0.000000244 39 1 0.000001433 -0.000000770 0.000000139 40 1 0.000003342 -0.000000456 0.000001076 41 1 0.000002143 -0.000000298 0.000000679 42 1 -0.000000002 -0.000001080 -0.000000552 43 1 -0.000000879 -0.000001375 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000039 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 Trust test= 0.00D+00 RLast= 7.91D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.23090849D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 -0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01403 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76900 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75916 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44103 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93117 D25 0.83856 -0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08116 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86920 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12355 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00001 -0.00001 -2.21053 D44 1.01783 -0.00000 0.00000 -0.00000 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-3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00001 -0.00001 0.08638 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D79 -3.08789 0.00000 0.00000 0.00007 0.00007 -3.08782 D80 0.05477 0.00000 0.00000 0.00007 0.00007 0.05484 D81 0.06410 0.00000 0.00000 0.00007 0.00007 0.06418 D82 -3.07642 0.00000 0.00000 0.00007 0.00007 -3.07635 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.678731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233550 5.343780 7.762167 2 9 0 -0.194392 7.364175 1.412192 3 9 0 2.991349 10.101034 4.849278 4 8 0 2.755366 5.899212 5.089568 5 1 0 1.812165 5.708058 5.018225 6 7 0 4.877960 6.224316 1.533483 7 7 0 4.822039 8.232265 2.564664 8 7 0 4.703347 7.230553 3.463973 9 7 0 1.900416 7.716658 8.766761 10 7 0 -0.131144 9.169920 15.925987 11 6 0 4.927782 7.576500 1.427362 12 6 0 4.727045 6.045523 2.830296 13 6 0 4.437378 7.514108 4.849492 14 6 0 2.941721 7.292269 5.172580 15 6 0 2.057494 8.057061 4.146127 16 6 0 1.276721 7.346049 3.235925 17 6 0 0.554460 8.056589 2.294844 18 6 0 0.537371 9.448240 2.270965 19 6 0 1.343661 10.155248 3.146602 20 6 0 2.095439 9.442822 4.036927 21 6 0 2.587075 7.820919 6.500029 22 6 0 2.230932 7.104865 7.620926 23 6 0 1.795323 5.502574 9.373654 24 6 0 1.660183 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084021 26 6 0 1.083461 6.438396 12.146914 27 6 0 0.720753 6.909109 13.395014 28 6 0 0.549319 8.281623 13.593535 29 6 0 0.744308 9.176105 12.536714 30 6 0 1.106442 8.695382 11.293523 31 6 0 0.173868 8.771800 14.881158 32 1 0 5.052105 8.090961 0.489019 33 1 0 4.635043 5.108496 3.351020 34 1 0 1.258572 6.267421 3.203853 35 1 0 -0.148937 9.934318 1.583817 36 1 0 2.595185 8.894971 6.619387 37 1 0 1.646541 4.628500 9.985831 38 1 0 1.216442 5.374992 12.012092 39 1 0 0.571191 6.221926 14.214403 40 1 0 0.610936 10.236038 12.695237 41 1 0 1.258821 9.376319 10.469645 42 1 0 4.715611 8.544800 5.032933 43 1 0 5.023313 6.850321 5.481716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092185 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799907 4.446625 4.551621 0.965017 0.000000 6 N 6.823837 5.200264 5.439002 4.154135 4.670016 7 N 6.485187 5.219803 3.473210 4.011161 4.631514 8 N 5.304176 5.311827 3.617964 2.865250 3.618373 9 N 2.598219 7.655204 4.714027 4.189964 4.253679 10 N 9.320896 14.625832 11.546013 11.681501 11.607765 11 C 7.236966 5.126595 4.672531 4.576509 5.108076 12 C 5.570755 5.288705 4.851401 3.002205 3.660251 13 C 4.248630 5.769819 2.963645 2.344076 3.190930 14 C 3.317240 4.897028 2.827746 1.407917 1.951781 15 C 4.524228 3.609083 2.354641 2.456302 2.517649 16 C 5.040979 2.343182 3.623920 2.777719 2.479176 17 C 6.330110 1.348810 4.079622 4.160378 3.809754 18 C 7.062359 2.369871 3.618818 5.045753 4.812640 19 C 6.726482 3.628205 2.370003 4.886908 4.847677 20 C 5.540635 4.056270 1.376884 3.755094 3.871906 21 C 2.802533 5.816464 2.843825 2.389703 2.694515 22 C 1.766743 6.670668 4.151782 2.852438 2.983368 23 C 1.677543 8.414833 6.560967 4.408220 4.360306 24 C 2.557208 8.556325 6.030201 4.879667 4.868676 25 C 3.983338 9.783463 7.036877 6.335879 6.299933 26 C 4.663357 10.850080 8.385133 7.272697 7.202958 27 C 6.038856 12.026329 9.400723 8.610458 8.532543 28 C 6.743323 12.238461 9.259362 9.102746 9.041789 29 C 6.300862 11.310139 8.062342 8.381072 8.348374 30 C 4.997409 10.055097 6.859813 7.001899 6.985808 31 C 8.165394 13.547327 10.504460 10.525737 10.456958 32 H 8.269821 5.376448 5.224842 5.589618 6.057157 33 H 5.027996 5.671912 5.465523 2.679733 3.332820 34 H 4.752043 2.554217 4.517358 2.435547 1.977700 35 H 8.057375 2.576268 4.533478 6.083367 5.788123 36 H 3.748025 6.102455 2.178261 3.367578 3.651473 37 H 2.408503 9.185871 7.625045 5.178570 5.086254 38 H 4.370052 10.876819 8.763086 7.110868 7.027090 39 H 6.720560 12.875847 10.421622 9.388151 9.293748 40 H 7.134581 11.670614 8.200223 9.014036 8.993445 41 H 4.953979 9.391379 5.925824 6.578385 6.593959 42 H 4.884247 6.213836 2.329952 3.293160 4.059226 43 H 3.905496 6.636981 3.885356 2.490376 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963238 6.875153 6.017664 0.000000 10 N 15.521337 14.280692 13.506859 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438324 12 C 1.317751 2.204864 1.344025 6.784109 14.312965 13 C 3.585191 2.425727 1.439029 4.671423 12.095530 14 C 4.258236 3.349688 2.454887 3.765974 11.340364 15 C 4.259095 3.189738 2.854643 4.635818 12.033026 16 C 4.138299 3.715542 3.436148 5.578216 12.897530 17 C 4.757052 4.279707 4.388902 6.619128 13.693708 18 C 5.456948 4.463545 4.867932 6.859419 13.674209 19 C 5.526811 4.016917 4.465652 6.151656 12.901884 20 C 4.936440 3.326764 3.467505 5.038750 12.098838 21 C 5.697708 4.544378 3.747636 2.370747 9.902384 22 C 6.696199 5.792292 4.838273 1.340324 8.877945 23 C 8.455286 7.935652 6.809321 2.298158 7.752017 24 C 8.845342 7.970599 6.993612 1.333216 6.837679 25 C 10.265272 9.271424 8.354726 2.431135 5.370336 26 C 11.273375 10.440998 9.440580 3.704971 4.818494 27 C 12.587583 11.656233 10.704670 4.844014 3.498974 28 C 12.977461 11.827703 10.998578 5.044046 2.586974 29 C 12.119045 10.814828 10.088300 4.204655 3.500518 30 C 10.751228 9.498059 8.739869 2.823619 4.818353 31 C 14.379798 13.175455 12.379165 6.440508 1.158965 32 H 2.146064 2.093132 3.116454 8.865340 16.319627 33 H 2.146510 3.226648 2.126159 6.603858 14.047830 34 H 3.986472 4.119159 3.586329 5.784306 13.122824 35 H 6.247907 5.345058 5.864298 7.791826 14.362537 36 H 6.181415 4.673205 4.143824 2.546043 9.701611 37 H 9.188628 8.839945 7.658288 3.329761 7.685709 38 H 11.132355 10.508008 9.416579 4.059975 5.615696 39 H 13.392311 12.562945 11.561305 5.803263 3.480441 40 H 12.605005 11.152443 10.535511 4.841792 3.482103 41 H 10.143386 8.746090 8.096203 2.462911 5.634384 42 H 4.202041 2.490252 2.046712 4.748959 11.939030 43 H 4.000195 3.234111 2.078038 4.614601 11.875680 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248750 3.198132 1.546153 0.000000 15 C 3.982608 3.592241 2.540348 1.555753 0.000000 16 C 4.080962 3.709533 3.552689 2.554554 1.394135 17 C 4.484301 4.662784 4.679484 3.816354 2.384609 18 C 4.846729 5.426297 5.059617 4.341483 2.786106 19 C 4.738316 5.332651 4.409823 3.854222 2.431254 20 C 4.279621 4.463513 3.140841 2.575029 1.390575 21 C 5.592012 4.604177 2.498406 1.472198 2.424268 22 C 6.771681 5.504808 3.566052 2.556314 3.607074 23 C 8.789597 7.190641 5.612020 4.708106 5.824189 24 C 8.969952 7.610516 5.671259 4.773333 5.745749 25 C 10.326183 9.035961 6.991585 6.140968 7.019854 26 C 11.444775 10.011464 8.102980 7.267983 8.220791 27 C 12.703117 11.331788 9.338377 8.525722 9.415232 28 C 12.949281 11.760138 9.600227 8.809931 9.569668 29 C 11.978226 10.948849 8.688751 7.912518 8.566135 30 C 10.639345 9.578973 7.349564 6.542395 7.238593 31 C 14.318975 13.167660 10.972403 10.203260 10.922445 32 H 1.077318 3.125869 4.441214 5.198786 4.726868 33 H 3.142801 1.075935 2.841031 3.309726 3.996247 34 H 4.281671 3.495581 3.790404 2.785532 2.174619 35 H 5.599719 6.360160 6.128323 5.423265 3.867540 36 H 5.842645 5.198211 2.903961 2.186777 2.666125 37 H 9.628324 7.918278 6.519009 5.651597 6.784250 38 H 11.430538 9.852884 8.139600 7.309684 8.353100 39 H 13.576566 12.120236 10.213652 9.408486 10.341518 40 H 12.356103 11.481281 9.143646 8.407657 8.940232 41 H 9.922877 9.026761 6.719908 5.935850 6.508855 42 H 3.739353 3.331384 1.083231 2.176010 2.844275 43 H 4.119981 2.786665 1.087952 2.150328 3.469308 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811415 2.398479 1.384451 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549212 4.676606 4.973373 4.270906 2.989841 22 C 4.494098 5.664228 6.081252 5.487409 4.281290 23 C 6.429547 7.627076 8.221856 7.786369 6.640503 24 C 6.543483 7.632172 7.996589 7.391349 6.289061 25 C 7.848127 8.849361 9.095750 8.427552 7.403951 26 C 8.959180 9.998084 10.338846 9.741063 8.707615 27 C 10.183669 11.160562 11.411629 10.768258 9.791999 28 C 10.425185 11.300933 11.382518 10.643301 9.750262 29 C 9.494064 10.304624 10.271440 9.460029 8.610637 30 C 8.171572 9.038195 9.071780 8.280085 7.361723 31 C 11.783909 12.612362 12.633553 11.873590 11.033587 32 H 4.727992 4.846751 5.039878 5.007653 4.812178 33 H 4.037105 5.143726 6.065543 6.028655 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947825 4.854804 4.842466 3.900621 2.686817 37 H 7.285813 8.490919 9.164022 8.798393 7.666072 38 H 8.994988 10.102183 10.580267 10.072931 8.995729 39 H 11.058408 12.059940 12.371578 11.771318 10.783251 40 H 9.913318 10.626446 10.454256 9.577047 8.820389 41 H 7.513256 8.310546 8.230675 7.364841 6.487234 42 H 4.061059 5.005063 5.089436 4.185908 2.943429 43 H 4.396166 5.619776 6.097686 5.469473 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397114 27 C 7.201067 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250743 2.783362 29 C 6.455531 5.537604 4.960283 3.745630 2.413882 30 C 5.092597 4.157186 3.788730 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211371 32 H 6.502426 7.732755 9.810358 9.939827 11.272997 33 H 4.633322 5.291251 6.670190 7.267148 8.716167 34 H 3.878537 4.599709 6.240155 6.583245 7.950691 35 H 6.010105 7.079284 9.170718 8.914663 9.955240 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184176 4.827421 2.704207 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936751 6.178775 5.902657 4.610815 3.394535 41 H 4.465576 3.770902 4.061395 2.659498 2.142540 42 H 2.684594 3.865843 6.051866 5.870062 7.065278 43 H 2.813233 3.526812 5.232927 5.433377 6.755112 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446483 3.707649 32 H 12.425282 13.664630 13.857842 12.840624 11.518286 33 H 9.578629 10.929122 11.474798 10.773126 9.402135 34 H 8.946409 10.225496 10.606862 9.789137 8.447538 35 H 11.194610 12.223446 12.142993 11.015386 9.868603 36 H 6.234872 7.305222 7.293867 6.206411 4.909556 37 H 2.874555 4.204853 5.250213 5.291667 4.305961 38 H 1.080133 2.124075 3.375576 3.866082 3.399034 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864509 3.385328 2.139530 1.079662 42 H 8.260640 9.410568 9.524240 8.513315 7.227985 43 H 7.753514 9.007539 9.373732 8.572756 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894416 4.154526 0.000000 34 H 11.991995 5.008644 3.572859 0.000000 35 H 13.351964 5.625601 7.021256 4.248734 0.000000 36 H 8.610157 6.653143 5.401911 4.511810 5.828157 37 H 6.580268 10.666581 7.292617 6.987975 10.097984 38 H 4.566925 12.444679 9.315151 8.853433 11.463012 39 H 2.665387 14.558779 11.651940 11.032078 13.184542 40 H 2.667072 13.164995 11.392959 10.308041 11.141458 41 H 4.583014 10.754257 8.960358 7.902972 9.013938 42 H 10.847419 4.578903 3.826683 4.525826 6.122988 43 H 10.749824 5.144613 2.779312 4.438660 7.173341 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585776 2.201811 0.000000 39 H 8.302167 4.645019 2.446184 0.000000 40 H 6.530823 6.313307 4.946017 4.292149 0.000000 41 H 4.103906 4.788130 4.288538 4.944315 2.472272 42 H 2.671267 7.020527 8.426181 10.337860 8.855481 43 H 3.372046 6.051952 7.701602 9.822224 9.108623 41 42 43 41 H 0.000000 42 H 6.496049 0.000000 43 H 6.740289 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355791 0.0584256 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0823103610 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0471186026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000070 0.000039 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3099 2944. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3170 985. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001051 -0.000000310 -0.000000574 2 9 -0.000001822 0.000002717 0.000000685 3 9 0.000000891 0.000000034 0.000000333 4 8 -0.000001663 0.000000099 -0.000000556 5 1 -0.000001627 0.000000661 -0.000000359 6 7 -0.000002480 -0.000000402 -0.000001078 7 7 -0.000001005 -0.000000588 -0.000000701 8 7 -0.000001182 -0.000000635 -0.000000740 9 7 0.000000609 -0.000000402 0.000000156 10 7 0.000003680 -0.000000760 0.000001057 11 6 -0.000001647 -0.000000317 -0.000000833 12 6 -0.000002207 -0.000000618 -0.000001275 13 6 -0.000000640 -0.000000862 -0.000000800 14 6 -0.000000631 -0.000000128 -0.000000406 15 6 -0.000000620 0.000000826 0.000000125 16 6 -0.000001268 0.000001440 0.000000242 17 6 -0.000001116 0.000001851 0.000000592 18 6 -0.000000334 0.000002079 0.000000877 19 6 0.000000504 0.000001541 0.000000972 20 6 0.000000175 0.000000580 0.000000452 21 6 -0.000000039 -0.000000116 0.000000101 22 6 -0.000000110 -0.000000126 -0.000000131 23 6 -0.000000533 -0.000000270 -0.000000293 24 6 0.000000468 -0.000000306 -0.000000133 25 6 0.000001112 -0.000000516 0.000000230 26 6 0.000000926 -0.000000563 -0.000000059 27 6 0.000001581 -0.000000878 0.000000241 28 6 0.000002443 -0.000000588 0.000000631 29 6 0.000002717 -0.000000376 0.000000639 30 6 0.000002034 -0.000000447 0.000000570 31 6 0.000003106 -0.000000612 0.000001125 32 1 -0.000001664 -0.000000207 -0.000000753 33 1 -0.000002545 -0.000000617 -0.000001342 34 1 -0.000001908 0.000001418 -0.000000032 35 1 -0.000000250 0.000002643 0.000001238 36 1 0.000000704 -0.000000229 0.000000154 37 1 -0.000000816 -0.000000409 -0.000000566 38 1 0.000000205 -0.000000616 -0.000000220 39 1 0.000001393 -0.000000775 0.000000187 40 1 0.000003350 -0.000000424 0.000001119 41 1 0.000002161 -0.000000313 0.000000721 42 1 0.000000006 -0.000001104 -0.000000550 43 1 -0.000000905 -0.000001375 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003680 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000045 Search for a local minimum. Step number 159 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 2.64D-11 DEPred=-1.68D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.26472830D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01403 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08116 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86920 0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12355 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21053 0.00000 0.00000 0.00001 0.00001 -2.21052 D44 1.01782 0.00000 0.00000 0.00001 0.00001 1.01783 D45 0.10490 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02666 0.00000 0.00000 -0.00001 -0.00001 -3.02667 D47 -1.94530 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20632 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24379 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.527579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233581 5.343780 7.762172 2 9 0 -0.194415 7.364144 1.412230 3 9 0 2.991346 10.101034 4.849271 4 8 0 2.755397 5.899211 5.089573 5 1 0 1.812198 5.708049 5.018233 6 7 0 4.877954 6.224332 1.533469 7 7 0 4.822020 8.232281 2.564649 8 7 0 4.703353 7.230569 3.463961 9 7 0 1.900430 7.716658 8.766761 10 7 0 -0.131178 9.169926 15.925973 11 6 0 4.927758 7.576517 1.427347 12 6 0 4.727057 6.045538 2.830284 13 6 0 4.437394 7.514121 4.849482 14 6 0 2.941741 7.292270 5.172582 15 6 0 2.057497 8.057053 4.146136 16 6 0 1.276719 7.346033 3.235946 17 6 0 0.554442 8.056564 2.294871 18 6 0 0.537343 9.448216 2.270989 19 6 0 1.343639 10.155232 3.146614 20 6 0 2.095431 9.442814 4.036933 21 6 0 2.587097 7.820919 6.500032 22 6 0 2.230955 7.104865 7.620929 23 6 0 1.795345 5.502574 9.373657 24 6 0 1.660195 6.847936 9.749144 25 6 0 1.278788 7.323852 11.084018 26 6 0 1.083385 6.438391 12.146893 27 6 0 0.720667 6.909106 13.394990 28 6 0 0.549304 8.281627 13.593526 29 6 0 0.744373 9.176113 12.536724 30 6 0 1.106514 8.695389 11.293536 31 6 0 0.173843 8.771805 14.881147 32 1 0 5.052063 8.090978 0.489001 33 1 0 4.635075 5.108510 3.351009 34 1 0 1.258577 6.267404 3.203877 35 1 0 -0.148977 9.934287 1.583848 36 1 0 2.595204 8.894972 6.619389 37 1 0 1.646569 4.628499 9.985834 38 1 0 1.216305 5.374982 12.012059 39 1 0 0.571043 6.221919 14.214363 40 1 0 0.611056 10.236052 12.695259 41 1 0 1.258955 9.376330 10.469672 42 1 0 4.715620 8.544814 5.032921 43 1 0 5.023338 6.850338 5.481700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092165 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446617 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438994 4.154134 4.670010 7 N 6.485191 5.219804 3.473198 4.011158 4.631506 8 N 5.304184 5.311833 3.617958 2.865251 3.618370 9 N 2.598218 7.655180 4.714030 4.189964 4.253676 10 N 9.320897 14.625785 11.546014 11.681500 11.607760 11 C 7.236969 5.126596 4.672520 4.576506 5.108067 12 C 5.570764 5.288714 4.851396 3.002206 3.660249 13 C 4.248639 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524220 3.609083 2.354641 2.456302 2.517646 16 C 5.040965 2.343182 3.623920 2.777719 2.479169 17 C 6.330094 1.348810 4.079622 4.160377 3.809748 18 C 7.062345 2.369872 3.618818 5.045753 4.812635 19 C 6.726473 3.628205 2.370003 4.886908 4.847674 20 C 5.540629 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670651 4.151784 2.852438 2.983367 23 C 1.677543 8.414803 6.560970 4.408219 4.360301 24 C 2.557209 8.556295 6.030204 4.879666 4.868672 25 C 3.983338 9.783427 7.036879 6.335878 6.299929 26 C 4.663358 10.850013 8.385139 7.272696 7.202941 27 C 6.038857 12.026261 9.400729 8.610456 8.532528 28 C 6.743325 12.238418 9.259364 9.102745 9.041784 29 C 6.300863 11.310125 8.062339 8.381072 8.348380 30 C 4.997409 10.055091 6.859810 7.001899 6.985816 31 C 8.165395 13.547281 10.504461 10.525737 10.456954 32 H 8.269822 5.376446 5.224828 5.589614 6.057146 33 H 5.028009 5.671924 5.465521 2.679738 3.332823 34 H 4.752028 2.554217 4.517359 2.435547 1.977691 35 H 8.057359 2.576268 4.533478 6.083366 5.788117 36 H 3.748025 6.102451 2.178264 3.367578 3.651476 37 H 2.408502 9.185840 7.625047 5.178569 5.086248 38 H 4.370053 10.876730 8.763097 7.110867 7.027063 39 H 6.720561 12.875761 10.421630 9.388149 9.293726 40 H 7.134582 11.670620 8.200216 9.014036 8.993458 41 H 4.953980 9.391402 5.925816 6.578386 6.593979 42 H 4.884256 6.213842 2.329950 3.293160 4.059226 43 H 3.905511 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521343 14.280698 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204864 1.344026 6.784115 14.312977 13 C 3.585191 2.425727 1.439029 4.671433 12.095544 14 C 4.258234 3.349684 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854644 4.635808 12.033010 16 C 4.138301 3.715540 3.436152 5.578199 12.897501 17 C 4.757054 4.279705 4.388906 6.619108 13.693670 18 C 5.456947 4.463540 4.867933 6.859400 13.674171 19 C 5.526807 4.016910 4.465651 6.151643 12.901857 20 C 4.936435 3.326755 3.467504 5.038742 12.098823 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935657 6.809331 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271429 8.354737 2.431134 5.370337 26 C 11.273391 10.441017 9.440605 3.704972 4.818494 27 C 12.587598 11.656250 10.704694 4.844015 3.498975 28 C 12.977468 11.827708 10.998588 5.044045 2.586975 29 C 12.119041 10.814819 10.088296 4.204653 3.500519 30 C 10.751223 9.498049 8.739863 2.823617 4.818354 31 C 14.379805 13.175460 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146509 3.226647 2.126159 6.603869 14.047845 34 H 3.986478 4.119160 3.586336 5.784289 13.122796 35 H 6.247907 5.345055 5.864301 7.791803 14.362490 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658297 3.329761 7.685714 38 H 11.132382 10.508039 9.416617 4.059978 5.615695 39 H 13.392333 12.562970 11.561337 5.803265 3.480441 40 H 12.604994 11.152425 10.535497 4.841790 3.482104 41 H 10.143371 8.746066 8.096182 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939045 43 H 4.000194 3.234113 2.078038 4.614617 11.875704 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982603 3.592243 2.540350 1.555754 0.000000 16 C 4.080961 3.709540 3.552692 2.554554 1.394135 17 C 4.484298 4.662790 4.679487 3.816354 2.384609 18 C 4.846723 5.426300 5.059619 4.341483 2.786105 19 C 4.738308 5.332651 4.409824 3.854222 2.431254 20 C 4.279612 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771681 5.504814 3.566060 2.556314 3.607066 23 C 8.789602 7.190652 5.612032 4.708107 5.824179 24 C 8.969955 7.610526 5.671272 4.773333 5.745738 25 C 10.326186 9.035971 6.991598 6.140968 7.019841 26 C 11.444789 10.011487 8.103011 7.267985 8.220770 27 C 12.703131 11.331810 9.338405 8.525725 9.415210 28 C 12.949284 11.760149 9.600241 8.809931 9.569653 29 C 11.978217 10.948847 8.688747 7.912515 8.566129 30 C 10.639336 9.578971 7.349557 6.542392 7.238589 31 C 14.318979 13.167672 10.972417 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198781 4.726861 33 H 3.142801 1.075935 2.841031 3.309730 3.996252 34 H 4.281672 3.495590 3.790408 2.785532 2.174619 35 H 5.599715 6.360164 6.128325 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666123 37 H 9.628328 7.918289 6.519020 5.651596 6.784240 38 H 11.430563 9.852919 8.139646 7.309690 8.353074 39 H 13.576586 12.120265 10.213690 9.408490 10.341492 40 H 12.356087 11.481271 9.143631 8.407652 8.940231 41 H 9.922857 9.026747 6.719884 5.935844 6.508861 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973368 4.270903 2.989839 22 C 4.494085 5.664214 6.081239 5.487400 4.281284 23 C 6.429527 7.627052 8.221834 7.786355 6.640495 24 C 6.543462 7.632146 7.996565 7.391333 6.289052 25 C 7.848104 8.849331 9.095722 8.427532 7.403939 26 C 8.959139 9.998030 10.338795 9.741029 8.707597 27 C 10.183628 11.160508 11.411577 10.768223 9.791981 28 C 10.425159 11.300898 11.382484 10.643276 9.750249 29 C 9.494054 10.304612 10.271428 9.460019 8.610630 30 C 8.171566 9.038189 9.071773 8.280079 7.361718 31 C 11.783881 12.612326 12.633517 11.873565 11.033573 32 H 4.727988 4.846745 5.039868 5.007640 4.812167 33 H 4.037116 5.143735 6.065550 6.028659 5.070155 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947822 4.854801 4.842464 3.900620 2.686817 37 H 7.285792 8.490894 9.163999 8.798379 7.666063 38 H 8.994934 10.102113 10.580201 10.072889 8.995707 39 H 11.058357 12.059872 12.371513 11.771275 10.783229 40 H 9.913320 10.626450 10.454259 9.577046 8.820386 41 H 7.513269 8.310565 8.230693 7.364851 6.487238 42 H 4.061064 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732752 9.810360 9.939827 11.272997 33 H 4.633327 5.291260 6.670205 7.267161 8.716182 34 H 3.878532 4.599696 6.240134 6.583223 7.950668 35 H 6.010099 7.079269 9.170692 8.914635 9.955206 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465569 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865851 6.051878 5.870074 7.065291 43 H 2.813237 3.526824 5.232947 5.433398 6.755134 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664639 13.857841 12.840613 11.518275 33 H 9.578656 10.929148 11.474813 10.773129 9.402137 34 H 8.946366 10.225454 10.606836 9.789129 8.447534 35 H 11.194549 12.223382 12.142951 11.015371 9.868595 36 H 6.234876 7.305225 7.293867 6.206406 4.909550 37 H 2.874555 4.204855 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260675 9.410600 9.524254 8.513308 7.227975 43 H 7.753562 9.007585 9.373755 8.572756 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894432 4.154526 0.000000 34 H 11.991968 5.008643 3.572873 0.000000 35 H 13.351918 5.625593 7.021263 4.248733 0.000000 36 H 8.610157 6.653136 5.401913 4.511807 5.828154 37 H 6.580274 10.666582 7.292631 6.987953 10.097957 38 H 4.566924 12.444699 9.315190 8.853376 11.462933 39 H 2.665387 14.558794 11.651974 11.032025 13.184462 40 H 2.667073 13.164977 11.392954 10.308044 11.141461 41 H 4.583015 10.754236 8.960348 7.902987 9.013959 42 H 10.847434 4.578905 3.826682 4.525831 6.122993 43 H 10.749848 5.144615 2.779308 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530814 6.313313 4.946017 4.292149 0.000000 41 H 4.103894 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426233 10.337904 8.855459 43 H 3.372047 6.051971 7.701672 9.822283 9.108607 41 42 43 41 H 0.000000 42 H 6.496016 0.000000 43 H 6.740258 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828452566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476534921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000065 -0.000036 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2694 2465. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2134 1833. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001098 -0.000000216 -0.000000562 2 9 -0.000001809 0.000002702 0.000000641 3 9 0.000000841 -0.000000068 0.000000319 4 8 -0.000001479 0.000000067 -0.000000601 5 1 -0.000001761 0.000000655 -0.000000307 6 7 -0.000002433 -0.000000333 -0.000001251 7 7 -0.000000890 -0.000000576 -0.000000597 8 7 -0.000001328 -0.000000765 -0.000000995 9 7 0.000000670 -0.000000270 0.000000096 10 7 0.000003725 -0.000000769 0.000001039 11 6 -0.000001714 -0.000000360 -0.000000863 12 6 -0.000002138 -0.000000500 -0.000000970 13 6 -0.000000697 -0.000000882 -0.000000639 14 6 -0.000000777 -0.000000039 -0.000000277 15 6 -0.000000529 0.000000658 0.000000144 16 6 -0.000001259 0.000001399 0.000000177 17 6 -0.000001120 0.000002180 0.000000642 18 6 -0.000000310 0.000002036 0.000000954 19 6 0.000000340 0.000001257 0.000000810 20 6 0.000000298 0.000000842 0.000000494 21 6 0.000000056 -0.000000182 -0.000000199 22 6 -0.000000063 -0.000000237 -0.000000071 23 6 -0.000000487 -0.000000402 -0.000000405 24 6 0.000000392 -0.000000346 0.000000025 25 6 0.000001120 -0.000000416 0.000000187 26 6 0.000000909 -0.000000580 0.000000079 27 6 0.000001578 -0.000000634 0.000000284 28 6 0.000002491 -0.000000669 0.000000573 29 6 0.000002651 -0.000000483 0.000000834 30 6 0.000001989 -0.000000441 0.000000568 31 6 0.000003087 -0.000000662 0.000000957 32 1 -0.000001653 -0.000000216 -0.000000780 33 1 -0.000002589 -0.000000653 -0.000001344 34 1 -0.000001937 0.000001416 -0.000000041 35 1 -0.000000214 0.000002649 0.000001266 36 1 0.000000681 -0.000000152 0.000000196 37 1 -0.000000839 -0.000000426 -0.000000532 38 1 0.000000247 -0.000000649 -0.000000234 39 1 0.000001415 -0.000000773 0.000000175 40 1 0.000003342 -0.000000433 0.000001106 41 1 0.000002148 -0.000000291 0.000000701 42 1 -0.000000004 -0.000001065 -0.000000552 43 1 -0.000000855 -0.000001374 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003725 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000026 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-12 DEPred=-1.53D-11 R=-4.17D-01 Trust test=-4.17D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-7.97343747D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 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1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75916 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08789 0.00000 0.00000 0.00004 0.00004 -3.08785 D80 0.05477 0.00000 0.00000 0.00004 0.00004 0.05481 D81 0.06411 0.00000 0.00000 0.00004 0.00004 0.06415 D82 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-0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.441809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233564 5.343779 7.762169 2 9 0 -0.194405 7.364163 1.412212 3 9 0 2.991351 10.101033 4.849274 4 8 0 2.755381 5.899210 5.089570 5 1 0 1.812180 5.708053 5.018230 6 7 0 4.877957 6.224324 1.533475 7 7 0 4.822032 8.232272 2.564657 8 7 0 4.703350 7.230560 3.463967 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131160 9.169924 15.925980 11 6 0 4.927772 7.576509 1.427355 12 6 0 4.727050 6.045530 2.830289 13 6 0 4.437386 7.514112 4.849487 14 6 0 2.941731 7.292268 5.172580 15 6 0 2.057496 8.057057 4.146132 16 6 0 1.276719 7.346042 3.235936 17 6 0 0.554451 8.056579 2.294858 18 6 0 0.537357 9.448230 2.270979 19 6 0 1.343652 10.155241 3.146610 20 6 0 2.095437 9.442818 4.036930 21 6 0 2.587086 7.820918 6.500030 22 6 0 2.230943 7.104865 7.620927 23 6 0 1.795332 5.502574 9.373656 24 6 0 1.660188 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083430 6.438394 12.146905 27 6 0 0.720717 6.909108 13.395003 28 6 0 0.549312 8.281625 13.593530 29 6 0 0.744333 9.176109 12.536717 30 6 0 1.106471 8.695385 11.293528 31 6 0 0.173855 8.771803 14.881152 32 1 0 5.052088 8.090970 0.489011 33 1 0 4.635056 5.108502 3.351012 34 1 0 1.258573 6.267414 3.203865 35 1 0 -0.148957 9.934306 1.583835 36 1 0 2.595195 8.894971 6.619388 37 1 0 1.646551 4.628499 9.985832 38 1 0 1.216386 5.374989 12.012079 39 1 0 0.571130 6.221924 14.214386 40 1 0 0.610984 10.236044 12.695244 41 1 0 1.258875 9.376323 10.469655 42 1 0 4.715617 8.544804 5.032928 43 1 0 5.023325 6.850326 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799904 4.446622 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438996 4.154136 4.670015 7 N 6.485190 5.219807 3.473202 4.011161 4.631513 8 N 5.304180 5.311831 3.617960 2.865251 3.618373 9 N 2.598219 7.655191 4.714029 4.189964 4.253677 10 N 9.320897 14.625807 11.546014 11.681501 11.607762 11 C 7.236969 5.126599 4.672524 4.576509 5.108074 12 C 5.570760 5.288710 4.851397 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354641 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479173 17 C 6.330102 1.348810 4.079622 4.160378 3.809752 18 C 7.062351 2.369871 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871906 21 C 2.802533 5.816461 2.843827 2.389704 2.694515 22 C 1.766743 6.670659 4.151783 2.852439 2.983367 23 C 1.677543 8.414817 6.560969 4.408220 4.360303 24 C 2.557209 8.556309 6.030203 4.879667 4.868673 25 C 3.983338 9.783444 7.036878 6.335879 6.299930 26 C 4.663357 10.850048 8.385135 7.272697 7.202950 27 C 6.038856 12.026297 9.400726 8.610458 8.532536 28 C 6.743324 12.238438 9.259363 9.102746 9.041786 29 C 6.300862 11.310128 8.062341 8.381073 8.348375 30 C 4.997409 10.055090 6.859812 7.001899 6.985810 31 C 8.165395 13.547303 10.504461 10.525737 10.456955 32 H 8.269823 5.376452 5.224834 5.589617 6.057154 33 H 5.028004 5.671918 5.465521 2.679735 3.332822 34 H 4.752036 2.554217 4.517358 2.435547 1.977697 35 H 8.057367 2.576268 4.533478 6.083367 5.788121 36 H 3.748025 6.102452 2.178263 3.367578 3.651474 37 H 2.408502 9.185855 7.625046 5.178570 5.086250 38 H 4.370052 10.876779 8.763091 7.110868 7.027078 39 H 6.720560 12.875807 10.421626 9.388150 9.293738 40 H 7.134581 11.670611 8.200221 9.014036 8.993449 41 H 4.953979 9.391383 5.925821 6.578386 6.593966 42 H 4.884251 6.213840 2.329950 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438326 12 C 1.317751 2.204863 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189737 2.854643 4.635813 12.033018 16 C 4.138302 3.715543 3.436151 5.578207 12.897515 17 C 4.757055 4.279709 4.388905 6.619117 13.693687 18 C 5.456948 4.463545 4.867933 6.859408 13.674188 19 C 5.526809 4.016915 4.465652 6.151649 12.901869 20 C 4.936437 3.326760 3.467504 5.038745 12.098831 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455291 7.935655 6.809327 2.298158 7.752018 24 C 8.845346 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273383 10.441006 9.440591 3.704971 4.818495 27 C 12.587591 11.656241 10.704681 4.844014 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119044 10.814825 10.088299 4.204654 3.500518 30 C 10.751227 9.498055 8.739867 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047839 34 H 3.986478 4.119162 3.586334 5.784297 13.122810 35 H 6.247909 5.345060 5.864300 7.791813 14.362511 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658294 3.329761 7.685711 38 H 11.132368 10.508022 9.416596 4.059976 5.615696 39 H 13.392322 12.562956 11.561320 5.803264 3.480441 40 H 12.605001 11.152435 10.535506 4.841791 3.482103 41 H 10.143380 8.746080 8.096195 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614609 11.875692 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982607 3.592241 2.540349 1.555753 0.000000 16 C 4.080964 3.709537 3.552691 2.554555 1.394135 17 C 4.484303 4.662788 4.679486 3.816355 2.384609 18 C 4.846729 5.426299 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566056 2.556314 3.607070 23 C 8.789601 7.190648 5.612026 4.708107 5.824184 24 C 8.969954 7.610522 5.671265 4.773333 5.745743 25 C 10.326185 9.035967 6.991591 6.140968 7.019848 26 C 11.444782 10.011476 8.102993 7.267984 8.220781 27 C 12.703124 11.331799 9.338389 8.525723 9.415222 28 C 12.949283 11.760144 9.600234 8.809931 9.569660 29 C 11.978222 10.948849 8.688750 7.912517 8.566131 30 C 10.639342 9.578973 7.349562 6.542393 7.238590 31 C 14.318977 13.167667 10.972410 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198784 4.726866 33 H 3.142801 1.075935 2.841031 3.309727 3.996248 34 H 4.281675 3.495586 3.790407 2.785532 2.174619 35 H 5.599721 6.360163 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918285 6.519015 5.651597 6.784245 38 H 11.430549 9.852900 8.139620 7.309686 8.353088 39 H 13.576575 12.120250 10.213669 9.408488 10.341506 40 H 12.356096 11.481278 9.143641 8.407655 8.940230 41 H 9.922869 9.026756 6.719899 5.935847 6.508856 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811415 2.398479 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494092 5.664221 6.081245 5.487403 4.281287 23 C 6.429537 7.627064 8.221844 7.786362 6.640499 24 C 6.543472 7.632158 7.996576 7.391340 6.289056 25 C 7.848115 8.849345 9.095734 8.427541 7.403944 26 C 8.959161 9.998058 10.338821 9.741046 8.707606 27 C 10.183649 11.160536 11.411603 10.768241 9.791990 28 C 10.425172 11.300914 11.382499 10.643287 9.750255 29 C 9.494057 10.304614 10.271430 9.460021 8.610632 30 C 8.171566 9.038188 9.071772 8.280079 7.361719 31 C 11.783895 12.612343 12.633533 11.873576 11.033580 32 H 4.727993 4.846752 5.039876 5.007648 4.812173 33 H 4.037110 5.143730 6.065546 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900619 2.686816 37 H 7.285802 8.490906 9.164010 8.798385 7.666067 38 H 8.994964 10.102151 10.580236 10.072912 8.995719 39 H 11.058385 12.059908 12.371547 11.771298 10.783241 40 H 9.913316 10.626443 10.454252 9.577043 8.820386 41 H 7.513258 8.310550 8.230677 7.364841 6.487233 42 H 4.061062 5.005067 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097688 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397114 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272998 33 H 4.633324 5.291256 6.670199 7.267155 8.716175 34 H 3.878535 4.599703 6.240145 6.583234 7.950679 35 H 6.010101 7.079275 9.170704 8.914648 9.955221 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184178 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770900 4.061395 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870067 7.065284 43 H 2.813235 3.526818 5.232937 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425287 13.664634 13.857842 12.840619 11.518281 33 H 9.578642 10.929135 11.474807 10.773129 9.402137 34 H 8.946389 10.225476 10.606849 9.789131 8.447533 35 H 11.194580 12.223414 12.142970 11.015374 9.868594 36 H 6.234873 7.305223 7.293867 6.206409 4.909553 37 H 2.874555 4.204854 5.250214 5.291669 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260655 9.410581 9.524247 8.513313 7.227982 43 H 7.753536 9.007560 9.373744 8.572759 7.247292 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008647 3.572865 0.000000 35 H 13.351939 5.625601 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828154 37 H 6.580271 10.666583 7.292626 6.987964 10.097969 38 H 4.566925 12.444688 9.315170 8.853408 11.462975 39 H 2.665387 14.558786 11.651957 11.032054 13.184503 40 H 2.667073 13.164987 11.392959 10.308039 11.141452 41 H 4.583015 10.754248 8.960355 7.902975 9.013941 42 H 10.847426 4.578904 3.826683 4.525829 6.122992 43 H 10.749836 5.144614 2.779311 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530819 6.313309 4.946017 4.292149 0.000000 41 H 4.103901 4.788132 4.288538 4.944315 2.472272 42 H 2.671265 7.020532 8.426203 10.337878 8.855473 43 H 3.372047 6.051962 7.701633 9.822250 9.108619 41 42 43 41 H 0.000000 42 H 6.496036 0.000000 43 H 6.740279 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825154354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473236767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1373. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2960 851. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001095 -0.000000175 -0.000000474 2 9 -0.000001813 0.000002710 0.000000681 3 9 0.000000931 0.000000051 0.000000387 4 8 -0.000001634 0.000000078 -0.000000575 5 1 -0.000001661 0.000000650 -0.000000358 6 7 -0.000002476 -0.000000313 -0.000001036 7 7 -0.000000964 -0.000000471 -0.000000768 8 7 -0.000001215 -0.000000680 -0.000000729 9 7 0.000000634 -0.000000141 0.000000073 10 7 0.000003689 -0.000000765 0.000001055 11 6 -0.000001666 -0.000000437 -0.000000824 12 6 -0.000002178 -0.000000677 -0.000001376 13 6 -0.000000696 -0.000000862 -0.000000687 14 6 -0.000000691 -0.000000013 -0.000000260 15 6 -0.000000541 0.000000684 0.000000172 16 6 -0.000001259 0.000001382 0.000000253 17 6 -0.000001150 0.000002005 0.000000550 18 6 -0.000000294 0.000002117 0.000000932 19 6 0.000000387 0.000001447 0.000000856 20 6 0.000000156 0.000000644 0.000000395 21 6 -0.000000008 -0.000000126 -0.000000019 22 6 -0.000000028 -0.000000281 -0.000000346 23 6 -0.000000480 -0.000000384 -0.000000438 24 6 0.000000411 -0.000000535 0.000000087 25 6 0.000001104 -0.000000472 0.000000240 26 6 0.000000898 -0.000000608 0.000000069 27 6 0.000001559 -0.000000677 0.000000270 28 6 0.000002446 -0.000000608 0.000000662 29 6 0.000002677 -0.000000472 0.000000820 30 6 0.000002007 -0.000000355 0.000000606 31 6 0.000003156 -0.000000690 0.000000898 32 1 -0.000001666 -0.000000207 -0.000000735 33 1 -0.000002555 -0.000000625 -0.000001326 34 1 -0.000001912 0.000001418 -0.000000031 35 1 -0.000000218 0.000002627 0.000001268 36 1 0.000000701 -0.000000233 0.000000168 37 1 -0.000000829 -0.000000409 -0.000000541 38 1 0.000000217 -0.000000631 -0.000000237 39 1 0.000001400 -0.000000767 0.000000151 40 1 0.000003360 -0.000000444 0.000001099 41 1 0.000002171 -0.000000289 0.000000684 42 1 0.000000010 -0.000001090 -0.000000562 43 1 -0.000000885 -0.000001375 -0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000032 Search for a local minimum. Step number 161 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -2.77D-11 DEPred=-5.44D-12 R= 5.10D+00 Trust test= 5.10D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.30216240D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 0.00000 0.00000 0.00001 0.00001 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00006 -0.00006 -3.08790 D80 0.05481 -0.00000 0.00000 -0.00006 -0.00006 0.05475 D81 0.06415 -0.00000 0.00000 -0.00006 -0.00006 0.06409 D82 -3.07638 -0.00000 0.00000 -0.00006 -0.00006 -3.07644 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.048615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233587 5.343780 7.762173 2 9 0 -0.194417 7.364135 1.412232 3 9 0 2.991341 10.101035 4.849269 4 8 0 2.755403 5.899211 5.089574 5 1 0 1.812204 5.708047 5.018234 6 7 0 4.877955 6.224335 1.533468 7 7 0 4.822017 8.232285 2.564647 8 7 0 4.703353 7.230573 3.463960 9 7 0 1.900432 7.716657 8.766762 10 7 0 -0.131181 9.169927 15.925971 11 6 0 4.927755 7.576520 1.427345 12 6 0 4.727061 6.045542 2.830284 13 6 0 4.437395 7.514125 4.849481 14 6 0 2.941743 7.292271 5.172582 15 6 0 2.057497 8.057051 4.146137 16 6 0 1.276719 7.346029 3.235947 17 6 0 0.554440 8.056558 2.294872 18 6 0 0.537337 9.448209 2.270990 19 6 0 1.343632 10.155228 3.146615 20 6 0 2.095427 9.442812 4.036932 21 6 0 2.587098 7.820920 6.500032 22 6 0 2.230958 7.104866 7.620929 23 6 0 1.795349 5.502574 9.373658 24 6 0 1.660197 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084018 26 6 0 1.083366 6.438390 12.146888 27 6 0 0.720647 6.909105 13.394985 28 6 0 0.549303 8.281627 13.593526 29 6 0 0.744392 9.176115 12.536729 30 6 0 1.106534 8.695390 11.293541 31 6 0 0.173841 8.771806 14.881145 32 1 0 5.052057 8.090981 0.488999 33 1 0 4.635082 5.108514 3.351010 34 1 0 1.258580 6.267400 3.203879 35 1 0 -0.148985 9.934279 1.583850 36 1 0 2.595203 8.894973 6.619389 37 1 0 1.646577 4.628498 9.985834 38 1 0 1.216270 5.374979 12.012050 39 1 0 0.571007 6.221916 14.214354 40 1 0 0.611090 10.236055 12.695267 41 1 0 1.258990 9.376333 10.469681 42 1 0 4.715619 8.544820 5.032919 43 1 0 5.023341 6.850344 5.481699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092163 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799902 4.446617 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438994 4.154134 4.670009 7 N 6.485191 5.219803 3.473197 4.011158 4.631506 8 N 5.304184 5.311833 3.617958 2.865250 3.618370 9 N 2.598218 7.655179 4.714031 4.189963 4.253676 10 N 9.320898 14.625782 11.546014 11.681500 11.607760 11 C 7.236968 5.126595 4.672520 4.576505 5.108066 12 C 5.570764 5.288714 4.851397 3.002206 3.660249 13 C 4.248640 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524220 3.609083 2.354641 2.456302 2.517646 16 C 5.040964 2.343182 3.623920 2.777719 2.479169 17 C 6.330093 1.348810 4.079622 4.160377 3.809747 18 C 7.062343 2.369872 3.618818 5.045753 4.812635 19 C 6.726472 3.628205 2.370003 4.886908 4.847674 20 C 5.540629 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670650 4.151784 2.852438 2.983367 23 C 1.677543 8.414801 6.560970 4.408219 4.360300 24 C 2.557209 8.556293 6.030205 4.879666 4.868671 25 C 3.983338 9.783425 7.036880 6.335878 6.299928 26 C 4.663358 10.850003 8.385140 7.272696 7.202938 27 C 6.038857 12.026252 9.400730 8.610456 8.532525 28 C 6.743325 12.238416 9.259364 9.102745 9.041784 29 C 6.300863 11.310130 8.062338 8.381073 8.348382 30 C 4.997410 10.055097 6.859809 7.001899 6.985819 31 C 8.165396 13.547279 10.504461 10.525737 10.456953 32 H 8.269821 5.376444 5.224828 5.589613 6.057144 33 H 5.028010 5.671926 5.465522 2.679739 3.332824 34 H 4.752027 2.554217 4.517359 2.435547 1.977691 35 H 8.057357 2.576268 4.533478 6.083366 5.788117 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408501 9.185838 7.625048 5.178568 5.086247 38 H 4.370053 10.876714 8.763100 7.110867 7.027057 39 H 6.720561 12.875747 10.421631 9.388149 9.293721 40 H 7.134582 11.670631 8.200213 9.014036 8.993462 41 H 4.953980 9.391416 5.925813 6.578387 6.593985 42 H 4.884257 6.213842 2.329950 3.293160 4.059226 43 H 3.905512 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521344 14.280698 13.506871 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204864 1.344026 6.784116 14.312977 13 C 3.585191 2.425727 1.439029 4.671433 12.095545 14 C 4.258234 3.349684 2.454887 3.765974 11.340363 15 C 4.259093 3.189732 2.854643 4.635807 12.033009 16 C 4.138301 3.715539 3.436152 5.578198 12.897500 17 C 4.757054 4.279704 4.388906 6.619107 13.693667 18 C 5.456947 4.463540 4.867934 6.859398 13.674168 19 C 5.526808 4.016909 4.465652 6.151642 12.901854 20 C 4.936435 3.326754 3.467504 5.038741 12.098822 21 C 5.697707 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935658 6.809332 2.298158 7.752020 24 C 8.845348 7.970604 6.993622 1.333216 6.837680 25 C 10.265279 9.271429 8.354737 2.431134 5.370337 26 C 11.273394 10.441021 9.440610 3.704972 4.818494 27 C 12.587601 11.656254 10.704698 4.844015 3.498975 28 C 12.977468 11.827708 10.998589 5.044045 2.586975 29 C 12.119039 10.814817 10.088293 4.204652 3.500519 30 C 10.751221 9.498046 8.739860 2.823616 4.818354 31 C 14.379805 13.175460 12.379177 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146509 3.226648 2.126159 6.603869 14.047846 34 H 3.986477 4.119159 3.586336 5.784288 13.122795 35 H 6.247908 5.345055 5.864301 7.791802 14.362486 36 H 6.181412 4.673199 4.143822 2.546044 9.701610 37 H 9.188634 8.839950 7.658298 3.329761 7.685716 38 H 11.132387 10.508046 9.416626 4.059980 5.615695 39 H 13.392337 12.562975 11.561343 5.803265 3.480441 40 H 12.604990 11.152419 10.535491 4.841789 3.482104 41 H 10.143367 8.746060 8.096175 2.462905 5.634384 42 H 4.202042 2.490254 2.046712 4.748969 11.939046 43 H 4.000194 3.234113 2.078038 4.614618 11.875705 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982602 3.592243 2.540350 1.555753 0.000000 16 C 4.080959 3.709540 3.552692 2.554554 1.394135 17 C 4.484297 4.662790 4.679487 3.816355 2.384609 18 C 4.846723 5.426301 5.059619 4.341483 2.786105 19 C 4.738308 5.332652 4.409824 3.854222 2.431254 20 C 4.279611 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771680 5.504814 3.566060 2.556314 3.607066 23 C 8.789602 7.190653 5.612034 4.708107 5.824178 24 C 8.969956 7.610527 5.671273 4.773334 5.745737 25 C 10.326186 9.035972 6.991599 6.140968 7.019841 26 C 11.444792 10.011491 8.103016 7.267986 8.220767 27 C 12.703133 11.331813 9.338410 8.525725 9.415207 28 C 12.949284 11.760149 9.600241 8.809931 9.569652 29 C 11.978215 10.948845 8.688744 7.912514 8.566130 30 C 10.639334 9.578968 7.349553 6.542391 7.238591 31 C 14.318979 13.167672 10.972418 10.203260 10.922428 32 H 1.077318 3.125869 4.441213 5.198780 4.726859 33 H 3.142801 1.075935 2.841031 3.309730 3.996253 34 H 4.281671 3.495590 3.790408 2.785532 2.174619 35 H 5.599715 6.360165 6.128325 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918289 6.519021 5.651596 6.784239 38 H 11.430568 9.852926 8.139656 7.309692 8.353069 39 H 13.576590 12.120270 10.213697 9.408491 10.341488 40 H 12.356083 11.481267 9.143624 8.407651 8.940233 41 H 9.922852 9.026742 6.719875 5.935842 6.508865 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384451 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549206 4.676601 4.973368 4.270903 2.989839 22 C 4.494085 5.664213 6.081238 5.487399 4.281284 23 C 6.429525 7.627050 8.221832 7.786354 6.640494 24 C 6.543461 7.632145 7.996563 7.391332 6.289051 25 C 7.848103 8.849329 9.095719 8.427530 7.403939 26 C 8.959133 9.998022 10.338787 9.741024 8.707594 27 C 10.183622 11.160500 11.411569 10.768218 9.791978 28 C 10.425158 11.300896 11.382481 10.643274 9.750247 29 C 9.494057 10.304616 10.271431 9.460021 8.610631 30 C 8.171570 9.038194 9.071778 8.280081 7.361720 31 C 11.783880 12.612324 12.633514 11.873562 11.033571 32 H 4.727986 4.846743 5.039867 5.007640 4.812166 33 H 4.037117 5.143737 6.065551 6.028660 5.070155 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285791 8.490892 9.163997 8.798377 7.666063 38 H 8.994925 10.102100 10.580189 10.072882 8.995704 39 H 11.058349 12.059861 12.371502 11.771268 10.783225 40 H 9.913326 10.626458 10.454266 9.577051 8.820388 41 H 7.513278 8.310577 8.230703 7.364858 6.487241 42 H 4.061064 5.005068 5.089441 4.185912 2.943431 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218351 1.403301 0.000000 25 C 4.792878 3.598273 2.551318 1.467603 0.000000 26 C 6.004963 4.716510 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455527 5.537602 4.960286 3.745630 2.413882 30 C 5.092592 4.157184 3.788733 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678730 4.211372 32 H 6.502421 7.732752 9.810360 9.939827 11.272997 33 H 4.633327 5.291261 6.670206 7.267162 8.716183 34 H 3.878532 4.599696 6.240133 6.583222 7.950667 35 H 6.010099 7.079268 9.170690 8.914633 9.955203 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184184 4.827426 2.704206 2.736315 2.159458 39 H 8.132171 6.856259 5.044681 4.638571 3.393261 40 H 6.936744 6.178772 5.902660 4.610815 3.394535 41 H 4.465567 3.770898 4.061398 2.659498 2.142540 42 H 2.684596 3.865851 6.051880 5.870076 7.065293 43 H 2.813237 3.526825 5.232949 5.433399 6.755136 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425295 13.664641 13.857841 12.840611 11.518272 33 H 9.578660 10.929151 11.474814 10.773128 9.402134 34 H 8.946360 10.225449 10.606835 9.789132 8.447538 35 H 11.194539 12.223373 12.142948 11.015375 9.868600 36 H 6.234877 7.305226 7.293866 6.206404 4.909549 37 H 2.874556 4.204856 5.250219 5.291675 4.305968 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260682 9.410606 9.524255 8.513304 7.227970 43 H 7.753570 9.007592 9.373757 8.572751 7.247281 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894433 4.154526 0.000000 34 H 11.991967 5.008641 3.572874 0.000000 35 H 13.351915 5.625592 7.021265 4.248733 0.000000 36 H 8.610156 6.653136 5.401914 4.511808 5.828154 37 H 6.580275 10.666582 7.292631 6.987951 10.097955 38 H 4.566924 12.444703 9.315197 8.853366 11.462918 39 H 2.665387 14.558798 11.651979 11.032017 13.184448 40 H 2.667073 13.164973 11.392950 10.308051 11.141470 41 H 4.583015 10.754231 8.960343 7.902996 9.013972 42 H 10.847434 4.578905 3.826682 4.525831 6.122993 43 H 10.749849 5.144615 2.779308 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585788 2.201806 0.000000 39 H 8.302174 4.645020 2.446183 0.000000 40 H 6.530811 6.313315 4.946017 4.292149 0.000000 41 H 4.103891 4.788138 4.288538 4.944314 2.472272 42 H 2.671265 7.020539 8.426245 10.337913 8.855451 43 H 3.372047 6.051972 7.701687 9.822294 9.108598 41 42 43 41 H 0.000000 42 H 6.496005 0.000000 43 H 6.740246 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355784 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828790587 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476872936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3194 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3436 1156. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001092 -0.000000225 -0.000000581 2 9 -0.000001817 0.000002698 0.000000639 3 9 0.000000792 -0.000000091 0.000000277 4 8 -0.000001501 0.000000070 -0.000000596 5 1 -0.000001726 0.000000674 -0.000000309 6 7 -0.000002439 -0.000000340 -0.000001238 7 7 -0.000000894 -0.000000593 -0.000000595 8 7 -0.000001337 -0.000000780 -0.000000980 9 7 0.000000664 -0.000000352 0.000000111 10 7 0.000003710 -0.000000755 0.000001076 11 6 -0.000001702 -0.000000333 -0.000000876 12 6 -0.000002136 -0.000000502 -0.000000952 13 6 -0.000000672 -0.000000872 -0.000000661 14 6 -0.000000784 -0.000000093 -0.000000247 15 6 -0.000000557 0.000000730 0.000000125 16 6 -0.000001273 0.000001422 0.000000164 17 6 -0.000001109 0.000002071 0.000000657 18 6 -0.000000368 0.000001923 0.000000878 19 6 0.000000416 0.000001528 0.000000884 20 6 0.000000381 0.000000729 0.000000582 21 6 0.000000033 -0.000000189 -0.000000130 22 6 -0.000000068 -0.000000210 -0.000000047 23 6 -0.000000486 -0.000000357 -0.000000408 24 6 0.000000409 -0.000000274 -0.000000033 25 6 0.000001126 -0.000000414 0.000000165 26 6 0.000000914 -0.000000582 0.000000067 27 6 0.000001584 -0.000000647 0.000000286 28 6 0.000002477 -0.000000645 0.000000610 29 6 0.000002654 -0.000000492 0.000000809 30 6 0.000001988 -0.000000440 0.000000564 31 6 0.000003108 -0.000000682 0.000000909 32 1 -0.000001652 -0.000000212 -0.000000784 33 1 -0.000002592 -0.000000648 -0.000001346 34 1 -0.000001936 0.000001417 -0.000000047 35 1 -0.000000237 0.000002677 0.000001239 36 1 0.000000687 -0.000000182 0.000000184 37 1 -0.000000843 -0.000000419 -0.000000532 38 1 0.000000250 -0.000000646 -0.000000237 39 1 0.000001419 -0.000000778 0.000000175 40 1 0.000003340 -0.000000433 0.000001099 41 1 0.000002142 -0.000000307 0.000000709 42 1 -0.000000012 -0.000001080 -0.000000554 43 1 -0.000000861 -0.000001369 -0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003710 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000031 Search for a local minimum. Step number 162 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 1.23D-11 DEPred=-1.05D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.33274081D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 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2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00001 -0.00001 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75916 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10490 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00001 0.00001 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08790 0.00000 0.00000 0.00006 0.00006 -3.08785 D80 0.05475 0.00000 0.00000 0.00006 0.00006 0.05481 D81 0.06409 0.00000 0.00000 0.00006 0.00006 0.06415 D82 -3.07644 0.00000 0.00000 0.00006 0.00006 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.064939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233563 5.343779 7.762169 2 9 0 -0.194404 7.364163 1.412210 3 9 0 2.991349 10.101033 4.849275 4 8 0 2.755379 5.899210 5.089570 5 1 0 1.812179 5.708053 5.018229 6 7 0 4.877958 6.224324 1.533476 7 7 0 4.822033 8.232272 2.564658 8 7 0 4.703349 7.230560 3.463967 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131159 9.169924 15.925980 11 6 0 4.927773 7.576508 1.427356 12 6 0 4.727050 6.045530 2.830290 13 6 0 4.437385 7.514112 4.849488 14 6 0 2.941729 7.292269 5.172580 15 6 0 2.057496 8.057057 4.146131 16 6 0 1.276719 7.346042 3.235934 17 6 0 0.554451 8.056579 2.294856 18 6 0 0.537358 9.448230 2.270977 19 6 0 1.343652 10.155242 3.146609 20 6 0 2.095436 9.442818 4.036930 21 6 0 2.587084 7.820918 6.500030 22 6 0 2.230942 7.104865 7.620927 23 6 0 1.795332 5.502574 9.373656 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083430 6.438394 12.146905 27 6 0 0.720718 6.909108 13.395004 28 6 0 0.549313 8.281625 13.593531 29 6 0 0.744334 9.176109 12.536718 30 6 0 1.106471 8.695385 11.293528 31 6 0 0.173856 8.771803 14.881153 32 1 0 5.052090 8.090969 0.489012 33 1 0 4.635055 5.108502 3.351014 34 1 0 1.258573 6.267414 3.203864 35 1 0 -0.148956 9.934306 1.583833 36 1 0 2.595194 8.894971 6.619388 37 1 0 1.646552 4.628499 9.985832 38 1 0 1.216387 5.374989 12.012078 39 1 0 0.571131 6.221923 14.214386 40 1 0 0.610984 10.236044 12.695245 41 1 0 1.258876 9.376324 10.469655 42 1 0 4.715615 8.544805 5.032928 43 1 0 5.023324 6.850327 5.481709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092176 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446623 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438997 4.154136 4.670015 7 N 6.485190 5.219807 3.473203 4.011161 4.631513 8 N 5.304180 5.311831 3.617961 2.865251 3.618373 9 N 2.598219 7.655193 4.714028 4.189964 4.253677 10 N 9.320896 14.625810 11.546014 11.681501 11.607762 11 C 7.236968 5.126599 4.672525 4.576509 5.108074 12 C 5.570759 5.288710 4.851398 3.002206 3.660251 13 C 4.248634 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951780 15 C 4.524224 3.609083 2.354640 2.456302 2.517649 16 C 5.040973 2.343182 3.623920 2.777719 2.479174 17 C 6.330103 1.348810 4.079622 4.160378 3.809752 18 C 7.062352 2.369872 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871906 21 C 2.802533 5.816461 2.843826 2.389704 2.694515 22 C 1.766742 6.670660 4.151782 2.852438 2.983367 23 C 1.677543 8.414819 6.560968 4.408220 4.360303 24 C 2.557208 8.556311 6.030202 4.879667 4.868674 25 C 3.983338 9.783446 7.036877 6.335879 6.299930 26 C 4.663357 10.850050 8.385135 7.272697 7.202950 27 C 6.038856 12.026299 9.400725 8.610457 8.532536 28 C 6.743324 12.238441 9.259363 9.102746 9.041786 29 C 6.300862 11.310130 8.062341 8.381073 8.348375 30 C 4.997409 10.055092 6.859811 7.001899 6.985810 31 C 8.165394 13.547306 10.504461 10.525737 10.456955 32 H 8.269823 5.376452 5.224835 5.589617 6.057155 33 H 5.028003 5.671917 5.465521 2.679735 3.332821 34 H 4.752037 2.554217 4.517358 2.435547 1.977697 35 H 8.057368 2.576268 4.533478 6.083367 5.788121 36 H 3.748024 6.102453 2.178262 3.367578 3.651474 37 H 2.408502 9.185857 7.625046 5.178570 5.086250 38 H 4.370052 10.876781 8.763090 7.110867 7.027078 39 H 6.720560 12.875810 10.421625 9.388150 9.293738 40 H 7.134581 11.670614 8.200220 9.014036 8.993449 41 H 4.953979 9.391386 5.925820 6.578386 6.593967 42 H 4.884250 6.213840 2.329950 3.293160 4.059226 43 H 3.905502 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017666 0.000000 10 N 15.521340 14.280694 13.506864 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671427 12.095536 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189737 2.854643 4.635813 12.033019 16 C 4.138301 3.715543 3.436150 5.578208 12.897517 17 C 4.757055 4.279709 4.388905 6.619119 13.693690 18 C 5.456949 4.463546 4.867933 6.859409 13.674191 19 C 5.526810 4.016916 4.465652 6.151650 12.901870 20 C 4.936438 3.326760 3.467504 5.038746 12.098831 21 C 5.697708 4.544377 3.747636 2.370747 9.902383 22 C 6.696201 5.792292 4.838275 1.340324 8.877945 23 C 8.455290 7.935655 6.809325 2.298158 7.752018 24 C 8.845345 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273382 10.441006 9.440590 3.704971 4.818495 27 C 12.587590 11.656240 10.704680 4.844014 3.498975 28 C 12.977464 11.827705 10.998582 5.044045 2.586975 29 C 12.119043 10.814824 10.088298 4.204654 3.500518 30 C 10.751227 9.498054 8.739866 2.823618 4.818354 31 C 14.379802 13.175457 12.379170 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603863 14.047837 34 H 3.986477 4.119162 3.586333 5.784298 13.122811 35 H 6.247909 5.345060 5.864300 7.791815 14.362513 36 H 6.181413 4.673202 4.143822 2.546044 9.701611 37 H 9.188632 8.839948 7.658292 3.329761 7.685711 38 H 11.132367 10.508021 9.416595 4.059976 5.615696 39 H 13.392321 12.562955 11.561318 5.803264 3.480441 40 H 12.605001 11.152435 10.535505 4.841791 3.482103 41 H 10.143380 8.746080 8.096194 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748962 11.939036 43 H 4.000194 3.234111 2.078038 4.614608 11.875691 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982607 3.592241 2.540349 1.555753 0.000000 16 C 4.080964 3.709537 3.552691 2.554554 1.394135 17 C 4.484303 4.662787 4.679486 3.816355 2.384609 18 C 4.846729 5.426299 5.059619 4.341483 2.786106 19 C 4.738314 5.332651 4.409824 3.854222 2.431254 20 C 4.279617 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498406 1.472198 2.424266 22 C 6.771681 5.504811 3.566055 2.556313 3.607071 23 C 8.789600 7.190647 5.612025 4.708107 5.824185 24 C 8.969954 7.610521 5.671264 4.773333 5.745744 25 C 10.326185 9.035966 6.991590 6.140968 7.019848 26 C 11.444781 10.011474 8.102992 7.267983 8.220782 27 C 12.703123 11.331798 9.338388 8.525723 9.415222 28 C 12.949282 11.760143 9.600233 8.809931 9.569661 29 C 11.978222 10.948849 8.688749 7.912517 8.566132 30 C 10.639341 9.578973 7.349561 6.542393 7.238591 31 C 14.318977 13.167666 10.972409 10.203260 10.922438 32 H 1.077318 3.125869 4.441214 5.198784 4.726866 33 H 3.142801 1.075935 2.841031 3.309727 3.996248 34 H 4.281675 3.495586 3.790407 2.785532 2.174619 35 H 5.599721 6.360163 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519014 5.651596 6.784246 38 H 11.430548 9.852899 8.139618 7.309686 8.353088 39 H 13.576575 12.120249 10.213667 9.408487 10.341507 40 H 12.356096 11.481277 9.143640 8.407655 8.940231 41 H 9.922869 9.026756 6.719898 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150328 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494093 5.664222 6.081246 5.487404 4.281287 23 C 6.429538 7.627065 8.221846 7.786363 6.640499 24 C 6.543474 7.632160 7.996577 7.391341 6.289056 25 C 7.848117 8.849347 9.095736 8.427542 7.403945 26 C 8.959162 9.998060 10.338823 9.741047 8.707607 27 C 10.183651 11.160538 11.411605 10.768242 9.791991 28 C 10.425173 11.300916 11.382501 10.643289 9.750256 29 C 9.494059 10.304616 10.271432 9.460023 8.610633 30 C 8.171568 9.038190 9.071774 8.280080 7.361720 31 C 11.783896 12.612345 12.633535 11.873578 11.033580 32 H 4.727993 4.846753 5.039877 5.007649 4.812174 33 H 4.037109 5.143729 6.065545 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842464 3.900620 2.686817 37 H 7.285804 8.490908 9.164011 8.798386 7.666068 38 H 8.994965 10.102153 10.580238 10.072913 8.995719 39 H 11.058386 12.059910 12.371549 11.771299 10.783241 40 H 9.913318 10.626445 10.454254 9.577044 8.820386 41 H 7.513260 8.310552 8.230679 7.364843 6.487234 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397114 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502425 7.732754 9.810360 9.939827 11.272997 33 H 4.633324 5.291255 6.670198 7.267154 8.716174 34 H 3.878535 4.599704 6.240146 6.583235 7.950681 35 H 6.010102 7.079277 9.170706 8.914649 9.955223 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184178 4.827423 2.704206 2.736313 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770901 4.061396 2.659498 2.142540 42 H 2.684594 3.865846 6.051870 5.870066 7.065283 43 H 2.813235 3.526817 5.232936 5.433386 6.755121 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425286 13.664634 13.857841 12.840619 11.518281 33 H 9.578641 10.929133 11.474805 10.773128 9.402136 34 H 8.946390 10.225478 10.606851 9.789132 8.447535 35 H 11.194582 12.223417 12.142972 11.015376 9.868597 36 H 6.234873 7.305223 7.293867 6.206409 4.909553 37 H 2.874555 4.204854 5.250214 5.291669 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864509 3.385328 2.139530 1.079662 42 H 8.260654 9.410580 9.524246 8.513312 7.227981 43 H 7.753534 9.007558 9.373742 8.572757 7.247290 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991983 5.008647 3.572864 0.000000 35 H 13.351941 5.625602 7.021259 4.248734 0.000000 36 H 8.610157 6.653140 5.401912 4.511809 5.828155 37 H 6.580271 10.666582 7.292624 6.987965 10.097971 38 H 4.566925 12.444687 9.315168 8.853409 11.462977 39 H 2.665387 14.558786 11.651955 11.032056 13.184506 40 H 2.667073 13.164987 11.392958 10.308041 11.141455 41 H 4.583015 10.754248 8.960354 7.902977 9.013943 42 H 10.847425 4.578904 3.826683 4.525829 6.122991 43 H 10.749835 5.144614 2.779311 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530819 6.313309 4.946017 4.292149 0.000000 41 H 4.103901 4.788133 4.288538 4.944315 2.472272 42 H 2.671265 7.020531 8.426202 10.337877 8.855472 43 H 3.372047 6.051961 7.701631 9.822249 9.108618 41 42 43 41 H 0.000000 42 H 6.496035 0.000000 43 H 6.740277 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825110470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473192881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000055 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3436 1156. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001053 -0.000000314 -0.000000608 2 9 -0.000001810 0.000002724 0.000000691 3 9 0.000000895 0.000000024 0.000000348 4 8 -0.000001631 0.000000067 -0.000000561 5 1 -0.000001678 0.000000646 -0.000000360 6 7 -0.000002471 -0.000000413 -0.000001093 7 7 -0.000000994 -0.000000592 -0.000000681 8 7 -0.000001204 -0.000000636 -0.000000763 9 7 0.000000621 -0.000000265 0.000000124 10 7 0.000003678 -0.000000751 0.000001093 11 6 -0.000001652 -0.000000324 -0.000000818 12 6 -0.000002204 -0.000000592 -0.000001274 13 6 -0.000000648 -0.000000872 -0.000000804 14 6 -0.000000602 -0.000000040 -0.000000402 15 6 -0.000000621 0.000000806 0.000000108 16 6 -0.000001256 0.000001383 0.000000275 17 6 -0.000001135 0.000002028 0.000000555 18 6 -0.000000218 0.000002256 0.000001009 19 6 0.000000394 0.000001099 0.000000870 20 6 0.000000121 0.000000772 0.000000370 21 6 -0.000000003 -0.000000122 -0.000000033 22 6 -0.000000109 -0.000000178 -0.000000116 23 6 -0.000000526 -0.000000344 -0.000000293 24 6 0.000000445 -0.000000380 -0.000000054 25 6 0.000001105 -0.000000493 0.000000243 26 6 0.000000910 -0.000000588 0.000000034 27 6 0.000001563 -0.000000706 0.000000284 28 6 0.000002428 -0.000000570 0.000000706 29 6 0.000002678 -0.000000467 0.000000785 30 6 0.000002008 -0.000000387 0.000000600 31 6 0.000003175 -0.000000712 0.000000845 32 1 -0.000001662 -0.000000211 -0.000000755 33 1 -0.000002550 -0.000000628 -0.000001341 34 1 -0.000001905 0.000001410 -0.000000029 35 1 -0.000000209 0.000002610 0.000001275 36 1 0.000000699 -0.000000181 0.000000168 37 1 -0.000000827 -0.000000437 -0.000000540 38 1 0.000000220 -0.000000637 -0.000000229 39 1 0.000001406 -0.000000768 0.000000156 40 1 0.000003353 -0.000000443 0.000001101 41 1 0.000002163 -0.000000302 0.000000695 42 1 0.000000004 -0.000001093 -0.000000547 43 1 -0.000000898 -0.000001377 -0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000030 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= -4.09D-12 DEPred=-1.06D-11 R= 3.84D-01 Trust test= 3.84D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.73093316D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 -0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 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1.01783 D45 0.10490 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00003 -0.00003 -3.08788 D80 0.05481 -0.00000 0.00000 -0.00003 -0.00003 0.05478 D81 0.06415 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.268879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233578 5.343779 7.762172 2 9 0 -0.194413 7.364147 1.412226 3 9 0 2.991346 10.101034 4.849271 4 8 0 2.755395 5.899210 5.089572 5 1 0 1.812195 5.708049 5.018233 6 7 0 4.877955 6.224331 1.533470 7 7 0 4.822022 8.232280 2.564651 8 7 0 4.703352 7.230568 3.463962 9 7 0 1.900429 7.716657 8.766761 10 7 0 -0.131175 9.169926 15.925974 11 6 0 4.927760 7.576516 1.427348 12 6 0 4.727056 6.045537 2.830285 13 6 0 4.437392 7.514120 4.849483 14 6 0 2.941739 7.292270 5.172581 15 6 0 2.057497 8.057053 4.146135 16 6 0 1.276719 7.346034 3.235944 17 6 0 0.554444 8.056566 2.294868 18 6 0 0.537345 9.448218 2.270987 19 6 0 1.343641 10.155233 3.146613 20 6 0 2.095432 9.442814 4.036932 21 6 0 2.587094 7.820919 6.500032 22 6 0 2.230953 7.104865 7.620928 23 6 0 1.795343 5.502574 9.373657 24 6 0 1.660194 6.847936 9.749144 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083391 6.438392 12.146895 27 6 0 0.720674 6.909106 13.394992 28 6 0 0.549306 8.281627 13.593527 29 6 0 0.744368 9.176113 12.536724 30 6 0 1.106509 8.695388 11.293535 31 6 0 0.173845 8.771805 14.881147 32 1 0 5.052067 8.090977 0.489003 33 1 0 4.635072 5.108509 3.351010 34 1 0 1.258577 6.267405 3.203875 35 1 0 -0.148974 9.934290 1.583846 36 1 0 2.595201 8.894972 6.619389 37 1 0 1.646567 4.628498 9.985833 38 1 0 1.216316 5.374983 12.012062 39 1 0 0.571055 6.221919 14.214367 40 1 0 0.611047 10.236051 12.695257 41 1 0 1.258944 9.376329 10.469670 42 1 0 4.715619 8.544813 5.032922 43 1 0 5.023336 6.850336 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823843 5.200269 5.438994 4.154135 4.670011 7 N 6.485191 5.219805 3.473198 4.011159 4.631508 8 N 5.304183 5.311833 3.617958 2.865251 3.618371 9 N 2.598218 7.655182 4.714030 4.189964 4.253676 10 N 9.320897 14.625789 11.546014 11.681501 11.607760 11 C 7.236969 5.126597 4.672520 4.576507 5.108069 12 C 5.570763 5.288713 4.851396 3.002206 3.660250 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479170 17 C 6.330096 1.348810 4.079622 4.160378 3.809749 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843828 2.389704 2.694516 22 C 1.766743 6.670653 4.151784 2.852438 2.983367 23 C 1.677544 8.414806 6.560970 4.408220 4.360301 24 C 2.557209 8.556298 6.030204 4.879667 4.868672 25 C 3.983338 9.783430 7.036879 6.335878 6.299929 26 C 4.663358 10.850019 8.385139 7.272696 7.202942 27 C 6.038857 12.026268 9.400729 8.610457 8.532529 28 C 6.743325 12.238422 9.259364 9.102746 9.041784 29 C 6.300863 11.310127 8.062340 8.381073 8.348378 30 C 4.997409 10.055092 6.859810 7.001899 6.985815 31 C 8.165395 13.547286 10.504461 10.525737 10.456953 32 H 8.269822 5.376447 5.224829 5.589614 6.057148 33 H 5.028009 5.671923 5.465521 2.679738 3.332824 34 H 4.752030 2.554217 4.517359 2.435547 1.977693 35 H 8.057360 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408502 9.185843 7.625048 5.178569 5.086248 38 H 4.370053 10.876738 8.763097 7.110867 7.027065 39 H 6.720561 12.875769 10.421629 9.388150 9.293727 40 H 7.134582 11.670620 8.200217 9.014036 8.993456 41 H 4.953980 9.391401 5.925816 6.578386 6.593977 42 H 4.884255 6.213842 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017669 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854643 4.635809 12.033011 16 C 4.138302 3.715541 3.436152 5.578200 12.897504 17 C 4.757054 4.279706 4.388906 6.619110 13.693673 18 C 5.456947 4.463541 4.867934 6.859401 13.674174 19 C 5.526807 4.016910 4.465651 6.151644 12.901859 20 C 4.936435 3.326756 3.467503 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935657 6.809331 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273390 10.441015 9.440603 3.704972 4.818494 27 C 12.587598 11.656249 10.704692 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119041 10.814820 10.088296 4.204653 3.500519 30 C 10.751224 9.498049 8.739863 2.823617 4.818354 31 C 14.379804 13.175460 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603868 14.047844 34 H 3.986478 4.119161 3.586336 5.784290 13.122799 35 H 6.247908 5.345056 5.864301 7.791805 14.362493 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658297 3.329761 7.685714 38 H 11.132380 10.508037 9.416615 4.059978 5.615695 39 H 13.392332 12.562968 11.561335 5.803265 3.480441 40 H 12.604995 11.152426 10.535497 4.841790 3.482104 41 H 10.143372 8.746068 8.096183 2.462907 5.634384 42 H 4.202042 2.490254 2.046712 4.748967 11.939043 43 H 4.000194 3.234113 2.078038 4.614615 11.875702 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982604 3.592242 2.540350 1.555754 0.000000 16 C 4.080961 3.709539 3.552692 2.554554 1.394135 17 C 4.484299 4.662789 4.679487 3.816355 2.384609 18 C 4.846725 5.426300 5.059619 4.341483 2.786105 19 C 4.738309 5.332651 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789602 7.190652 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991596 6.140968 7.019843 26 C 11.444788 10.011486 8.103008 7.267985 8.220772 27 C 12.703130 11.331809 9.338403 8.525724 9.415212 28 C 12.949284 11.760148 9.600239 8.809931 9.569654 29 C 11.978218 10.948848 8.688747 7.912515 8.566129 30 C 10.639337 9.578971 7.349558 6.542392 7.238589 31 C 14.318978 13.167671 10.972416 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198781 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996252 34 H 4.281673 3.495589 3.790408 2.785532 2.174619 35 H 5.599717 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918288 6.519019 5.651597 6.784241 38 H 11.430561 9.852917 8.139642 7.309690 8.353076 39 H 13.576585 12.120263 10.213687 9.408490 10.341495 40 H 12.356088 11.481272 9.143632 8.407652 8.940231 41 H 9.922858 9.026748 6.719885 5.935844 6.508860 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811415 2.398479 1.384451 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270903 2.989839 22 C 4.494087 5.664215 6.081240 5.487400 4.281285 23 C 6.429529 7.627055 8.221836 7.786356 6.640496 24 C 6.543465 7.632149 7.996567 7.391334 6.289053 25 C 7.848106 8.849334 9.095724 8.427534 7.403940 26 C 8.959143 9.998035 10.338800 9.741032 8.707599 27 C 10.183631 11.160513 11.411581 10.768226 9.791982 28 C 10.425162 11.300901 11.382486 10.643278 9.750250 29 C 9.494056 10.304613 10.271429 9.460020 8.610631 30 C 8.171567 9.038190 9.071774 8.280079 7.361719 31 C 11.783884 12.612329 12.633520 11.873567 11.033574 32 H 4.727989 4.846747 5.039870 5.007642 4.812168 33 H 4.037115 5.143734 6.065549 6.028658 5.070154 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686817 37 H 7.285794 8.490897 9.164002 8.798380 7.666064 38 H 8.994939 10.102119 10.580207 10.072893 8.995709 39 H 11.058362 12.059878 12.371518 11.771279 10.783231 40 H 9.913320 10.626450 10.454259 9.577046 8.820386 41 H 7.513269 8.310564 8.230691 7.364850 6.487237 42 H 4.061064 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097688 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792878 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272998 33 H 4.633327 5.291260 6.670205 7.267160 8.716181 34 H 3.878533 4.599698 6.240136 6.583226 7.950670 35 H 6.010100 7.079270 9.170695 8.914638 9.955209 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051877 5.870073 7.065290 43 H 2.813236 3.526823 5.232946 5.433396 6.755132 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664638 13.857841 12.840614 11.518275 33 H 9.578654 10.929146 11.474812 10.773129 9.402136 34 H 8.946370 10.225458 10.606839 9.789130 8.447534 35 H 11.194554 12.223387 12.142954 11.015372 9.868596 36 H 6.234876 7.305225 7.293866 6.206406 4.909551 37 H 2.874555 4.204856 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260672 9.410597 9.524253 8.513308 7.227975 43 H 7.753558 9.007581 9.373753 8.572755 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894431 4.154526 0.000000 34 H 11.991971 5.008644 3.572871 0.000000 35 H 13.351922 5.625595 7.021262 4.248734 0.000000 36 H 8.610156 6.653137 5.401913 4.511807 5.828154 37 H 6.580273 10.666583 7.292630 6.987955 10.097960 38 H 4.566924 12.444698 9.315188 8.853381 11.462940 39 H 2.665387 14.558793 11.651972 11.032030 13.184468 40 H 2.667073 13.164978 11.392954 10.308044 11.141461 41 H 4.583015 10.754238 8.960348 7.902986 9.013957 42 H 10.847432 4.578905 3.826683 4.525830 6.122993 43 H 10.749846 5.144615 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530814 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426229 10.337900 8.855460 43 H 3.372047 6.051969 7.701667 9.822278 9.108608 41 42 43 41 H 0.000000 42 H 6.496018 0.000000 43 H 6.740260 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827599375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475681744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1789. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1195 806. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001106 -0.000000306 -0.000000491 2 9 -0.000001792 0.000002719 0.000000677 3 9 0.000000853 -0.000000036 0.000000334 4 8 -0.000001485 0.000000076 -0.000000591 5 1 -0.000001741 0.000000679 -0.000000322 6 7 -0.000002442 -0.000000345 -0.000001207 7 7 -0.000000905 -0.000000555 -0.000000662 8 7 -0.000001309 -0.000000721 -0.000000938 9 7 0.000000615 -0.000000438 0.000000275 10 7 0.000003699 -0.000000746 0.000001103 11 6 -0.000001698 -0.000000331 -0.000000831 12 6 -0.000002159 -0.000000577 -0.000001042 13 6 -0.000000676 -0.000000881 -0.000000672 14 6 -0.000000744 -0.000000175 -0.000000401 15 6 -0.000000504 0.000000659 0.000000208 16 6 -0.000001337 0.000001384 0.000000088 17 6 -0.000001126 0.000002083 0.000000628 18 6 -0.000000354 0.000001912 0.000000894 19 6 0.000000377 0.000001530 0.000000845 20 6 0.000000329 0.000000790 0.000000530 21 6 0.000000029 -0.000000173 -0.000000071 22 6 -0.000000098 -0.000000167 0.000000003 23 6 -0.000000508 -0.000000267 -0.000000362 24 6 0.000000449 -0.000000308 -0.000000166 25 6 0.000001139 -0.000000487 0.000000141 26 6 0.000000932 -0.000000555 -0.000000003 27 6 0.000001588 -0.000000668 0.000000280 28 6 0.000002460 -0.000000626 0.000000656 29 6 0.000002652 -0.000000468 0.000000806 30 6 0.000001994 -0.000000477 0.000000564 31 6 0.000003131 -0.000000701 0.000000859 32 1 -0.000001654 -0.000000218 -0.000000768 33 1 -0.000002584 -0.000000650 -0.000001339 34 1 -0.000001926 0.000001411 -0.000000031 35 1 -0.000000227 0.000002663 0.000001248 36 1 0.000000685 -0.000000119 0.000000181 37 1 -0.000000820 -0.000000348 -0.000000604 38 1 0.000000243 -0.000000622 -0.000000221 39 1 0.000001422 -0.000000776 0.000000175 40 1 0.000003336 -0.000000433 0.000001100 41 1 0.000002138 -0.000000299 0.000000711 42 1 -0.000000007 -0.000001051 -0.000000547 43 1 -0.000000868 -0.000001383 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000038 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= 5.46D-12 DEPred=-4.27D-12 R=-1.28D+00 Trust test=-1.28D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.62928903D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 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1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03512 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 -0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76900 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75916 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44103 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93117 D25 0.83856 -0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08116 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10490 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02666 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00001 0.00001 1.20632 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00001 0.00001 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08788 0.00000 0.00000 0.00006 0.00006 -3.08782 D80 0.05478 0.00000 0.00000 0.00006 0.00006 0.05483 D81 0.06411 0.00000 0.00000 0.00006 0.00006 0.06418 D82 -3.07641 0.00000 0.00000 0.00006 0.00006 -3.07635 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.161619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233553 5.343779 7.762167 2 9 0 -0.194399 7.364176 1.412202 3 9 0 2.991354 10.101033 4.849277 4 8 0 2.755371 5.899210 5.089568 5 1 0 1.812170 5.708057 5.018227 6 7 0 4.877957 6.224318 1.533479 7 7 0 4.822038 8.232266 2.564662 8 7 0 4.703348 7.230554 3.463970 9 7 0 1.900419 7.716658 8.766761 10 7 0 -0.131151 9.169922 15.925984 11 6 0 4.927779 7.576502 1.427359 12 6 0 4.727045 6.045524 2.830292 13 6 0 4.437382 7.514107 4.849490 14 6 0 2.941725 7.292268 5.172580 15 6 0 2.057496 8.057060 4.146129 16 6 0 1.276720 7.346049 3.235930 17 6 0 0.554456 8.056588 2.294851 18 6 0 0.537368 9.448239 2.270972 19 6 0 1.343662 10.155247 3.146606 20 6 0 2.095441 9.442821 4.036929 21 6 0 2.587080 7.820918 6.500030 22 6 0 2.230936 7.104865 7.620926 23 6 0 1.795325 5.502575 9.373655 24 6 0 1.660185 6.847937 9.749143 25 6 0 1.278785 7.323852 11.084020 26 6 0 1.083458 6.438396 12.146912 27 6 0 0.720748 6.909109 13.395012 28 6 0 0.549316 8.281624 13.593532 29 6 0 0.744307 9.176105 12.536712 30 6 0 1.106443 8.695382 11.293522 31 6 0 0.173862 8.771801 14.881156 32 1 0 5.052100 8.090963 0.489016 33 1 0 4.635045 5.108496 3.351015 34 1 0 1.258570 6.267420 3.203859 35 1 0 -0.148942 9.934318 1.583826 36 1 0 2.595191 8.894971 6.619388 37 1 0 1.646541 4.628500 9.985831 38 1 0 1.216438 5.374993 12.012091 39 1 0 0.571184 6.221926 14.214400 40 1 0 0.610937 10.236039 12.695235 41 1 0 1.258825 9.376319 10.469644 42 1 0 4.715615 8.544798 5.032931 43 1 0 5.023318 6.850319 5.481712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092180 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799906 4.446624 4.551622 0.965017 0.000000 6 N 6.823839 5.200268 5.438999 4.154135 4.670016 7 N 6.485189 5.219807 3.473206 4.011161 4.631514 8 N 5.304178 5.311830 3.617962 2.865250 3.618373 9 N 2.598219 7.655197 4.714028 4.189965 4.253678 10 N 9.320896 14.625819 11.546015 11.681501 11.607763 11 C 7.236967 5.126599 4.672528 4.576509 5.108076 12 C 5.570757 5.288708 4.851399 3.002205 3.660252 13 C 4.248632 5.769820 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951780 15 C 4.524226 3.609083 2.354641 2.456302 2.517649 16 C 5.040976 2.343182 3.623920 2.777719 2.479175 17 C 6.330107 1.348810 4.079622 4.160378 3.809753 18 C 7.062356 2.369871 3.618818 5.045753 4.812639 19 C 6.726480 3.628205 2.370003 4.886908 4.847677 20 C 5.540634 4.056271 1.376884 3.755094 3.871906 21 C 2.802533 5.816462 2.843826 2.389704 2.694515 22 C 1.766743 6.670663 4.151782 2.852439 2.983367 23 C 1.677543 8.414825 6.560968 4.408220 4.360305 24 C 2.557208 8.556317 6.030202 4.879667 4.868675 25 C 3.983337 9.783453 7.036877 6.335879 6.299931 26 C 4.663356 10.850069 8.385133 7.272697 7.202956 27 C 6.038855 12.026318 9.400724 8.610458 8.532541 28 C 6.743323 12.238449 9.259363 9.102746 9.041787 29 C 6.300862 11.310128 8.062343 8.381073 8.348372 30 C 4.997408 10.055088 6.859813 7.001899 6.985807 31 C 8.165394 13.547315 10.504461 10.525737 10.456957 32 H 8.269822 5.376453 5.224838 5.589618 6.057157 33 H 5.028000 5.671915 5.465521 2.679733 3.332820 34 H 4.752040 2.554217 4.517358 2.435547 1.977699 35 H 8.057372 2.576268 4.533478 6.083367 5.788122 36 H 3.748025 6.102453 2.178262 3.367579 3.651474 37 H 2.408503 9.185863 7.625045 5.178571 5.086252 38 H 4.370051 10.876808 8.763087 7.110868 7.027087 39 H 6.720559 12.875835 10.421623 9.388151 9.293745 40 H 7.134581 11.670604 8.200224 9.014036 8.993444 41 H 4.953979 9.391370 5.925824 6.578385 6.593958 42 H 4.884249 6.213839 2.329950 3.293160 4.059226 43 H 3.905499 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017665 0.000000 10 N 15.521339 14.280694 13.506862 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438325 12 C 1.317751 2.204864 1.344025 6.784111 14.312969 13 C 3.585191 2.425727 1.439029 4.671426 12.095534 14 C 4.258236 3.349688 2.454887 3.765974 11.340364 15 C 4.259095 3.189738 2.854643 4.635815 12.033022 16 C 4.138301 3.715544 3.436150 5.578211 12.897522 17 C 4.757054 4.279710 4.388904 6.619123 13.693698 18 C 5.456948 4.463546 4.867933 6.859413 13.674199 19 C 5.526811 4.016917 4.465652 6.151653 12.901877 20 C 4.936438 3.326762 3.467504 5.038748 12.098835 21 C 5.697708 4.544378 3.747636 2.370747 9.902384 22 C 6.696200 5.792292 4.838275 1.340324 8.877945 23 C 8.455288 7.935653 6.809323 2.298158 7.752017 24 C 8.845344 7.970599 6.993614 1.333216 6.837680 25 C 10.265274 9.271425 8.354729 2.431134 5.370336 26 C 11.273377 10.441000 9.440583 3.704970 4.818495 27 C 12.587585 11.656235 10.704673 4.844014 3.498975 28 C 12.977463 11.827704 10.998580 5.044045 2.586975 29 C 12.119046 10.814829 10.088302 4.204654 3.500518 30 C 10.751229 9.498059 8.739870 2.823619 4.818354 31 C 14.379800 13.175457 12.379168 6.440509 1.158965 32 H 2.146064 2.093132 3.116454 8.865340 16.319627 33 H 2.146510 3.226648 2.126159 6.603861 14.047834 34 H 3.986476 4.119162 3.586333 5.784301 13.122817 35 H 6.247909 5.345060 5.864299 7.791819 14.362524 36 H 6.181414 4.673203 4.143823 2.546044 9.701612 37 H 9.188631 8.839947 7.658291 3.329760 7.685709 38 H 11.132358 10.508010 9.416582 4.059975 5.615696 39 H 13.392314 12.562947 11.561308 5.803263 3.480441 40 H 12.605006 11.152443 10.535512 4.841792 3.482103 41 H 10.143386 8.746090 8.096204 2.462911 5.634384 42 H 4.202042 2.490252 2.046712 4.748961 11.939034 43 H 4.000195 3.234111 2.078038 4.614605 11.875686 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248750 3.198132 1.546153 0.000000 15 C 3.982608 3.592241 2.540349 1.555753 0.000000 16 C 4.080964 3.709535 3.552690 2.554554 1.394135 17 C 4.484303 4.662786 4.679485 3.816355 2.384609 18 C 4.846730 5.426298 5.059618 4.341483 2.786106 19 C 4.738315 5.332651 4.409823 3.854222 2.431254 20 C 4.279619 4.463512 3.140841 2.575030 1.390575 21 C 5.592012 4.604177 2.498406 1.472198 2.424267 22 C 6.771681 5.504810 3.566054 2.556314 3.607072 23 C 8.789599 7.190644 5.612023 4.708107 5.824187 24 C 8.969953 7.610518 5.671262 4.773333 5.745746 25 C 10.326184 9.035963 6.991587 6.140968 7.019851 26 C 11.444776 10.011467 8.102983 7.267982 8.220788 27 C 12.703119 11.331791 9.338380 8.525722 9.415228 28 C 12.949282 11.760140 9.600230 8.809932 9.569664 29 C 11.978226 10.948851 8.688753 7.912518 8.566132 30 C 10.639345 9.578975 7.349566 6.542394 7.238590 31 C 14.318977 13.167663 10.972407 10.203261 10.922441 32 H 1.077318 3.125869 4.441214 5.198785 4.726868 33 H 3.142801 1.075935 2.841031 3.309726 3.996247 34 H 4.281675 3.495584 3.790406 2.785532 2.174619 35 H 5.599721 6.360161 6.128324 5.423265 3.867540 36 H 5.842643 5.198210 2.903961 2.186777 2.666124 37 H 9.628326 7.918282 6.519012 5.651597 6.784248 38 H 11.430540 9.852888 8.139603 7.309683 8.353096 39 H 13.576568 12.120239 10.213655 9.408486 10.341514 40 H 12.356103 11.481282 9.143649 8.407657 8.940229 41 H 9.922876 9.026762 6.719910 5.935850 6.508852 42 H 3.739353 3.331384 1.083231 2.176010 2.844275 43 H 4.119982 2.786665 1.087952 2.150328 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398479 1.384452 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549210 4.676604 4.973372 4.270905 2.989840 22 C 4.494095 5.664225 6.081249 5.487406 4.281289 23 C 6.429542 7.627070 8.221850 7.786366 6.640501 24 C 6.543478 7.632165 7.996582 7.391345 6.289059 25 C 7.848121 8.849353 9.095742 8.427546 7.403948 26 C 8.959174 9.998075 10.338838 9.741057 8.707612 27 C 10.183662 11.160553 11.411620 10.768252 9.791996 28 C 10.425179 11.300924 11.382509 10.643294 9.750259 29 C 9.494057 10.304615 10.271431 9.460023 8.610634 30 C 8.171566 9.038187 9.071772 8.280079 7.361720 31 C 11.783902 12.612353 12.633544 11.873584 11.033584 32 H 4.727995 4.846754 5.039879 5.007651 4.812176 33 H 4.037107 5.143727 6.065544 6.028655 5.070151 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842464 3.900620 2.686816 37 H 7.285808 8.490913 9.164016 8.798389 7.666070 38 H 8.994982 10.102174 10.580258 10.072926 8.995726 39 H 11.058401 12.059930 12.371569 11.771312 10.783248 40 H 9.913312 10.626438 10.454247 9.577041 8.820386 41 H 7.513251 8.310539 8.230668 7.364835 6.487231 42 H 4.061061 5.005065 5.089438 4.185909 2.943429 43 H 4.396167 5.619777 6.097687 5.469473 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598272 2.551316 1.467602 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397113 27 C 7.201067 5.971520 4.393674 3.765454 2.413318 28 C 7.394763 6.315428 5.204135 4.250743 2.783362 29 C 6.455531 5.537604 4.960282 3.745630 2.413882 30 C 5.092597 4.157186 3.788729 2.470788 1.398102 31 C 8.773316 7.727947 6.606780 5.678729 4.211372 32 H 6.502426 7.732755 9.810359 9.939827 11.272998 33 H 4.633323 5.291253 6.670194 7.267151 8.716171 34 H 3.878536 4.599706 6.240150 6.583239 7.950685 35 H 6.010103 7.079280 9.170712 8.914656 9.955230 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232063 2.933630 38 H 6.184175 4.827421 2.704206 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936751 6.178775 5.902656 4.610815 3.394535 41 H 4.465576 3.770902 4.061394 2.659498 2.142540 42 H 2.684594 3.865845 6.051868 5.870064 7.065280 43 H 2.813234 3.526815 5.232931 5.433381 6.755117 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425283 13.664631 13.857842 12.840623 11.518285 33 H 9.578633 10.929126 11.474802 10.773129 9.402138 34 H 8.946402 10.225489 10.606855 9.789131 8.447532 35 H 11.194600 12.223435 12.142982 11.015375 9.868594 36 H 6.234872 7.305222 7.293867 6.206411 4.909556 37 H 2.874554 4.204853 5.250212 5.291667 4.305960 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260643 9.410571 9.524243 8.513317 7.227987 43 H 7.753519 9.007545 9.373737 8.572761 7.247296 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894421 4.154526 0.000000 34 H 11.991988 5.008648 3.572862 0.000000 35 H 13.351952 5.625603 7.021257 4.248734 0.000000 36 H 8.610158 6.653141 5.401911 4.511809 5.828155 37 H 6.580268 10.666582 7.292621 6.987970 10.097977 38 H 4.566925 12.444680 9.315155 8.853426 11.463002 39 H 2.665387 14.558780 11.651945 11.032071 13.184530 40 H 2.667073 13.164994 11.392961 10.308035 11.141447 41 H 4.583015 10.754256 8.960360 7.902967 9.013929 42 H 10.847422 4.578903 3.826683 4.525828 6.122990 43 H 10.749830 5.144613 2.779311 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585777 2.201811 0.000000 39 H 8.302167 4.645019 2.446184 0.000000 40 H 6.530823 6.313306 4.946017 4.292149 0.000000 41 H 4.103906 4.788130 4.288538 4.944315 2.472272 42 H 2.671266 7.020528 8.426184 10.337863 8.855483 43 H 3.372047 6.051957 7.701608 9.822230 9.108628 41 42 43 41 H 0.000000 42 H 6.496050 0.000000 43 H 6.740292 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355789 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0823887294 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0471969719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000058 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1762 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1192 675. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001077 -0.000000248 -0.000000513 2 9 -0.000001819 0.000002705 0.000000668 3 9 0.000000950 0.000000078 0.000000393 4 8 -0.000001656 0.000000102 -0.000000558 5 1 -0.000001672 0.000000626 -0.000000368 6 7 -0.000002476 -0.000000375 -0.000001082 7 7 -0.000000993 -0.000000583 -0.000000661 8 7 -0.000001191 -0.000000654 -0.000000718 9 7 0.000000641 -0.000000248 0.000000040 10 7 0.000003685 -0.000000763 0.000001062 11 6 -0.000001653 -0.000000393 -0.000000863 12 6 -0.000002200 -0.000000562 -0.000001307 13 6 -0.000000657 -0.000000875 -0.000000788 14 6 -0.000000637 0.000000031 -0.000000306 15 6 -0.000000565 0.000000661 0.000000167 16 6 -0.000001219 0.000001402 0.000000307 17 6 -0.000001165 0.000002004 0.000000553 18 6 -0.000000290 0.000002113 0.000000933 19 6 0.000000368 0.000001513 0.000000825 20 6 0.000000120 0.000000551 0.000000399 21 6 -0.000000038 -0.000000147 0.000000044 22 6 -0.000000063 -0.000000159 -0.000000250 23 6 -0.000000489 -0.000000381 -0.000000409 24 6 0.000000442 -0.000000396 -0.000000043 25 6 0.000001099 -0.000000480 0.000000265 26 6 0.000000900 -0.000000598 0.000000067 27 6 0.000001558 -0.000000692 0.000000279 28 6 0.000002430 -0.000000590 0.000000699 29 6 0.000002683 -0.000000476 0.000000790 30 6 0.000002010 -0.000000357 0.000000607 31 6 0.000003166 -0.000000697 0.000000883 32 1 -0.000001663 -0.000000204 -0.000000753 33 1 -0.000002544 -0.000000623 -0.000001340 34 1 -0.000001906 0.000001424 -0.000000030 35 1 -0.000000206 0.000002620 0.000001276 36 1 0.000000701 -0.000000257 0.000000161 37 1 -0.000000829 -0.000000445 -0.000000528 38 1 0.000000213 -0.000000644 -0.000000233 39 1 0.000001401 -0.000000767 0.000000150 40 1 0.000003359 -0.000000442 0.000001100 41 1 0.000002169 -0.000000300 0.000000694 42 1 0.000000009 -0.000001109 -0.000000555 43 1 -0.000000899 -0.000001365 -0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000032 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= -5.91D-12 DEPred=-1.16D-11 R= 5.09D-01 Trust test= 5.09D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.57792819D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65185 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13754 D5 -2.84921 0.00000 0.00000 0.00001 0.00001 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 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-3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00001 0.00001 0.08639 D72 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 -0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08782 -0.00000 0.00000 -0.00006 -0.00006 -3.08788 D80 0.05483 -0.00000 0.00000 -0.00006 -0.00006 0.05477 D81 0.06418 -0.00000 0.00000 -0.00007 -0.00007 0.06411 D82 -3.07635 -0.00000 0.00000 -0.00006 -0.00006 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.260148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233579 5.343780 7.762172 2 9 0 -0.194414 7.364145 1.412227 3 9 0 2.991346 10.101034 4.849271 4 8 0 2.755396 5.899211 5.089573 5 1 0 1.812197 5.708049 5.018232 6 7 0 4.877955 6.224331 1.533470 7 7 0 4.822021 8.232280 2.564650 8 7 0 4.703353 7.230568 3.463961 9 7 0 1.900429 7.716658 8.766761 10 7 0 -0.131175 9.169926 15.925974 11 6 0 4.927759 7.576516 1.427348 12 6 0 4.727057 6.045538 2.830285 13 6 0 4.437393 7.514120 4.849482 14 6 0 2.941740 7.292270 5.172581 15 6 0 2.057497 8.057053 4.146136 16 6 0 1.276719 7.346034 3.235944 17 6 0 0.554443 8.056565 2.294869 18 6 0 0.537344 9.448217 2.270987 19 6 0 1.343639 10.155233 3.146614 20 6 0 2.095431 9.442814 4.036932 21 6 0 2.587095 7.820919 6.500032 22 6 0 2.230953 7.104866 7.620928 23 6 0 1.795343 5.502574 9.373657 24 6 0 1.660194 6.847937 9.749143 25 6 0 1.278788 7.323852 11.084018 26 6 0 1.083388 6.438392 12.146894 27 6 0 0.720671 6.909106 13.394991 28 6 0 0.549306 8.281626 13.593527 29 6 0 0.744370 9.176113 12.536724 30 6 0 1.106511 8.695389 11.293536 31 6 0 0.173845 8.771805 14.881147 32 1 0 5.052065 8.090977 0.489002 33 1 0 4.635073 5.108510 3.351010 34 1 0 1.258578 6.267405 3.203875 35 1 0 -0.148975 9.934288 1.583846 36 1 0 2.595202 8.894972 6.619389 37 1 0 1.646568 4.628499 9.985833 38 1 0 1.216311 5.374983 12.012060 39 1 0 0.571050 6.221919 14.214365 40 1 0 0.611051 10.236051 12.695258 41 1 0 1.258949 9.376329 10.469671 42 1 0 4.715619 8.544814 5.032921 43 1 0 5.023337 6.850337 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092166 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446618 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154134 4.670010 7 N 6.485191 5.219804 3.473199 4.011158 4.631507 8 N 5.304183 5.311833 3.617959 2.865251 3.618370 9 N 2.598219 7.655181 4.714030 4.189964 4.253677 10 N 9.320897 14.625788 11.546014 11.681500 11.607761 11 C 7.236968 5.126595 4.672521 4.576506 5.108067 12 C 5.570763 5.288713 4.851397 3.002206 3.660249 13 C 4.248639 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517646 16 C 5.040966 2.343182 3.623920 2.777719 2.479169 17 C 6.330095 1.348810 4.079622 4.160378 3.809748 18 C 7.062345 2.369872 3.618818 5.045753 4.812635 19 C 6.726474 3.628206 2.370003 4.886908 4.847674 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670652 4.151784 2.852438 2.983367 23 C 1.677543 8.414805 6.560970 4.408219 4.360302 24 C 2.557208 8.556296 6.030204 4.879666 4.868672 25 C 3.983338 9.783429 7.036879 6.335878 6.299929 26 C 4.663357 10.850016 8.385139 7.272696 7.202942 27 C 6.038857 12.026265 9.400729 8.610456 8.532529 28 C 6.743325 12.238421 9.259364 9.102745 9.041785 29 C 6.300863 11.310127 8.062339 8.381072 8.348380 30 C 4.997409 10.055092 6.859810 7.001899 6.985816 31 C 8.165395 13.547285 10.504461 10.525737 10.456954 32 H 8.269822 5.376445 5.224830 5.589614 6.057146 33 H 5.028008 5.671923 5.465522 2.679738 3.332823 34 H 4.752029 2.554217 4.517359 2.435547 1.977691 35 H 8.057360 2.576267 4.533478 6.083366 5.788117 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408502 9.185842 7.625047 5.178569 5.086248 38 H 4.370053 10.876735 8.763096 7.110867 7.027065 39 H 6.720560 12.875766 10.421629 9.388149 9.293727 40 H 7.134582 11.670621 8.200216 9.014036 8.993458 41 H 4.953980 9.391402 5.925816 6.578386 6.593978 42 H 4.884255 6.213842 2.329951 3.293160 4.059226 43 H 3.905510 6.636983 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204864 1.344026 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349684 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854643 4.635808 12.033011 16 C 4.138301 3.715540 3.436152 5.578200 12.897503 17 C 4.757054 4.279705 4.388906 6.619109 13.693672 18 C 5.456947 4.463541 4.867934 6.859401 13.674174 19 C 5.526808 4.016911 4.465652 6.151644 12.901859 20 C 4.936436 3.326756 3.467504 5.038742 12.098824 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455292 7.935657 6.809331 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273390 10.441016 9.440604 3.704972 4.818494 27 C 12.587597 11.656249 10.704692 4.844015 3.498975 28 C 12.977467 11.827708 10.998588 5.044045 2.586975 29 C 12.119041 10.814820 10.088296 4.204653 3.500519 30 C 10.751224 9.498049 8.739863 2.823617 4.818354 31 C 14.379804 13.175460 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319627 33 H 2.146509 3.226647 2.126159 6.603868 14.047844 34 H 3.986477 4.119159 3.586335 5.784290 13.122798 35 H 6.247907 5.345055 5.864301 7.791804 14.362493 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188634 8.839950 7.658297 3.329761 7.685714 38 H 11.132380 10.508038 9.416616 4.059978 5.615695 39 H 13.392332 12.562969 11.561336 5.803265 3.480441 40 H 12.604995 11.152426 10.535497 4.841790 3.482104 41 H 10.143372 8.746068 8.096183 2.462907 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000194 3.234113 2.078038 4.614616 11.875702 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198132 1.546153 0.000000 15 C 3.982603 3.592242 2.540350 1.555753 0.000000 16 C 4.080960 3.709539 3.552692 2.554554 1.394135 17 C 4.484298 4.662789 4.679486 3.816354 2.384609 18 C 4.846724 5.426300 5.059619 4.341483 2.786105 19 C 4.738309 5.332652 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789601 7.190652 5.612032 4.708107 5.824179 24 C 8.969955 7.610525 5.671271 4.773333 5.745738 25 C 10.326186 9.035970 6.991597 6.140968 7.019842 26 C 11.444788 10.011486 8.103009 7.267985 8.220771 27 C 12.703130 11.331809 9.338403 8.525724 9.415211 28 C 12.949284 11.760148 9.600240 8.809931 9.569654 29 C 11.978218 10.948847 8.688747 7.912515 8.566129 30 C 10.639337 9.578971 7.349558 6.542392 7.238589 31 C 14.318978 13.167671 10.972416 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198781 4.726861 33 H 3.142801 1.075935 2.841031 3.309729 3.996252 34 H 4.281672 3.495589 3.790408 2.785532 2.174619 35 H 5.599716 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918288 6.519020 5.651596 6.784240 38 H 11.430561 9.852917 8.139644 7.309690 8.353075 39 H 13.576585 12.120263 10.213688 9.408489 10.341493 40 H 12.356088 11.481272 9.143632 8.407653 8.940231 41 H 9.922858 9.026747 6.719885 5.935844 6.508861 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494086 5.664215 6.081240 5.487400 4.281285 23 C 6.429528 7.627053 8.221835 7.786356 6.640495 24 C 6.543464 7.632148 7.996566 7.391334 6.289052 25 C 7.848106 8.849333 9.095723 8.427533 7.403940 26 C 8.959141 9.998033 10.338798 9.741031 8.707598 27 C 10.183630 11.160511 11.411580 10.768225 9.791982 28 C 10.425161 11.300901 11.382486 10.643278 9.750249 29 C 9.494056 10.304613 10.271429 9.460020 8.610631 30 C 8.171567 9.038190 9.071774 8.280080 7.361719 31 C 11.783883 12.612328 12.633519 11.873566 11.033574 32 H 4.727988 4.846745 5.039869 5.007642 4.812168 33 H 4.037115 5.143735 6.065549 6.028659 5.070155 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285793 8.490896 9.164000 8.798379 7.666064 38 H 8.994937 10.102116 10.580205 10.072892 8.995708 39 H 11.058360 12.059875 12.371516 11.771278 10.783230 40 H 9.913321 10.626451 10.454259 9.577047 8.820386 41 H 7.513270 8.310565 8.230692 7.364851 6.487238 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633327 5.291260 6.670204 7.267160 8.716181 34 H 3.878533 4.599697 6.240135 6.583225 7.950670 35 H 6.010099 7.079269 9.170694 8.914636 9.955208 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178772 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051877 5.870074 7.065291 43 H 2.813237 3.526823 5.232946 5.433396 6.755132 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664638 13.857841 12.840614 11.518275 33 H 9.578654 10.929146 11.474812 10.773129 9.402136 34 H 8.946368 10.225457 10.606838 9.789130 8.447535 35 H 11.194552 12.223386 12.142954 11.015373 9.868597 36 H 6.234876 7.305225 7.293867 6.206406 4.909551 37 H 2.874555 4.204855 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260673 9.410598 9.524254 8.513308 7.227976 43 H 7.753559 9.007582 9.373754 8.572755 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894431 4.154526 0.000000 34 H 11.991970 5.008642 3.572871 0.000000 35 H 13.351921 5.625593 7.021263 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292630 6.987954 10.097959 38 H 4.566924 12.444698 9.315188 8.853379 11.462937 39 H 2.665387 14.558794 11.651972 11.032029 13.184466 40 H 2.667073 13.164978 11.392954 10.308045 11.141462 41 H 4.583015 10.754237 8.960348 7.902987 9.013959 42 H 10.847433 4.578905 3.826682 4.525830 6.122993 43 H 10.749846 5.144615 2.779309 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530815 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426231 10.337901 8.855460 43 H 3.372047 6.051970 7.701669 9.822280 9.108607 41 42 43 41 H 0.000000 42 H 6.496017 0.000000 43 H 6.740259 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828044365 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476126727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000060 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2238 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2143 1810. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001094 -0.000000198 -0.000000574 2 9 -0.000001808 0.000002707 0.000000656 3 9 0.000000805 -0.000000084 0.000000293 4 8 -0.000001488 0.000000059 -0.000000603 5 1 -0.000001732 0.000000676 -0.000000307 6 7 -0.000002441 -0.000000308 -0.000001207 7 7 -0.000000886 -0.000000530 -0.000000637 8 7 -0.000001326 -0.000000778 -0.000000985 9 7 0.000000665 -0.000000257 0.000000097 10 7 0.000003716 -0.000000763 0.000001057 11 6 -0.000001711 -0.000000366 -0.000000863 12 6 -0.000002135 -0.000000559 -0.000000996 13 6 -0.000000704 -0.000000878 -0.000000632 14 6 -0.000000792 -0.000000078 -0.000000237 15 6 -0.000000545 0.000000714 0.000000131 16 6 -0.000001293 0.000001412 0.000000147 17 6 -0.000001102 0.000002106 0.000000643 18 6 -0.000000328 0.000001989 0.000000924 19 6 0.000000381 0.000001346 0.000000862 20 6 0.000000354 0.000000818 0.000000529 21 6 0.000000054 -0.000000172 -0.000000192 22 6 -0.000000054 -0.000000258 -0.000000102 23 6 -0.000000483 -0.000000386 -0.000000402 24 6 0.000000389 -0.000000375 0.000000061 25 6 0.000001124 -0.000000419 0.000000172 26 6 0.000000910 -0.000000594 0.000000084 27 6 0.000001583 -0.000000635 0.000000272 28 6 0.000002481 -0.000000648 0.000000600 29 6 0.000002653 -0.000000494 0.000000833 30 6 0.000001988 -0.000000422 0.000000570 31 6 0.000003101 -0.000000673 0.000000929 32 1 -0.000001655 -0.000000212 -0.000000770 33 1 -0.000002590 -0.000000651 -0.000001341 34 1 -0.000001937 0.000001414 -0.000000044 35 1 -0.000000234 0.000002666 0.000001250 36 1 0.000000684 -0.000000162 0.000000193 37 1 -0.000000843 -0.000000416 -0.000000531 38 1 0.000000247 -0.000000646 -0.000000241 39 1 0.000001416 -0.000000780 0.000000171 40 1 0.000003343 -0.000000434 0.000001098 41 1 0.000002148 -0.000000295 0.000000696 42 1 -0.000000008 -0.000001064 -0.000000554 43 1 -0.000000853 -0.000001375 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003716 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000025 Search for a local minimum. Step number 166 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 2.86D-11 DEPred=-1.26D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-7.98334931D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 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1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75916 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10490 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08788 0.00000 0.00000 0.00004 0.00004 -3.08784 D80 0.05477 0.00000 0.00000 0.00004 0.00004 0.05481 D81 0.06411 0.00000 0.00000 0.00004 0.00004 0.06416 D82 -3.07642 0.00000 0.00000 0.00004 0.00004 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.760496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233562 5.343779 7.762169 2 9 0 -0.194404 7.364165 1.412210 3 9 0 2.991351 10.101033 4.849275 4 8 0 2.755379 5.899210 5.089570 5 1 0 1.812178 5.708054 5.018229 6 7 0 4.877957 6.224323 1.533476 7 7 0 4.822033 8.232271 2.564658 8 7 0 4.703350 7.230558 3.463968 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131158 9.169923 15.925981 11 6 0 4.927773 7.576507 1.427356 12 6 0 4.727049 6.045529 2.830290 13 6 0 4.437385 7.514111 4.849488 14 6 0 2.941730 7.292269 5.172580 15 6 0 2.057496 8.057057 4.146131 16 6 0 1.276719 7.346044 3.235934 17 6 0 0.554452 8.056581 2.294856 18 6 0 0.537359 9.448232 2.270977 19 6 0 1.343654 10.155243 3.146609 20 6 0 2.095438 9.442819 4.036930 21 6 0 2.587085 7.820918 6.500030 22 6 0 2.230942 7.104865 7.620927 23 6 0 1.795331 5.502574 9.373655 24 6 0 1.660188 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084019 26 6 0 1.083435 6.438395 12.146906 27 6 0 0.720723 6.909108 13.395005 28 6 0 0.549313 8.281625 13.593531 29 6 0 0.744329 9.176108 12.536716 30 6 0 1.106466 8.695385 11.293527 31 6 0 0.173857 8.771802 14.881153 32 1 0 5.052090 8.090968 0.489012 33 1 0 4.635054 5.108501 3.351014 34 1 0 1.258573 6.267415 3.203864 35 1 0 -0.148954 9.934308 1.583833 36 1 0 2.595194 8.894971 6.619388 37 1 0 1.646550 4.628500 9.985831 38 1 0 1.216395 5.374989 12.012081 39 1 0 0.571140 6.221924 14.214388 40 1 0 0.610975 10.236043 12.695243 41 1 0 1.258866 9.376323 10.469653 42 1 0 4.715616 8.544804 5.032928 43 1 0 5.023324 6.850325 5.481709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092176 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799905 4.446622 4.551622 0.965017 0.000000 6 N 6.823840 5.200268 5.438997 4.154135 4.670015 7 N 6.485190 5.219807 3.473204 4.011161 4.631512 8 N 5.304180 5.311831 3.617961 2.865251 3.618373 9 N 2.598219 7.655192 4.714029 4.189964 4.253677 10 N 9.320896 14.625810 11.546014 11.681501 11.607762 11 C 7.236968 5.126599 4.672525 4.576509 5.108074 12 C 5.570759 5.288710 4.851398 3.002205 3.660251 13 C 4.248634 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951780 15 C 4.524224 3.609083 2.354641 2.456302 2.517648 16 C 5.040973 2.343182 3.623920 2.777719 2.479173 17 C 6.330103 1.348810 4.079622 4.160378 3.809752 18 C 7.062352 2.369871 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843826 2.389704 2.694515 22 C 1.766743 6.670660 4.151783 2.852439 2.983367 23 C 1.677543 8.414819 6.560968 4.408220 4.360303 24 C 2.557208 8.556311 6.030202 4.879667 4.868674 25 C 3.983337 9.783446 7.036878 6.335879 6.299931 26 C 4.663357 10.850052 8.385135 7.272697 7.202951 27 C 6.038856 12.026301 9.400726 8.610457 8.532537 28 C 6.743324 12.238440 9.259363 9.102746 9.041786 29 C 6.300862 11.310128 8.062342 8.381073 8.348375 30 C 4.997409 10.055090 6.859812 7.001899 6.985810 31 C 8.165394 13.547306 10.504461 10.525737 10.456956 32 H 8.269822 5.376452 5.224835 5.589617 6.057154 33 H 5.028002 5.671917 5.465521 2.679734 3.332821 34 H 4.752037 2.554217 4.517359 2.435547 1.977697 35 H 8.057368 2.576268 4.533478 6.083367 5.788121 36 H 3.748025 6.102453 2.178262 3.367578 3.651474 37 H 2.408502 9.185857 7.625046 5.178570 5.086251 38 H 4.370052 10.876784 8.763090 7.110867 7.027080 39 H 6.720560 12.875813 10.421625 9.388150 9.293739 40 H 7.134581 11.670610 8.200221 9.014036 8.993448 41 H 4.953979 9.391382 5.925821 6.578386 6.593965 42 H 4.884251 6.213840 2.329950 3.293160 4.059226 43 H 3.905502 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506864 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671427 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189737 2.854643 4.635813 12.033019 16 C 4.138301 3.715543 3.436151 5.578208 12.897517 17 C 4.757054 4.279709 4.388905 6.619119 13.693690 18 C 5.456948 4.463545 4.867933 6.859409 13.674191 19 C 5.526810 4.016915 4.465652 6.151650 12.901871 20 C 4.936437 3.326760 3.467504 5.038746 12.098832 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838275 1.340324 8.877945 23 C 8.455289 7.935655 6.809325 2.298158 7.752018 24 C 8.845345 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431134 5.370336 26 C 11.273381 10.441005 9.440589 3.704971 4.818495 27 C 12.587589 11.656240 10.704679 4.844014 3.498975 28 C 12.977464 11.827705 10.998582 5.044045 2.586975 29 C 12.119044 10.814825 10.088299 4.204654 3.500518 30 C 10.751227 9.498056 8.739868 2.823618 4.818354 31 C 14.379802 13.175458 12.379170 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603863 14.047837 34 H 3.986477 4.119162 3.586334 5.784298 13.122811 35 H 6.247909 5.345060 5.864300 7.791814 14.362514 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188632 8.839948 7.658292 3.329761 7.685711 38 H 11.132365 10.508019 9.416593 4.059976 5.615696 39 H 13.392320 12.562954 11.561317 5.803264 3.480441 40 H 12.605002 11.152437 10.535507 4.841792 3.482103 41 H 10.143381 8.746082 8.096196 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748962 11.939036 43 H 4.000195 3.234112 2.078038 4.614608 11.875691 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982607 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484302 4.662787 4.679486 3.816355 2.384609 18 C 4.846729 5.426299 5.059619 4.341483 2.786106 19 C 4.738314 5.332651 4.409824 3.854222 2.431254 20 C 4.279617 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498406 1.472198 2.424266 22 C 6.771681 5.504811 3.566055 2.556314 3.607071 23 C 8.789600 7.190647 5.612025 4.708107 5.824185 24 C 8.969954 7.610520 5.671264 4.773333 5.745744 25 C 10.326184 9.035965 6.991590 6.140968 7.019848 26 C 11.444780 10.011473 8.102991 7.267983 8.220783 27 C 12.703122 11.331797 9.338387 8.525723 9.415223 28 C 12.949283 11.760143 9.600233 8.809931 9.569661 29 C 11.978223 10.948849 8.688751 7.912517 8.566131 30 C 10.639342 9.578973 7.349563 6.542394 7.238590 31 C 14.318977 13.167666 10.972409 10.203260 10.922438 32 H 1.077318 3.125869 4.441213 5.198784 4.726866 33 H 3.142801 1.075935 2.841031 3.309727 3.996248 34 H 4.281674 3.495586 3.790407 2.785532 2.174619 35 H 5.599720 6.360162 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519014 5.651596 6.784245 38 H 11.430547 9.852897 8.139616 7.309685 8.353089 39 H 13.576574 12.120247 10.213666 9.408487 10.341508 40 H 12.356098 11.481279 9.143642 8.407656 8.940230 41 H 9.922870 9.026757 6.719901 5.935848 6.508856 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270905 2.989840 22 C 4.494092 5.664221 6.081246 5.487404 4.281287 23 C 6.429538 7.627065 8.221845 7.786363 6.640499 24 C 6.543474 7.632160 7.996577 7.391341 6.289057 25 C 7.848117 8.849347 9.095736 8.427542 7.403945 26 C 8.959163 9.998061 10.338825 9.741048 8.707607 27 C 10.183652 11.160539 11.411607 10.768243 9.791991 28 C 10.425173 11.300916 11.382501 10.643289 9.750256 29 C 9.494057 10.304615 10.271431 9.460022 8.610633 30 C 8.171567 9.038189 9.071773 8.280079 7.361720 31 C 11.783896 12.612345 12.633536 11.873578 11.033581 32 H 4.727993 4.846752 5.039876 5.007649 4.812174 33 H 4.037109 5.143730 6.065545 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842464 3.900620 2.686816 37 H 7.285803 8.490908 9.164011 8.798386 7.666068 38 H 8.994967 10.102155 10.580241 10.072914 8.995720 39 H 11.058388 12.059912 12.371551 11.771301 10.783242 40 H 9.913316 10.626443 10.454252 9.577043 8.820386 41 H 7.513258 8.310548 8.230676 7.364841 6.487233 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272997 33 H 4.633324 5.291255 6.670197 7.267154 8.716174 34 H 3.878535 4.599703 6.240146 6.583235 7.950681 35 H 6.010102 7.079276 9.170706 8.914649 9.955223 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184178 4.827422 2.704206 2.736313 2.159458 39 H 8.132167 6.856257 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870067 7.065283 43 H 2.813235 3.526817 5.232936 5.433386 6.755121 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425286 13.664633 13.857842 12.840620 11.518282 33 H 9.578640 10.929132 11.474805 10.773129 9.402137 34 H 8.946391 10.225479 10.606850 9.789131 8.447534 35 H 11.194584 12.223418 12.142973 11.015375 9.868595 36 H 6.234873 7.305223 7.293867 6.206409 4.909554 37 H 2.874554 4.204854 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260652 9.410579 9.524246 8.513313 7.227983 43 H 7.753532 9.007557 9.373742 8.572759 7.247292 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991983 5.008646 3.572864 0.000000 35 H 13.351942 5.625601 7.021259 4.248734 0.000000 36 H 8.610157 6.653140 5.401912 4.511808 5.828154 37 H 6.580270 10.666582 7.292624 6.987965 10.097971 38 H 4.566925 12.444686 9.315166 8.853411 11.462980 39 H 2.665387 14.558785 11.651953 11.032058 13.184509 40 H 2.667073 13.164988 11.392959 10.308039 11.141452 41 H 4.583015 10.754249 8.960355 7.902974 9.013939 42 H 10.847425 4.578904 3.826683 4.525829 6.122991 43 H 10.749835 5.144614 2.779311 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201810 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530820 6.313309 4.946017 4.292149 0.000000 41 H 4.103902 4.788132 4.288538 4.944315 2.472272 42 H 2.671266 7.020531 8.426199 10.337875 8.855474 43 H 3.372047 6.051961 7.701628 9.822246 9.108620 41 42 43 41 H 0.000000 42 H 6.496039 0.000000 43 H 6.740281 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825105517 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473187927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3285 1778. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2839 1766. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001072 -0.000000271 -0.000000549 2 9 -0.000001816 0.000002709 0.000000671 3 9 0.000000911 0.000000038 0.000000365 4 8 -0.000001628 0.000000077 -0.000000566 5 1 -0.000001673 0.000000646 -0.000000356 6 7 -0.000002468 -0.000000385 -0.000001108 7 7 -0.000000978 -0.000000585 -0.000000677 8 7 -0.000001221 -0.000000659 -0.000000778 9 7 0.000000634 -0.000000300 0.000000100 10 7 0.000003683 -0.000000755 0.000001082 11 6 -0.000001659 -0.000000350 -0.000000831 12 6 -0.000002190 -0.000000580 -0.000001248 13 6 -0.000000653 -0.000000867 -0.000000763 14 6 -0.000000659 -0.000000017 -0.000000332 15 6 -0.000000585 0.000000717 0.000000138 16 6 -0.000001236 0.000001402 0.000000273 17 6 -0.000001146 0.000001992 0.000000573 18 6 -0.000000298 0.000002110 0.000000930 19 6 0.000000401 0.000001452 0.000000862 20 6 0.000000166 0.000000619 0.000000429 21 6 -0.000000016 -0.000000150 -0.000000001 22 6 -0.000000082 -0.000000165 -0.000000163 23 6 -0.000000501 -0.000000356 -0.000000371 24 6 0.000000442 -0.000000353 -0.000000062 25 6 0.000001106 -0.000000477 0.000000234 26 6 0.000000907 -0.000000594 0.000000044 27 6 0.000001562 -0.000000693 0.000000284 28 6 0.000002437 -0.000000590 0.000000690 29 6 0.000002679 -0.000000473 0.000000790 30 6 0.000002009 -0.000000387 0.000000592 31 6 0.000003165 -0.000000705 0.000000864 32 1 -0.000001661 -0.000000209 -0.000000758 33 1 -0.000002555 -0.000000628 -0.000001341 34 1 -0.000001911 0.000001421 -0.000000033 35 1 -0.000000216 0.000002630 0.000001263 36 1 0.000000700 -0.000000220 0.000000166 37 1 -0.000000827 -0.000000423 -0.000000542 38 1 0.000000222 -0.000000634 -0.000000231 39 1 0.000001405 -0.000000770 0.000000157 40 1 0.000003354 -0.000000441 0.000001100 41 1 0.000002162 -0.000000305 0.000000700 42 1 0.000000003 -0.000001102 -0.000000554 43 1 -0.000000893 -0.000001370 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003683 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000018 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= -4.37D-11 DEPred=-5.76D-12 R= 7.58D+00 Trust test= 7.58D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.21527129D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10490 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94531 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00004 -0.00004 -3.08788 D80 0.05481 -0.00000 0.00000 -0.00004 -0.00004 0.05478 D81 0.06416 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.233422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233577 5.343780 7.762171 2 9 0 -0.194412 7.364148 1.412224 3 9 0 2.991346 10.101034 4.849272 4 8 0 2.755393 5.899211 5.089572 5 1 0 1.812194 5.708050 5.018232 6 7 0 4.877955 6.224330 1.533471 7 7 0 4.822023 8.232279 2.564651 8 7 0 4.703352 7.230567 3.463962 9 7 0 1.900428 7.716658 8.766761 10 7 0 -0.131172 9.169925 15.925975 11 6 0 4.927762 7.576515 1.427349 12 6 0 4.727056 6.045537 2.830286 13 6 0 4.437392 7.514119 4.849483 14 6 0 2.941738 7.292270 5.172581 15 6 0 2.057497 8.057054 4.146135 16 6 0 1.276719 7.346035 3.235943 17 6 0 0.554445 8.056567 2.294867 18 6 0 0.537346 9.448219 2.270985 19 6 0 1.343641 10.155234 3.146613 20 6 0 2.095432 9.442815 4.036932 21 6 0 2.587093 7.820919 6.500032 22 6 0 2.230951 7.104865 7.620928 23 6 0 1.795342 5.502574 9.373657 24 6 0 1.660193 6.847937 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083394 6.438392 12.146895 27 6 0 0.720678 6.909106 13.394993 28 6 0 0.549307 8.281626 13.593528 29 6 0 0.744365 9.176112 12.536723 30 6 0 1.106505 8.695388 11.293535 31 6 0 0.173847 8.771804 14.881148 32 1 0 5.052069 8.090976 0.489004 33 1 0 4.635071 5.108509 3.351011 34 1 0 1.258577 6.267406 3.203873 35 1 0 -0.148972 9.934291 1.583844 36 1 0 2.595200 8.894972 6.619388 37 1 0 1.646566 4.628499 9.985833 38 1 0 1.216322 5.374984 12.012063 39 1 0 0.571062 6.221919 14.214368 40 1 0 0.611041 10.236050 12.695256 41 1 0 1.258938 9.376329 10.469669 42 1 0 4.715618 8.544813 5.032923 43 1 0 5.023335 6.850336 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154134 4.670011 7 N 6.485191 5.219805 3.473200 4.011159 4.631508 8 N 5.304183 5.311833 3.617959 2.865251 3.618371 9 N 2.598219 7.655183 4.714030 4.189964 4.253677 10 N 9.320897 14.625792 11.546014 11.681501 11.607761 11 C 7.236968 5.126596 4.672522 4.576507 5.108068 12 C 5.570762 5.288712 4.851397 3.002206 3.660249 13 C 4.248638 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479170 17 C 6.330096 1.348810 4.079622 4.160378 3.809749 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670653 4.151783 2.852438 2.983367 23 C 1.677543 8.414807 6.560969 4.408219 4.360302 24 C 2.557208 8.556299 6.030203 4.879667 4.868672 25 C 3.983338 9.783432 7.036879 6.335878 6.299929 26 C 4.663357 10.850022 8.385138 7.272696 7.202943 27 C 6.038857 12.026271 9.400728 8.610457 8.532530 28 C 6.743324 12.238424 9.259363 9.102745 9.041785 29 C 6.300863 11.310128 8.062339 8.381072 8.348379 30 C 4.997409 10.055092 6.859810 7.001899 6.985815 31 C 8.165395 13.547288 10.504461 10.525737 10.456954 32 H 8.269822 5.376447 5.224830 5.589614 6.057148 33 H 5.028007 5.671922 5.465522 2.679737 3.332823 34 H 4.752030 2.554217 4.517359 2.435547 1.977693 35 H 8.057361 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185844 7.625047 5.178569 5.086249 38 H 4.370052 10.876742 8.763095 7.110867 7.027067 39 H 6.720560 12.875773 10.421628 9.388149 9.293729 40 H 7.134582 11.670621 8.200217 9.014036 8.993456 41 H 4.953980 9.391400 5.925816 6.578386 6.593977 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905508 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521342 14.280697 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033012 16 C 4.138301 3.715541 3.436152 5.578201 12.897506 17 C 4.757054 4.279706 4.388906 6.619111 13.693675 18 C 5.456947 4.463542 4.867934 6.859402 13.674176 19 C 5.526809 4.016912 4.465652 6.151645 12.901860 20 C 4.936436 3.326756 3.467504 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265277 9.271428 8.354735 2.431134 5.370337 26 C 11.273389 10.441014 9.440602 3.704972 4.818494 27 C 12.587596 11.656248 10.704690 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119041 10.814820 10.088296 4.204653 3.500519 30 C 10.751224 9.498050 8.739863 2.823617 4.818354 31 C 14.379804 13.175459 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047843 34 H 3.986477 4.119160 3.586335 5.784291 13.122801 35 H 6.247908 5.345056 5.864301 7.791806 14.362496 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685714 38 H 11.132378 10.508035 9.416612 4.059978 5.615695 39 H 13.392330 12.562966 11.561333 5.803265 3.480441 40 H 12.604995 11.152427 10.535498 4.841790 3.482104 41 H 10.143373 8.746069 8.096184 2.462907 5.634384 42 H 4.202042 2.490254 2.046712 4.748967 11.939042 43 H 4.000195 3.234112 2.078038 4.614614 11.875700 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709539 3.552691 2.554554 1.394135 17 C 4.484299 4.662789 4.679486 3.816354 2.384609 18 C 4.846725 5.426300 5.059619 4.341483 2.786105 19 C 4.738310 5.332652 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190651 5.612030 4.708107 5.824180 24 C 8.969955 7.610524 5.671270 4.773333 5.745739 25 C 10.326186 9.035969 6.991595 6.140968 7.019843 26 C 11.444787 10.011484 8.103006 7.267985 8.220773 27 C 12.703129 11.331807 9.338401 8.525724 9.415213 28 C 12.949284 11.760147 9.600238 8.809931 9.569655 29 C 11.978218 10.948847 8.688747 7.912515 8.566130 30 C 10.639337 9.578971 7.349558 6.542392 7.238590 31 C 14.318978 13.167670 10.972415 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198781 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281672 3.495588 3.790407 2.785532 2.174619 35 H 5.599717 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651596 6.784241 38 H 11.430559 9.852914 8.139640 7.309689 8.353077 39 H 13.576584 12.120261 10.213685 9.408489 10.341496 40 H 12.356089 11.481272 9.143633 8.407653 8.940231 41 H 9.922860 9.026748 6.719887 5.935845 6.508860 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676602 4.973369 4.270904 2.989839 22 C 4.494087 5.664216 6.081241 5.487401 4.281285 23 C 6.429530 7.627055 8.221837 7.786357 6.640496 24 C 6.543465 7.632150 7.996568 7.391335 6.289053 25 C 7.848108 8.849335 9.095725 8.427535 7.403941 26 C 8.959144 9.998037 10.338802 9.741033 8.707599 27 C 10.183633 11.160515 11.411584 10.768228 9.791983 28 C 10.425163 11.300903 11.382488 10.643280 9.750250 29 C 9.494056 10.304614 10.271430 9.460020 8.610631 30 C 8.171568 9.038191 9.071774 8.280080 7.361719 31 C 11.783886 12.612331 12.633522 11.873568 11.033575 32 H 4.727989 4.846747 5.039870 5.007643 4.812169 33 H 4.037114 5.143734 6.065549 6.028659 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285795 8.490898 9.164002 8.798381 7.666064 38 H 8.994942 10.102122 10.580210 10.072895 8.995710 39 H 11.058364 12.059881 12.371521 11.771281 10.783232 40 H 9.913321 10.626450 10.454259 9.577047 8.820387 41 H 7.513268 8.310564 8.230691 7.364850 6.487237 42 H 4.061063 5.005067 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092594 4.157184 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670203 7.267159 8.716180 34 H 3.878533 4.599698 6.240137 6.583227 7.950672 35 H 6.010100 7.079271 9.170696 8.914639 9.955210 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870072 7.065289 43 H 2.813236 3.526822 5.232944 5.433394 6.755130 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425291 13.664638 13.857841 12.840615 11.518276 33 H 9.578652 10.929144 11.474811 10.773129 9.402136 34 H 8.946372 10.225460 10.606840 9.789131 8.447535 35 H 11.194557 12.223391 12.142957 11.015374 9.868597 36 H 6.234876 7.305225 7.293867 6.206407 4.909551 37 H 2.874555 4.204855 5.250217 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260670 9.410595 9.524252 8.513308 7.227976 43 H 7.753555 9.007578 9.373751 8.572755 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991972 5.008643 3.572870 0.000000 35 H 13.351925 5.625595 7.021262 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292629 6.987956 10.097961 38 H 4.566924 12.444696 9.315185 8.853384 11.462943 39 H 2.665387 14.558792 11.651969 11.032033 13.184472 40 H 2.667073 13.164979 11.392954 10.308045 11.141462 41 H 4.583015 10.754239 8.960349 7.902986 9.013957 42 H 10.847431 4.578905 3.826683 4.525830 6.122993 43 H 10.749844 5.144615 2.779309 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585784 2.201807 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530815 6.313312 4.946017 4.292149 0.000000 41 H 4.103896 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426226 10.337898 8.855461 43 H 3.372047 6.051968 7.701663 9.822275 9.108608 41 42 43 41 H 0.000000 42 H 6.496019 0.000000 43 H 6.740262 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827578129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475660499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000035 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3231 372. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001089 -0.000000213 -0.000000568 2 9 -0.000001812 0.000002706 0.000000656 3 9 0.000000829 -0.000000057 0.000000307 4 8 -0.000001521 0.000000069 -0.000000592 5 1 -0.000001722 0.000000666 -0.000000320 6 7 -0.000002446 -0.000000334 -0.000001194 7 7 -0.000000910 -0.000000556 -0.000000640 8 7 -0.000001304 -0.000000742 -0.000000932 9 7 0.000000658 -0.000000266 0.000000092 10 7 0.000003709 -0.000000761 0.000001063 11 6 -0.000001698 -0.000000357 -0.000000855 12 6 -0.000002148 -0.000000555 -0.000001053 13 6 -0.000000689 -0.000000876 -0.000000665 14 6 -0.000000754 -0.000000067 -0.000000263 15 6 -0.000000556 0.000000729 0.000000130 16 6 -0.000001277 0.000001401 0.000000180 17 6 -0.000001115 0.000002094 0.000000626 18 6 -0.000000312 0.000002036 0.000000935 19 6 0.000000383 0.000001332 0.000000859 20 6 0.000000305 0.000000787 0.000000501 21 6 0.000000040 -0.000000170 -0.000000144 22 6 -0.000000061 -0.000000233 -0.000000115 23 6 -0.000000491 -0.000000383 -0.000000390 24 6 0.000000403 -0.000000371 0.000000027 25 6 0.000001120 -0.000000433 0.000000190 26 6 0.000000909 -0.000000593 0.000000076 27 6 0.000001579 -0.000000651 0.000000277 28 6 0.000002470 -0.000000634 0.000000621 29 6 0.000002657 -0.000000487 0.000000821 30 6 0.000001992 -0.000000414 0.000000576 31 6 0.000003115 -0.000000680 0.000000915 32 1 -0.000001656 -0.000000213 -0.000000769 33 1 -0.000002582 -0.000000646 -0.000001341 34 1 -0.000001931 0.000001414 -0.000000042 35 1 -0.000000228 0.000002653 0.000001255 36 1 0.000000687 -0.000000174 0.000000186 37 1 -0.000000839 -0.000000421 -0.000000533 38 1 0.000000242 -0.000000645 -0.000000238 39 1 0.000001415 -0.000000776 0.000000168 40 1 0.000003345 -0.000000436 0.000001099 41 1 0.000002150 -0.000000296 0.000000697 42 1 -0.000000004 -0.000001073 -0.000000553 43 1 -0.000000864 -0.000001374 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003709 RMS 0.000001150 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 0.000000015 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= 2.18D-11 DEPred=-4.23D-12 R=-5.16D+00 Trust test=-5.16D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.24384297D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-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 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 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1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23535 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08788 0.00000 0.00000 0.00003 0.00003 -3.08785 D80 0.05478 0.00000 0.00000 0.00003 0.00003 0.05481 D81 0.06412 0.00000 0.00000 0.00003 0.00003 0.06415 D82 -3.07641 0.00000 0.00000 0.00003 0.00003 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-2.453381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233565 5.343779 7.762169 2 9 0 -0.194406 7.364161 1.412213 3 9 0 2.991350 10.101033 4.849274 4 8 0 2.755382 5.899210 5.089570 5 1 0 1.812182 5.708053 5.018230 6 7 0 4.877957 6.224325 1.533475 7 7 0 4.822031 8.232273 2.564657 8 7 0 4.703350 7.230561 3.463966 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131162 9.169924 15.925979 11 6 0 4.927770 7.576509 1.427354 12 6 0 4.727051 6.045531 2.830289 13 6 0 4.437387 7.514113 4.849487 14 6 0 2.941732 7.292269 5.172580 15 6 0 2.057496 8.057056 4.146132 16 6 0 1.276719 7.346041 3.235936 17 6 0 0.554450 8.056577 2.294859 18 6 0 0.537356 9.448228 2.270979 19 6 0 1.343651 10.155241 3.146610 20 6 0 2.095436 9.442818 4.036930 21 6 0 2.587087 7.820918 6.500031 22 6 0 2.230944 7.104865 7.620927 23 6 0 1.795333 5.502574 9.373656 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083425 6.438394 12.146904 27 6 0 0.720712 6.909108 13.395002 28 6 0 0.549311 8.281625 13.593530 29 6 0 0.744338 9.176109 12.536718 30 6 0 1.106475 8.695385 11.293529 31 6 0 0.173854 8.771803 14.881152 32 1 0 5.052085 8.090970 0.489010 33 1 0 4.635058 5.108503 3.351013 34 1 0 1.258574 6.267413 3.203866 35 1 0 -0.148958 9.934304 1.583835 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646554 4.628499 9.985832 38 1 0 1.216378 5.374988 12.012076 39 1 0 0.571121 6.221923 14.214384 40 1 0 0.610991 10.236045 12.695246 41 1 0 1.258884 9.376324 10.469657 42 1 0 4.715617 8.544806 5.032927 43 1 0 5.023326 6.850328 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446622 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154135 4.670014 7 N 6.485190 5.219807 3.473202 4.011160 4.631512 8 N 5.304180 5.311831 3.617960 2.865251 3.618372 9 N 2.598219 7.655190 4.714029 4.189964 4.253677 10 N 9.320896 14.625806 11.546014 11.681501 11.607762 11 C 7.236968 5.126598 4.672524 4.576508 5.108073 12 C 5.570760 5.288710 4.851398 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951780 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479173 17 C 6.330102 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812638 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694515 22 C 1.766743 6.670658 4.151783 2.852439 2.983367 23 C 1.677543 8.414816 6.560969 4.408220 4.360303 24 C 2.557208 8.556308 6.030203 4.879667 4.868673 25 C 3.983338 9.783443 7.036878 6.335878 6.299930 26 C 4.663357 10.850045 8.385136 7.272696 7.202949 27 C 6.038856 12.026294 9.400726 8.610457 8.532535 28 C 6.743324 12.238437 9.259363 9.102746 9.041786 29 C 6.300862 11.310128 8.062341 8.381073 8.348376 30 C 4.997409 10.055091 6.859812 7.001899 6.985811 31 C 8.165394 13.547302 10.504461 10.525737 10.456955 32 H 8.269822 5.376451 5.224834 5.589616 6.057153 33 H 5.028004 5.671918 5.465521 2.679735 3.332822 34 H 4.752035 2.554217 4.517358 2.435547 1.977696 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178262 3.367578 3.651475 37 H 2.408502 9.185854 7.625046 5.178570 5.086250 38 H 4.370052 10.876774 8.763091 7.110867 7.027077 39 H 6.720560 12.875803 10.421626 9.388150 9.293737 40 H 7.134581 11.670613 8.200220 9.014036 8.993450 41 H 4.953979 9.391386 5.925820 6.578386 6.593968 42 H 4.884251 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033017 16 C 4.138301 3.715543 3.436151 5.578206 12.897514 17 C 4.757054 4.279709 4.388905 6.619117 13.693686 18 C 5.456948 4.463545 4.867933 6.859408 13.674187 19 C 5.526810 4.016914 4.465652 6.151649 12.901868 20 C 4.936437 3.326759 3.467504 5.038745 12.098830 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431134 5.370336 26 C 11.273383 10.441007 9.440592 3.704971 4.818495 27 C 12.587591 11.656241 10.704682 4.844014 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119043 10.814824 10.088298 4.204654 3.500518 30 C 10.751226 9.498054 8.739866 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603864 14.047839 34 H 3.986477 4.119162 3.586334 5.784296 13.122809 35 H 6.247908 5.345059 5.864300 7.791812 14.362510 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658293 3.329761 7.685711 38 H 11.132368 10.508023 9.416598 4.059976 5.615696 39 H 13.392322 12.562957 11.561321 5.803264 3.480441 40 H 12.605000 11.152434 10.535505 4.841791 3.482103 41 H 10.143379 8.746079 8.096193 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484302 4.662788 4.679486 3.816355 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190648 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019847 26 C 11.444782 10.011476 8.102995 7.267984 8.220780 27 C 12.703124 11.331799 9.338390 8.525723 9.415221 28 C 12.949283 11.760144 9.600234 8.809931 9.569660 29 C 11.978222 10.948849 8.688750 7.912516 8.566131 30 C 10.639341 9.578973 7.349561 6.542393 7.238590 31 C 14.318977 13.167667 10.972411 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281674 3.495586 3.790407 2.785532 2.174619 35 H 5.599720 6.360163 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519015 5.651596 6.784244 38 H 11.430550 9.852901 8.139622 7.309686 8.353086 39 H 13.576576 12.120251 10.213670 9.408488 10.341505 40 H 12.356095 11.481277 9.143640 8.407655 8.940230 41 H 9.922867 9.026755 6.719898 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494091 5.664220 6.081245 5.487403 4.281287 23 C 6.429536 7.627063 8.221843 7.786361 6.640498 24 C 6.543472 7.632157 7.996575 7.391340 6.289056 25 C 7.848115 8.849344 9.095734 8.427540 7.403944 26 C 8.959159 9.998056 10.338819 9.741045 8.707605 27 C 10.183647 11.160533 11.411601 10.768239 9.791989 28 C 10.425171 11.300913 11.382498 10.643287 9.750255 29 C 9.494057 10.304615 10.271431 9.460022 8.610632 30 C 8.171567 9.038189 9.071773 8.280080 7.361720 31 C 11.783894 12.612342 12.633532 11.873576 11.033579 32 H 4.727992 4.846751 5.039875 5.007648 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900619 2.686816 37 H 7.285802 8.490905 9.164009 8.798385 7.666067 38 H 8.994961 10.102147 10.580233 10.072910 8.995717 39 H 11.058382 12.059905 12.371544 11.771296 10.783240 40 H 9.913317 10.626445 10.454254 9.577044 8.820386 41 H 7.513260 8.310552 8.230680 7.364843 6.487234 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272997 33 H 4.633325 5.291256 6.670199 7.267155 8.716175 34 H 3.878534 4.599702 6.240144 6.583233 7.950679 35 H 6.010101 7.079275 9.170703 8.914647 9.955220 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936748 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232938 5.433388 6.755124 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425287 13.664634 13.857841 12.840619 11.518280 33 H 9.578643 10.929135 11.474806 10.773129 9.402137 34 H 8.946387 10.225474 10.606848 9.789131 8.447534 35 H 11.194577 12.223412 12.142969 11.015374 9.868595 36 H 6.234874 7.305223 7.293867 6.206409 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260657 9.410583 9.524247 8.513312 7.227981 43 H 7.753538 9.007562 9.373744 8.572758 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991980 5.008646 3.572866 0.000000 35 H 13.351938 5.625600 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828154 37 H 6.580271 10.666582 7.292625 6.987963 10.097969 38 H 4.566925 12.444688 9.315171 8.853405 11.462971 39 H 2.665387 14.558787 11.651957 11.032052 13.184500 40 H 2.667073 13.164986 11.392958 10.308041 11.141455 41 H 4.583015 10.754247 8.960354 7.902977 9.013944 42 H 10.847427 4.578904 3.826683 4.525829 6.122992 43 H 10.749837 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585781 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530819 6.313310 4.946017 4.292149 0.000000 41 H 4.103901 4.788133 4.288538 4.944314 2.472272 42 H 2.671266 7.020532 8.426206 10.337881 8.855471 43 H 3.372047 6.051962 7.701636 9.822253 9.108617 41 42 43 41 H 0.000000 42 H 6.496034 0.000000 43 H 6.740276 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825682597 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473764998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000026 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2138 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3170 985. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 3 cycles NFock= 3 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 -0.000001049 -0.000000209 -0.000000652 2 9 -0.000001841 0.000002692 0.000000643 3 9 0.000000913 0.000000027 0.000000362 4 8 -0.000001643 0.000000092 -0.000000565 5 1 -0.000001658 0.000000634 -0.000000351 6 7 -0.000002463 -0.000000418 -0.000001160 7 7 -0.000000980 -0.000000656 -0.000000606 8 7 -0.000001227 -0.000000664 -0.000000864 9 7 0.000000687 -0.000000229 -0.000000096 10 7 0.000003691 -0.000000761 0.000001064 11 6 -0.000001664 -0.000000298 -0.000000844 12 6 -0.000002181 -0.000000517 -0.000001125 13 6 -0.000000663 -0.000000877 -0.000000756 14 6 -0.000000694 0.000000079 -0.000000224 15 6 -0.000000646 0.000000752 0.000000057 16 6 -0.000001171 0.000001456 0.000000346 17 6 -0.000001101 0.000002015 0.000000618 18 6 -0.000000276 0.000002161 0.000000955 19 6 0.000000413 0.000001334 0.000000875 20 6 0.000000129 0.000000562 0.000000399 21 6 -0.000000009 -0.000000179 -0.000000047 22 6 -0.000000063 -0.000000136 -0.000000205 23 6 -0.000000493 -0.000000483 -0.000000373 24 6 0.000000414 -0.000000297 0.000000035 25 6 0.000001089 -0.000000425 0.000000280 26 6 0.000000882 -0.000000636 0.000000134 27 6 0.000001543 -0.000000615 0.000000303 28 6 0.000002442 -0.000000594 0.000000677 29 6 0.000002675 -0.000000520 0.000000848 30 6 0.000002004 -0.000000322 0.000000604 31 6 0.000003170 -0.000000719 0.000000826 32 1 -0.000001661 -0.000000210 -0.000000776 33 1 -0.000002557 -0.000000631 -0.000001352 34 1 -0.000001920 0.000001433 -0.000000043 35 1 -0.000000226 0.000002630 0.000001261 36 1 0.000000702 -0.000000282 0.000000173 37 1 -0.000000847 -0.000000504 -0.000000472 38 1 0.000000218 -0.000000667 -0.000000253 39 1 0.000001396 -0.000000772 0.000000140 40 1 0.000003370 -0.000000451 0.000001094 41 1 0.000002179 -0.000000308 0.000000689 42 1 0.000000003 -0.000001131 -0.000000559 43 1 -0.000000889 -0.000001358 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000042 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= 7.28D-12 DEPred=-2.45D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.34396944D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 0.00000 0.00000 0.00001 0.00001 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00001 -0.00001 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24445 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 0.00000 0.00000 -0.00000 -0.00000 0.83855 D26 0.00799 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0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00001 0.00001 0.08639 D72 -3.11472 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D78 -0.00115 -0.00000 0.00000 -0.00001 -0.00001 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00008 -0.00008 -3.08793 D80 0.05481 -0.00000 0.00000 -0.00007 -0.00007 0.05473 D81 0.06415 -0.00000 0.00000 -0.00008 -0.00008 0.06407 D82 -3.07638 -0.00000 0.00000 -0.00008 -0.00008 -3.07646 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.823423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233596 5.343780 7.762175 2 9 0 -0.194424 7.364124 1.412244 3 9 0 2.991339 10.101034 4.849267 4 8 0 2.755412 5.899210 5.089576 5 1 0 1.812214 5.708043 5.018237 6 7 0 4.877955 6.224342 1.533463 7 7 0 4.822012 8.232291 2.564643 8 7 0 4.703355 7.230578 3.463956 9 7 0 1.900436 7.716657 8.766761 10 7 0 -0.131190 9.169930 15.925967 11 6 0 4.927749 7.576527 1.427341 12 6 0 4.727065 6.045548 2.830279 13 6 0 4.437399 7.514129 4.849478 14 6 0 2.941749 7.292270 5.172582 15 6 0 2.057497 8.057048 4.146140 16 6 0 1.276718 7.346023 3.235953 17 6 0 0.554434 8.056550 2.294881 18 6 0 0.537327 9.448201 2.270998 19 6 0 1.343623 10.155222 3.146619 20 6 0 2.095424 9.442809 4.036934 21 6 0 2.587104 7.820919 6.500033 22 6 0 2.230964 7.104865 7.620930 23 6 0 1.795356 5.502574 9.373659 24 6 0 1.660201 6.847936 9.749144 25 6 0 1.278790 7.323853 11.084018 26 6 0 1.083340 6.438389 12.146881 27 6 0 0.720619 6.909104 13.394977 28 6 0 0.549299 8.281629 13.593523 29 6 0 0.744414 9.176118 12.536732 30 6 0 1.106559 8.695393 11.293545 31 6 0 0.173834 8.771808 14.881142 32 1 0 5.052046 8.090989 0.488994 33 1 0 4.635092 5.108520 3.351005 34 1 0 1.258582 6.267394 3.203885 35 1 0 -0.148999 9.934268 1.583860 36 1 0 2.595208 8.894972 6.619389 37 1 0 1.646585 4.628497 9.985836 38 1 0 1.216223 5.374976 12.012039 39 1 0 0.570957 6.221914 14.214341 40 1 0 0.611131 10.236060 12.695274 41 1 0 1.259035 9.376336 10.469690 42 1 0 4.715621 8.544824 5.032916 43 1 0 5.023349 6.850349 5.481694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092157 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799901 4.446615 4.551622 0.965017 0.000000 6 N 6.823846 5.200272 5.438990 4.154135 4.670009 7 N 6.485193 5.219805 3.473193 4.011157 4.631504 8 N 5.304187 5.311835 3.617956 2.865251 3.618370 9 N 2.598218 7.655171 4.714031 4.189963 4.253675 10 N 9.320898 14.625767 11.546013 11.681500 11.607758 11 C 7.236970 5.126597 4.672515 4.576506 5.108065 12 C 5.570768 5.288716 4.851394 3.002207 3.660249 13 C 4.248643 5.769824 2.963641 2.344076 3.190928 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524217 3.609083 2.354640 2.456302 2.517646 16 C 5.040959 2.343182 3.623920 2.777718 2.479167 17 C 6.330088 1.348810 4.079622 4.160377 3.809746 18 C 7.062339 2.369872 3.618818 5.045753 4.812633 19 C 6.726469 3.628205 2.370003 4.886908 4.847673 20 C 5.540627 4.056270 1.376884 3.755094 3.871904 21 C 2.802533 5.816456 2.843828 2.389704 2.694517 22 C 1.766743 6.670645 4.151785 2.852438 2.983366 23 C 1.677544 8.414792 6.560971 4.408219 4.360298 24 C 2.557209 8.556283 6.030205 4.879666 4.868670 25 C 3.983338 9.783414 7.036880 6.335878 6.299927 26 C 4.663358 10.849982 8.385142 7.272695 7.202932 27 C 6.038858 12.026231 9.400731 8.610456 8.532520 28 C 6.743326 12.238402 9.259363 9.102745 9.041782 29 C 6.300864 11.310127 8.062336 8.381073 8.348384 30 C 4.997410 10.055096 6.859807 7.001900 6.985822 31 C 8.165396 13.547265 10.504460 10.525737 10.456951 32 H 8.269823 5.376446 5.224823 5.589613 6.057143 33 H 5.028015 5.671928 5.465520 2.679741 3.332826 34 H 4.752022 2.554217 4.517359 2.435547 1.977689 35 H 8.057352 2.576268 4.533478 6.083366 5.788116 36 H 3.748025 6.102450 2.178265 3.367578 3.651477 37 H 2.408501 9.185828 7.625048 5.178568 5.086245 38 H 4.370054 10.876686 8.763103 7.110866 7.027048 39 H 6.720561 12.875719 10.421633 9.388148 9.293714 40 H 7.134583 11.670634 8.200211 9.014037 8.993466 41 H 4.953981 9.391425 5.925810 6.578387 6.593991 42 H 4.884259 6.213844 2.329950 3.293160 4.059226 43 H 3.905517 6.636983 3.885355 2.490373 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963242 6.875154 6.017672 0.000000 10 N 15.521346 14.280698 13.506873 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204863 1.344026 6.784118 14.312981 13 C 3.585191 2.425727 1.439029 4.671435 12.095548 14 C 4.258234 3.349683 2.454887 3.765974 11.340363 15 C 4.259092 3.189731 2.854644 4.635804 12.033004 16 C 4.138303 3.715540 3.436154 5.578192 12.897491 17 C 4.757055 4.279705 4.388908 6.619100 13.693655 18 C 5.456947 4.463540 4.867935 6.859392 13.674155 19 C 5.526806 4.016907 4.465651 6.151637 12.901845 20 C 4.936433 3.326752 3.467503 5.038738 12.098816 21 C 5.697707 4.544373 3.747637 2.370747 9.902382 22 C 6.696203 5.792292 4.838280 1.340324 8.877945 23 C 8.455296 7.935660 6.809336 2.298158 7.752020 24 C 8.845350 7.970605 6.993625 1.333216 6.837681 25 C 10.265281 9.271430 8.354740 2.431135 5.370337 26 C 11.273401 10.441026 9.440618 3.704973 4.818494 27 C 12.587607 11.656259 10.704705 4.844016 3.498974 28 C 12.977470 11.827709 10.998592 5.044045 2.586975 29 C 12.119038 10.814813 10.088291 4.204652 3.500519 30 C 10.751220 9.498041 8.739857 2.823615 4.818354 31 C 14.379807 13.175461 12.379180 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226647 2.126159 6.603873 14.047852 34 H 3.986480 4.119160 3.586338 5.784283 13.122787 35 H 6.247908 5.345055 5.864302 7.791794 14.362470 36 H 6.181411 4.673196 4.143821 2.546044 9.701610 37 H 9.188638 8.839952 7.658302 3.329762 7.685717 38 H 11.132397 10.508056 9.416638 4.059981 5.615695 39 H 13.392345 12.562983 11.561354 5.803266 3.480441 40 H 12.604987 11.152412 10.535486 4.841788 3.482104 41 H 10.143362 8.746051 8.096168 2.462904 5.634384 42 H 4.202042 2.490254 2.046712 4.748971 11.939049 43 H 4.000194 3.234113 2.078038 4.614622 11.875713 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248745 3.198133 1.546153 0.000000 15 C 3.982601 3.592243 2.540350 1.555754 0.000000 16 C 4.080960 3.709542 3.552693 2.554554 1.394135 17 C 4.484298 4.662792 4.679488 3.816354 2.384609 18 C 4.846722 5.426301 5.059620 4.341483 2.786105 19 C 4.738306 5.332651 4.409824 3.854222 2.431254 20 C 4.279609 4.463511 3.140841 2.575030 1.390575 21 C 5.592008 4.604179 2.498408 1.472198 2.424264 22 C 6.771680 5.504816 3.566062 2.556314 3.607064 23 C 8.789604 7.190658 5.612037 4.708107 5.824175 24 C 8.969957 7.610530 5.671276 4.773334 5.745733 25 C 10.326188 9.035976 6.991602 6.140968 7.019837 26 C 11.444797 10.011500 8.103026 7.267987 8.220760 27 C 12.703138 11.331821 9.338419 8.525726 9.415201 28 C 12.949285 11.760153 9.600245 8.809931 9.569647 29 C 11.978212 10.948845 8.688742 7.912513 8.566128 30 C 10.639330 9.578967 7.349551 6.542390 7.238590 31 C 14.318979 13.167676 10.972421 10.203260 10.922424 32 H 1.077318 3.125869 4.441213 5.198779 4.726858 33 H 3.142801 1.075935 2.841031 3.309731 3.996254 34 H 4.281673 3.495593 3.790409 2.785532 2.174619 35 H 5.599715 6.360166 6.128326 5.423265 3.867539 36 H 5.842637 5.198210 2.903960 2.186777 2.666123 37 H 9.628330 7.918293 6.519025 5.651596 6.784235 38 H 11.430577 9.852938 8.139670 7.309694 8.353061 39 H 13.576597 12.120281 10.213709 9.408492 10.341479 40 H 12.356077 11.481264 9.143619 8.407649 8.940233 41 H 9.922845 9.026737 6.719866 5.935841 6.508867 42 H 3.739354 3.331384 1.083231 2.176010 2.844279 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549205 4.676599 4.973366 4.270902 2.989838 22 C 4.494081 5.664208 6.081234 5.487396 4.281282 23 C 6.429519 7.627043 8.221825 7.786349 6.640491 24 C 6.543455 7.632136 7.996555 7.391326 6.289048 25 C 7.848096 8.849320 9.095710 8.427524 7.403935 26 C 8.959120 9.998005 10.338770 9.741012 8.707588 27 C 10.183609 11.160483 11.411552 10.768206 9.791971 28 C 10.425150 11.300885 11.382470 10.643266 9.750242 29 C 9.494055 10.304613 10.271427 9.460017 8.610628 30 C 8.171569 9.038193 9.071776 8.280079 7.361718 31 C 11.783871 12.612312 12.633502 11.873553 11.033566 32 H 4.727987 4.846744 5.039866 5.007637 4.812163 33 H 4.037119 5.143739 6.065552 6.028660 5.070155 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947822 4.854800 4.842463 3.900619 2.686816 37 H 7.285784 8.490885 9.163990 8.798373 7.666060 38 H 8.994908 10.102077 10.580168 10.072867 8.995696 39 H 11.058333 12.059838 12.371480 11.771253 10.783217 40 H 9.913328 10.626461 10.454268 9.577051 8.820387 41 H 7.513283 8.310584 8.230710 7.364862 6.487242 42 H 4.061066 5.005070 5.089442 4.185913 2.943432 43 H 4.396168 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218351 1.403302 0.000000 25 C 4.792878 3.598273 2.551318 1.467603 0.000000 26 C 6.004964 4.716510 3.012221 2.499928 1.397114 27 C 7.201071 5.971523 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455526 5.537602 4.960286 3.745630 2.413882 30 C 5.092591 4.157183 3.788733 2.470788 1.398102 31 C 8.773314 7.727947 6.606784 5.678730 4.211372 32 H 6.502420 7.732751 9.810361 9.939827 11.272998 33 H 4.633329 5.291264 6.670212 7.267167 8.716188 34 H 3.878531 4.599692 6.240127 6.583216 7.950660 35 H 6.010097 7.079263 9.170681 8.914623 9.955192 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933636 38 H 6.184186 4.827427 2.704205 2.736315 2.159458 39 H 8.132172 6.856260 5.044681 4.638571 3.393261 40 H 6.936742 6.178771 5.902661 4.610815 3.394535 41 H 4.465565 3.770897 4.061399 2.659498 2.142540 42 H 2.684596 3.865852 6.051883 5.870079 7.065296 43 H 2.813238 3.526828 5.232956 5.433406 6.755143 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425298 13.664644 13.857841 12.840607 11.518268 33 H 9.578670 10.929161 11.474820 10.773129 9.402135 34 H 8.946347 10.225436 10.606828 9.789130 8.447537 35 H 11.194519 12.223352 12.142934 11.015371 9.868598 36 H 6.234879 7.305227 7.293866 6.206403 4.909546 37 H 2.874556 4.204857 5.250220 5.291677 4.305970 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866008 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260692 9.410615 9.524259 8.513300 7.227965 43 H 7.753586 9.007607 9.373764 8.572750 7.247279 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894438 4.154526 0.000000 34 H 11.991959 5.008643 3.572877 0.000000 35 H 13.351900 5.625591 7.021266 4.248733 0.000000 36 H 8.610155 6.653133 5.401914 4.511807 5.828153 37 H 6.580277 10.666584 7.292637 6.987945 10.097946 38 H 4.566924 12.444711 9.315211 8.853348 11.462892 39 H 2.665387 14.558803 11.651991 11.032000 13.184421 40 H 2.667073 13.164966 11.392949 10.308053 11.141472 41 H 4.583015 10.754224 8.960340 7.903002 9.013979 42 H 10.847438 4.578905 3.826682 4.525832 6.122996 43 H 10.749856 5.144615 2.779307 4.438662 7.173344 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585791 2.201804 0.000000 39 H 8.302176 4.645020 2.446182 0.000000 40 H 6.530808 6.313318 4.946017 4.292149 0.000000 41 H 4.103887 4.788140 4.288538 4.944314 2.472272 42 H 2.671264 7.020542 8.426261 10.337926 8.855442 43 H 3.372047 6.051979 7.701710 9.822314 9.108592 41 42 43 41 H 0.000000 42 H 6.495992 0.000000 43 H 6.740235 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355782 0.0584257 0.0556270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0830482047 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0478564387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000073 -0.000041 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2138 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2425 2202. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001127 -0.000000215 -0.000000466 2 9 -0.000001796 0.000002709 0.000000662 3 9 0.000000864 -0.000000035 0.000000359 4 8 -0.000001441 0.000000044 -0.000000612 5 1 -0.000001772 0.000000679 -0.000000306 6 7 -0.000002437 -0.000000278 -0.000001204 7 7 -0.000000869 -0.000000501 -0.000000654 8 7 -0.000001368 -0.000000787 -0.000000997 9 7 0.000000628 -0.000000314 0.000000259 10 7 0.000003719 -0.000000764 0.000001049 11 6 -0.000001716 -0.000000402 -0.000000860 12 6 -0.000002119 -0.000000572 -0.000001015 13 6 -0.000000691 -0.000000874 -0.000000621 14 6 -0.000000794 -0.000000115 -0.000000280 15 6 -0.000000477 0.000000600 0.000000203 16 6 -0.000001329 0.000001341 0.000000088 17 6 -0.000001125 0.000002145 0.000000623 18 6 -0.000000359 0.000001962 0.000000909 19 6 0.000000325 0.000001457 0.000000796 20 6 0.000000360 0.000000853 0.000000509 21 6 0.000000078 -0.000000180 -0.000000228 22 6 -0.000000071 -0.000000313 -0.000000029 23 6 -0.000000480 -0.000000331 -0.000000429 24 6 0.000000404 -0.000000403 -0.000000016 25 6 0.000001135 -0.000000442 0.000000129 26 6 0.000000919 -0.000000591 0.000000032 27 6 0.000001592 -0.000000691 0.000000252 28 6 0.000002489 -0.000000661 0.000000591 29 6 0.000002662 -0.000000453 0.000000795 30 6 0.000002000 -0.000000467 0.000000539 31 6 0.000003075 -0.000000644 0.000001002 32 1 -0.000001655 -0.000000220 -0.000000759 33 1 -0.000002601 -0.000000658 -0.000001336 34 1 -0.000001940 0.000001416 -0.000000041 35 1 -0.000000215 0.000002662 0.000001260 36 1 0.000000681 -0.000000097 0.000000196 37 1 -0.000000831 -0.000000329 -0.000000596 38 1 0.000000249 -0.000000610 -0.000000228 39 1 0.000001417 -0.000000781 0.000000185 40 1 0.000003335 -0.000000416 0.000001105 41 1 0.000002140 -0.000000295 0.000000708 42 1 -0.000000007 -0.000001038 -0.000000546 43 1 -0.000000851 -0.000001387 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003719 RMS 0.000001151 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 0.000000039 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= -1.77D-11 DEPred=-1.82D-11 R= 9.73D-01 Trust test= 9.73D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.71111823D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 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2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00001 -0.00001 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00001 0.00001 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75915 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24445 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83855 -0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00001 0.00001 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00001 0.00001 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00001 -0.00001 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11472 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08793 0.00000 0.00000 0.00006 0.00006 -3.08787 D80 0.05473 0.00000 0.00000 0.00006 0.00006 0.05479 D81 0.06407 0.00000 0.00000 0.00006 0.00006 0.06413 D82 -3.07646 0.00000 0.00000 0.00006 0.00006 -3.07640 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.139941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233571 5.343779 7.762170 2 9 0 -0.194408 7.364152 1.412217 3 9 0 2.991345 10.101033 4.849273 4 8 0 2.755387 5.899210 5.089571 5 1 0 1.812188 5.708050 5.018232 6 7 0 4.877959 6.224329 1.533473 7 7 0 4.822028 8.232277 2.564655 8 7 0 4.703351 7.230565 3.463965 9 7 0 1.900426 7.716658 8.766761 10 7 0 -0.131166 9.169925 15.925977 11 6 0 4.927769 7.576514 1.427353 12 6 0 4.727054 6.045535 2.830288 13 6 0 4.437388 7.514117 4.849486 14 6 0 2.941733 7.292269 5.172581 15 6 0 2.057495 8.057054 4.146132 16 6 0 1.276719 7.346037 3.235938 17 6 0 0.554447 8.056571 2.294861 18 6 0 0.537349 9.448222 2.270981 19 6 0 1.343643 10.155236 3.146611 20 6 0 2.095432 9.442815 4.036930 21 6 0 2.587088 7.820918 6.500031 22 6 0 2.230947 7.104865 7.620928 23 6 0 1.795338 5.502574 9.373657 24 6 0 1.660191 6.847936 9.749143 25 6 0 1.278788 7.323853 11.084019 26 6 0 1.083406 6.438393 12.146899 27 6 0 0.720691 6.909107 13.394997 28 6 0 0.549310 8.281626 13.593529 29 6 0 0.744357 9.176111 12.536722 30 6 0 1.106496 8.695387 11.293533 31 6 0 0.173852 8.771804 14.881150 32 1 0 5.052082 8.090975 0.489008 33 1 0 4.635064 5.108507 3.351012 34 1 0 1.258576 6.267408 3.203868 35 1 0 -0.148968 9.934296 1.583839 36 1 0 2.595195 8.894971 6.619388 37 1 0 1.646560 4.628499 9.985833 38 1 0 1.216342 5.374985 12.012068 39 1 0 0.571084 6.221921 14.214374 40 1 0 0.611026 10.236048 12.695253 41 1 0 1.258919 9.376327 10.469665 42 1 0 4.715615 8.544810 5.032926 43 1 0 5.023329 6.850333 5.481706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092172 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799903 4.446622 4.551622 0.965017 0.000000 6 N 6.823842 5.200270 5.438996 4.154136 4.670015 7 N 6.485191 5.219808 3.473202 4.011160 4.631512 8 N 5.304181 5.311832 3.617960 2.865251 3.618373 9 N 2.598218 7.655189 4.714029 4.189964 4.253676 10 N 9.320897 14.625801 11.546013 11.681501 11.607761 11 C 7.236969 5.126600 4.672523 4.576509 5.108073 12 C 5.570761 5.288712 4.851397 3.002206 3.660251 13 C 4.248636 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354641 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479173 17 C 6.330100 1.348810 4.079622 4.160378 3.809752 18 C 7.062349 2.369872 3.618818 5.045753 4.812638 19 C 6.726476 3.628205 2.370003 4.886909 4.847676 20 C 5.540631 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694515 22 C 1.766743 6.670658 4.151783 2.852439 2.983367 23 C 1.677543 8.414814 6.560968 4.408220 4.360302 24 C 2.557209 8.556306 6.030202 4.879667 4.868672 25 C 3.983338 9.783440 7.036877 6.335879 6.299929 26 C 4.663357 10.850034 8.385136 7.272696 7.202945 27 C 6.038856 12.026283 9.400726 8.610457 8.532531 28 C 6.743324 12.238433 9.259362 9.102746 9.041785 29 C 6.300863 11.310133 8.062339 8.381073 8.348378 30 C 4.997409 10.055096 6.859810 7.001899 6.985814 31 C 8.165395 13.547298 10.504460 10.525737 10.456954 32 H 8.269823 5.376452 5.224833 5.589617 6.057154 33 H 5.028005 5.671919 5.465521 2.679736 3.332822 34 H 4.752034 2.554217 4.517359 2.435547 1.977697 35 H 8.057364 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185851 7.625046 5.178570 5.086249 38 H 4.370052 10.876757 8.763093 7.110867 7.027070 39 H 6.720560 12.875788 10.421627 9.388150 9.293731 40 H 7.134582 11.670622 8.200217 9.014037 8.993454 41 H 4.953980 9.391399 5.925817 6.578387 6.593974 42 H 4.884252 6.213841 2.329950 3.293160 4.059226 43 H 3.905505 6.636983 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506866 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784113 14.312973 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349687 2.454887 3.765974 11.340363 15 C 4.259094 3.189736 2.854643 4.635812 12.033016 16 C 4.138302 3.715543 3.436151 5.578205 12.897512 17 C 4.757056 4.279709 4.388906 6.619115 13.693683 18 C 5.456949 4.463546 4.867934 6.859406 13.674183 19 C 5.526810 4.016915 4.465652 6.151647 12.901865 20 C 4.936437 3.326759 3.467504 5.038744 12.098828 21 C 5.697708 4.544376 3.747636 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455292 7.935656 6.809328 2.298158 7.752018 24 C 8.845346 7.970601 6.993618 1.333216 6.837680 25 C 10.265277 9.271426 8.354732 2.431134 5.370337 26 C 11.273387 10.441011 9.440597 3.704971 4.818495 27 C 12.587594 11.656245 10.704686 4.844015 3.498975 28 C 12.977466 11.827705 10.998584 5.044045 2.586975 29 C 12.119042 10.814821 10.088295 4.204653 3.500518 30 C 10.751225 9.498050 8.739863 2.823617 4.818354 31 C 14.379803 13.175458 12.379172 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319626 33 H 2.146510 3.226648 2.126159 6.603865 14.047840 34 H 3.986478 4.119162 3.586334 5.784296 13.122807 35 H 6.247910 5.345060 5.864301 7.791810 14.362504 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658294 3.329761 7.685713 38 H 11.132374 10.508030 9.416606 4.059977 5.615696 39 H 13.392327 12.562962 11.561327 5.803265 3.480441 40 H 12.604997 11.152428 10.535499 4.841791 3.482103 41 H 10.143375 8.746072 8.096186 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000194 3.234112 2.078038 4.614610 11.875695 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080964 3.709538 3.552691 2.554555 1.394135 17 C 4.484303 4.662789 4.679486 3.816355 2.384609 18 C 4.846729 5.426300 5.059619 4.341483 2.786106 19 C 4.738314 5.332652 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498406 1.472198 2.424266 22 C 6.771681 5.504812 3.566056 2.556314 3.607070 23 C 8.789601 7.190649 5.612028 4.708107 5.824183 24 C 8.969955 7.610523 5.671266 4.773333 5.745742 25 C 10.326185 9.035968 6.991592 6.140968 7.019846 26 C 11.444785 10.011480 8.103000 7.267984 8.220777 27 C 12.703127 11.331803 9.338395 8.525724 9.415217 28 C 12.949283 11.760145 9.600235 8.809931 9.569658 29 C 11.978219 10.948847 8.688746 7.912516 8.566132 30 C 10.639338 9.578970 7.349557 6.542392 7.238591 31 C 14.318977 13.167668 10.972411 10.203260 10.922435 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281675 3.495587 3.790407 2.785532 2.174619 35 H 5.599721 6.360164 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918286 6.519016 5.651596 6.784243 38 H 11.430556 9.852909 8.139631 7.309688 8.353081 39 H 13.576581 12.120256 10.213678 9.408488 10.341500 40 H 12.356091 11.481273 9.143633 8.407654 8.940233 41 H 9.922862 9.026750 6.719889 5.935846 6.508861 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494091 5.664219 6.081243 5.487402 4.281286 23 C 6.429534 7.627061 8.221841 7.786359 6.640497 24 C 6.543470 7.632155 7.996572 7.391338 6.289055 25 C 7.848113 8.849341 9.095730 8.427538 7.403943 26 C 8.959152 9.998047 10.338810 9.741039 8.707602 27 C 10.183641 11.160525 11.411592 10.768233 9.791986 28 C 10.425169 11.300910 11.382494 10.643283 9.750253 29 C 9.494060 10.304618 10.271433 9.460022 8.610633 30 C 8.171570 9.038193 9.071777 8.280081 7.361720 31 C 11.783892 12.612339 12.633528 11.873572 11.033577 32 H 4.727993 4.846752 5.039877 5.007648 4.812172 33 H 4.037111 5.143731 6.065547 6.028657 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842464 3.900619 2.686817 37 H 7.285800 8.490903 9.164006 8.798383 7.666066 38 H 8.994951 10.102134 10.580220 10.072901 8.995713 39 H 11.058374 12.059893 12.371532 11.771288 10.783235 40 H 9.913323 10.626452 10.454260 9.577047 8.820388 41 H 7.513269 8.310563 8.230689 7.364849 6.487237 42 H 4.061063 5.005067 5.089440 4.185911 2.943430 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716508 3.012221 2.499927 1.397114 27 C 7.201069 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810361 9.939827 11.272998 33 H 4.633325 5.291257 6.670201 7.267157 8.716177 34 H 3.878534 4.599702 6.240143 6.583232 7.950677 35 H 6.010101 7.079274 9.170700 8.914644 9.955216 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184180 4.827424 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638570 3.393261 40 H 6.936747 6.178773 5.902659 4.610815 3.394535 41 H 4.465571 3.770900 4.061397 2.659498 2.142540 42 H 2.684594 3.865847 6.051873 5.870069 7.065285 43 H 2.813235 3.526819 5.232940 5.433390 6.755125 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425290 13.664636 13.857841 12.840616 11.518278 33 H 9.578648 10.929140 11.474808 10.773127 9.402135 34 H 8.946381 10.225469 10.606847 9.789134 8.447538 35 H 11.194566 12.223401 12.142964 11.015377 9.868599 36 H 6.234875 7.305224 7.293866 6.206407 4.909551 37 H 2.874555 4.204855 5.250216 5.291671 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260663 9.410588 9.524248 8.513307 7.227975 43 H 7.753546 9.007570 9.373746 8.572753 7.247285 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894427 4.154526 0.000000 34 H 11.991979 5.008647 3.572866 0.000000 35 H 13.351932 5.625602 7.021260 4.248734 0.000000 36 H 8.610156 6.653139 5.401912 4.511809 5.828154 37 H 6.580272 10.666583 7.292627 6.987962 10.097965 38 H 4.566925 12.444693 9.315179 8.853394 11.462955 39 H 2.665387 14.558790 11.651964 11.032043 13.184485 40 H 2.667073 13.164982 11.392954 10.308047 11.141462 41 H 4.583015 10.754242 8.960349 7.902986 9.013955 42 H 10.847427 4.578904 3.826683 4.525830 6.122992 43 H 10.749839 5.144614 2.779310 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585783 2.201808 0.000000 39 H 8.302171 4.645019 2.446183 0.000000 40 H 6.530816 6.313311 4.946017 4.292149 0.000000 41 H 4.103897 4.788134 4.288538 4.944314 2.472272 42 H 2.671265 7.020533 8.426217 10.337889 8.855462 43 H 3.372047 6.051964 7.701651 9.822265 9.108609 41 42 43 41 H 0.000000 42 H 6.496022 0.000000 43 H 6.740264 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825795445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473877856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3288 3174. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2477. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2358 1505. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001077 -0.000000299 -0.000000533 2 9 -0.000001803 0.000002722 0.000000685 3 9 0.000000880 0.000000015 0.000000329 4 8 -0.000001646 0.000000079 -0.000000565 5 1 -0.000001664 0.000000655 -0.000000362 6 7 -0.000002474 -0.000000381 -0.000001075 7 7 -0.000000981 -0.000000552 -0.000000712 8 7 -0.000001210 -0.000000650 -0.000000721 9 7 0.000000615 -0.000000320 0.000000156 10 7 0.000003678 -0.000000749 0.000001096 11 6 -0.000001653 -0.000000365 -0.000000825 12 6 -0.000002197 -0.000000626 -0.000001311 13 6 -0.000000640 -0.000000859 -0.000000772 14 6 -0.000000640 -0.000000093 -0.000000368 15 6 -0.000000576 0.000000786 0.000000146 16 6 -0.000001273 0.000001397 0.000000240 17 6 -0.000001164 0.000001964 0.000000565 18 6 -0.000000291 0.000002089 0.000000916 19 6 0.000000435 0.000001447 0.000000900 20 6 0.000000188 0.000000657 0.000000464 21 6 -0.000000028 -0.000000133 0.000000051 22 6 -0.000000081 -0.000000151 -0.000000183 23 6 -0.000000511 -0.000000290 -0.000000348 24 6 0.000000451 -0.000000388 -0.000000095 25 6 0.000001113 -0.000000506 0.000000227 26 6 0.000000917 -0.000000555 0.000000005 27 6 0.000001574 -0.000000735 0.000000272 28 6 0.000002434 -0.000000582 0.000000686 29 6 0.000002677 -0.000000452 0.000000759 30 6 0.000002004 -0.000000416 0.000000605 31 6 0.000003166 -0.000000699 0.000000877 32 1 -0.000001661 -0.000000207 -0.000000751 33 1 -0.000002553 -0.000000623 -0.000001337 34 1 -0.000001903 0.000001408 -0.000000026 35 1 -0.000000221 0.000002636 0.000001257 36 1 0.000000701 -0.000000208 0.000000158 37 1 -0.000000824 -0.000000411 -0.000000559 38 1 0.000000221 -0.000000629 -0.000000221 39 1 0.000001406 -0.000000764 0.000000165 40 1 0.000003350 -0.000000442 0.000001106 41 1 0.000002158 -0.000000301 0.000000702 42 1 0.000000002 -0.000001093 -0.000000555 43 1 -0.000000897 -0.000001375 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000021 Search for a local minimum. Step number 171 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -1.68D-11 DEPred=-1.14D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.77329287D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 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0.00000 0.00000 1.01783 D45 0.10489 0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00000 -0.00000 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08787 -0.00000 0.00000 -0.00002 -0.00002 -3.08789 D80 0.05479 -0.00000 0.00000 -0.00002 -0.00002 0.05477 D81 0.06413 -0.00000 0.00000 -0.00002 -0.00002 0.06411 D82 -3.07640 -0.00000 0.00000 -0.00002 -0.00002 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.322631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233579 5.343780 7.762172 2 9 0 -0.194413 7.364144 1.412226 3 9 0 2.991343 10.101034 4.849271 4 8 0 2.755395 5.899211 5.089573 5 1 0 1.812196 5.708048 5.018233 6 7 0 4.877957 6.224332 1.533470 7 7 0 4.822022 8.232281 2.564651 8 7 0 4.703352 7.230569 3.463962 9 7 0 1.900429 7.716658 8.766761 10 7 0 -0.131174 9.169926 15.925974 11 6 0 4.927761 7.576517 1.427349 12 6 0 4.727057 6.045539 2.830286 13 6 0 4.437392 7.514121 4.849483 14 6 0 2.941739 7.292270 5.172581 15 6 0 2.057496 8.057052 4.146135 16 6 0 1.276719 7.346033 3.235943 17 6 0 0.554443 8.056564 2.294868 18 6 0 0.537343 9.448215 2.270986 19 6 0 1.343638 10.155232 3.146613 20 6 0 2.095429 9.442814 4.036932 21 6 0 2.587094 7.820919 6.500032 22 6 0 2.230953 7.104865 7.620928 23 6 0 1.795344 5.502574 9.373657 24 6 0 1.660194 6.847937 9.749144 25 6 0 1.278789 7.323853 11.084019 26 6 0 1.083386 6.438391 12.146893 27 6 0 0.720669 6.909106 13.394990 28 6 0 0.549306 8.281626 13.593527 29 6 0 0.744374 9.176113 12.536725 30 6 0 1.106515 8.695389 11.293537 31 6 0 0.173846 8.771805 14.881148 32 1 0 5.052068 8.090978 0.489003 33 1 0 4.635073 5.108511 3.351011 34 1 0 1.258578 6.267404 3.203874 35 1 0 -0.148976 9.934287 1.583845 36 1 0 2.595200 8.894972 6.619388 37 1 0 1.646569 4.628499 9.985833 38 1 0 1.216306 5.374982 12.012059 39 1 0 0.571045 6.221918 14.214364 40 1 0 0.611057 10.236052 12.695260 41 1 0 1.258955 9.376330 10.469673 42 1 0 4.715617 8.544815 5.032922 43 1 0 5.023336 6.850339 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200270 5.438995 4.154135 4.670011 7 N 6.485191 5.219805 3.473199 4.011159 4.631508 8 N 5.304183 5.311833 3.617959 2.865251 3.618371 9 N 2.598218 7.655183 4.714030 4.189964 4.253676 10 N 9.320897 14.625790 11.546014 11.681501 11.607761 11 C 7.236969 5.126597 4.672521 4.576507 5.108069 12 C 5.570763 5.288713 4.851397 3.002206 3.660250 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479170 17 C 6.330096 1.348810 4.079622 4.160378 3.809749 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670653 4.151783 2.852438 2.983367 23 C 1.677543 8.414806 6.560969 4.408219 4.360301 24 C 2.557209 8.556298 6.030203 4.879667 4.868672 25 C 3.983338 9.783431 7.036878 6.335878 6.299929 26 C 4.663357 10.850017 8.385138 7.272696 7.202941 27 C 6.038857 12.026266 9.400728 8.610456 8.532528 28 C 6.743325 12.238423 9.259363 9.102745 9.041785 29 C 6.300863 11.310130 8.062339 8.381073 8.348380 30 C 4.997409 10.055095 6.859809 7.001899 6.985816 31 C 8.165395 13.547287 10.504461 10.525737 10.456954 32 H 8.269822 5.376448 5.224830 5.589615 6.057148 33 H 5.028008 5.671923 5.465521 2.679738 3.332823 34 H 4.752030 2.554217 4.517359 2.435547 1.977693 35 H 8.057360 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185843 7.625047 5.178569 5.086248 38 H 4.370052 10.876734 8.763096 7.110867 7.027063 39 H 6.720560 12.875766 10.421629 9.388149 9.293726 40 H 7.134582 11.670626 8.200215 9.014036 8.993458 41 H 4.953980 9.391407 5.925815 6.578387 6.593979 42 H 4.884255 6.213841 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033012 16 C 4.138302 3.715541 3.436152 5.578201 12.897505 17 C 4.757055 4.279707 4.388906 6.619110 13.693674 18 C 5.456948 4.463542 4.867934 6.859402 13.674175 19 C 5.526809 4.016912 4.465652 6.151645 12.901859 20 C 4.936436 3.326756 3.467504 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265278 9.271428 8.354735 2.431134 5.370337 26 C 11.273391 10.441016 9.440604 3.704972 4.818495 27 C 12.587598 11.656249 10.704692 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119040 10.814819 10.088294 4.204653 3.500519 30 C 10.751223 9.498048 8.739862 2.823617 4.818354 31 C 14.379804 13.175459 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047844 34 H 3.986478 4.119161 3.586336 5.784291 13.122800 35 H 6.247908 5.345057 5.864301 7.791806 14.362494 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685714 38 H 11.132381 10.508038 9.416616 4.059978 5.615695 39 H 13.392332 12.562969 11.561336 5.803265 3.480441 40 H 12.604994 11.152424 10.535495 4.841790 3.482104 41 H 10.143371 8.746066 8.096181 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748967 11.939043 43 H 4.000194 3.234112 2.078038 4.614614 11.875701 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709539 3.552692 2.554554 1.394135 17 C 4.484300 4.662790 4.679487 3.816354 2.384609 18 C 4.846726 5.426300 5.059619 4.341483 2.786105 19 C 4.738310 5.332652 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607067 23 C 8.789602 7.190651 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991596 6.140968 7.019843 26 C 11.444789 10.011486 8.103008 7.267985 8.220772 27 C 12.703130 11.331808 9.338403 8.525724 9.415212 28 C 12.949284 11.760147 9.600239 8.809931 9.569655 29 C 11.978217 10.948846 8.688745 7.912515 8.566131 30 C 10.639336 9.578970 7.349556 6.542392 7.238591 31 C 14.318978 13.167670 10.972415 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495589 3.790408 2.785532 2.174619 35 H 5.599718 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918287 6.519019 5.651596 6.784241 38 H 11.430562 9.852917 8.139644 7.309690 8.353075 39 H 13.576586 12.120263 10.213688 9.408489 10.341494 40 H 12.356087 11.481271 9.143629 8.407652 8.940233 41 H 9.922857 9.026746 6.719882 5.935844 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494087 5.664216 6.081240 5.487401 4.281285 23 C 6.429529 7.627055 8.221836 7.786356 6.640495 24 C 6.543465 7.632149 7.996567 7.391334 6.289053 25 C 7.848107 8.849334 9.095724 8.427534 7.403940 26 C 8.959142 9.998033 10.338798 9.741031 8.707598 27 C 10.183631 11.160512 11.411580 10.768225 9.791982 28 C 10.425162 11.300902 11.382487 10.643279 9.750250 29 C 9.494058 10.304616 10.271431 9.460021 8.610631 30 C 8.171569 9.038193 9.071776 8.280081 7.361720 31 C 11.783885 12.612330 12.633520 11.873567 11.033574 32 H 4.727990 4.846748 5.039871 5.007644 4.812169 33 H 4.037114 5.143734 6.065549 6.028659 5.070154 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285794 8.490897 9.164001 8.798380 7.666064 38 H 8.994937 10.102116 10.580204 10.072891 8.995708 39 H 11.058360 12.059875 12.371516 11.771277 10.783230 40 H 9.913324 10.626454 10.454262 9.577049 8.820387 41 H 7.513273 8.310569 8.230696 7.364853 6.487239 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670204 7.267160 8.716180 34 H 3.878533 4.599698 6.240137 6.583226 7.950671 35 H 6.010100 7.079270 9.170695 8.914638 9.955209 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704205 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870073 7.065289 43 H 2.813236 3.526822 5.232945 5.433395 6.755131 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664639 13.857841 12.840614 11.518275 33 H 9.578654 10.929146 11.474811 10.773128 9.402135 34 H 8.946369 10.225457 10.606840 9.789132 8.447537 35 H 11.194552 12.223386 12.142955 11.015375 9.868599 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204855 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260673 9.410598 9.524252 8.513306 7.227973 43 H 7.753559 9.007581 9.373752 8.572753 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991972 5.008644 3.572871 0.000000 35 H 13.351923 5.625596 7.021262 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580274 10.666582 7.292629 6.987955 10.097960 38 H 4.566924 12.444698 9.315188 8.853379 11.462936 39 H 2.665387 14.558794 11.651972 11.032029 13.184466 40 H 2.667073 13.164977 11.392953 10.308048 11.141466 41 H 4.583015 10.754237 8.960346 7.902990 9.013963 42 H 10.847431 4.578904 3.826683 4.525830 6.122993 43 H 10.749845 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530814 6.313313 4.946017 4.292149 0.000000 41 H 4.103894 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426231 10.337901 8.855457 43 H 3.372047 6.051969 7.701669 9.822280 9.108604 41 42 43 41 H 0.000000 42 H 6.496014 0.000000 43 H 6.740256 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827550177 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475632554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000017 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3294 237. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 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 -0.000001087 -0.000000214 -0.000000564 2 9 -0.000001817 0.000002705 0.000000654 3 9 0.000000835 -0.000000039 0.000000314 4 8 -0.000001559 0.000000082 -0.000000580 5 1 -0.000001697 0.000000658 -0.000000330 6 7 -0.000002448 -0.000000352 -0.000001181 7 7 -0.000000922 -0.000000581 -0.000000643 8 7 -0.000001285 -0.000000723 -0.000000889 9 7 0.000000674 -0.000000277 0.000000022 10 7 0.000003697 -0.000000748 0.000001097 11 6 -0.000001685 -0.000000349 -0.000000852 12 6 -0.000002164 -0.000000547 -0.000001093 13 6 -0.000000686 -0.000000875 -0.000000690 14 6 -0.000000751 -0.000000037 -0.000000237 15 6 -0.000000565 0.000000713 0.000000130 16 6 -0.000001246 0.000001418 0.000000222 17 6 -0.000001125 0.000002060 0.000000606 18 6 -0.000000336 0.000001994 0.000000909 19 6 0.000000390 0.000001494 0.000000856 20 6 0.000000308 0.000000672 0.000000520 21 6 0.000000011 -0.000000179 -0.000000067 22 6 -0.000000056 -0.000000177 -0.000000153 23 6 -0.000000489 -0.000000407 -0.000000411 24 6 0.000000413 -0.000000339 0.000000002 25 6 0.000001115 -0.000000433 0.000000207 26 6 0.000000904 -0.000000605 0.000000114 27 6 0.000001567 -0.000000556 0.000000313 28 6 0.000002446 -0.000000604 0.000000694 29 6 0.000002637 -0.000000543 0.000000891 30 6 0.000001980 -0.000000369 0.000000601 31 6 0.000003177 -0.000000753 0.000000725 32 1 -0.000001653 -0.000000213 -0.000000770 33 1 -0.000002578 -0.000000641 -0.000001341 34 1 -0.000001927 0.000001423 -0.000000043 35 1 -0.000000222 0.000002655 0.000001252 36 1 0.000000692 -0.000000222 0.000000177 37 1 -0.000000841 -0.000000444 -0.000000517 38 1 0.000000250 -0.000000659 -0.000000242 39 1 0.000001430 -0.000000771 0.000000147 40 1 0.000003340 -0.000000454 0.000001081 41 1 0.000002143 -0.000000299 0.000000684 42 1 -0.000000002 -0.000001092 -0.000000556 43 1 -0.000000871 -0.000001370 -0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000028 Search for a local minimum. Step number 172 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 9.09D-12 DEPred=-1.32D-12 R=-6.88D+00 Trust test=-6.88D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.34152397D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 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2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75916 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44103 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93117 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12355 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21053 D44 1.01783 -0.00000 0.00000 -0.00000 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-3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08789 0.00000 0.00000 0.00006 0.00006 -3.08783 D80 0.05477 0.00000 0.00000 0.00006 0.00006 0.05483 D81 0.06411 0.00000 0.00000 0.00006 0.00006 0.06417 D82 -3.07642 0.00000 0.00000 0.00006 0.00006 -3.07636 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.121087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233555 5.343779 7.762168 2 9 0 -0.194398 7.364173 1.412201 3 9 0 2.991351 10.101033 4.849277 4 8 0 2.755371 5.899211 5.089569 5 1 0 1.812170 5.708056 5.018227 6 7 0 4.877958 6.224319 1.533479 7 7 0 4.822037 8.232267 2.564662 8 7 0 4.703348 7.230555 3.463971 9 7 0 1.900420 7.716658 8.766761 10 7 0 -0.131151 9.169922 15.925984 11 6 0 4.927779 7.576503 1.427360 12 6 0 4.727046 6.045525 2.830293 13 6 0 4.437381 7.514108 4.849490 14 6 0 2.941724 7.292269 5.172580 15 6 0 2.057495 8.057059 4.146129 16 6 0 1.276720 7.346047 3.235929 17 6 0 0.554456 8.056586 2.294850 18 6 0 0.537366 9.448237 2.270971 19 6 0 1.343659 10.155247 3.146606 20 6 0 2.095439 9.442821 4.036929 21 6 0 2.587079 7.820918 6.500030 22 6 0 2.230937 7.104865 7.620926 23 6 0 1.795326 5.502574 9.373655 24 6 0 1.660185 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084020 26 6 0 1.083453 6.438396 12.146911 27 6 0 0.720742 6.909109 13.395011 28 6 0 0.549316 8.281624 13.593533 29 6 0 0.744314 9.176106 12.536714 30 6 0 1.106449 8.695383 11.293524 31 6 0 0.173862 8.771801 14.881155 32 1 0 5.052100 8.090964 0.489016 33 1 0 4.635046 5.108498 3.351016 34 1 0 1.258572 6.267419 3.203858 35 1 0 -0.148944 9.934315 1.583825 36 1 0 2.595190 8.894971 6.619388 37 1 0 1.646544 4.628500 9.985831 38 1 0 1.216427 5.374992 12.012088 39 1 0 0.571174 6.221925 14.214398 40 1 0 0.610948 10.236040 12.695237 41 1 0 1.258836 9.376320 10.469647 42 1 0 4.715614 8.544800 5.032931 43 1 0 5.023317 6.850321 5.481713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092181 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446624 4.551621 0.965017 0.000000 6 N 6.823839 5.200266 5.438999 4.154136 4.670016 7 N 6.485188 5.219806 3.473207 4.011162 4.631514 8 N 5.304177 5.311829 3.617962 2.865251 3.618373 9 N 2.598219 7.655198 4.714027 4.189964 4.253678 10 N 9.320896 14.625821 11.546013 11.681501 11.607764 11 C 7.236967 5.126598 4.672528 4.576510 5.108076 12 C 5.570757 5.288707 4.851399 3.002205 3.660251 13 C 4.248631 5.769820 2.963644 2.344076 3.190929 14 C 3.317240 4.897028 2.827745 1.407916 1.951781 15 C 4.524226 3.609083 2.354640 2.456302 2.517649 16 C 5.040976 2.343182 3.623920 2.777719 2.479174 17 C 6.330107 1.348810 4.079622 4.160378 3.809753 18 C 7.062356 2.369872 3.618818 5.045753 4.812639 19 C 6.726481 3.628206 2.370003 4.886909 4.847677 20 C 5.540633 4.056270 1.376884 3.755094 3.871906 21 C 2.802533 5.816463 2.843825 2.389704 2.694515 22 C 1.766743 6.670664 4.151781 2.852438 2.983368 23 C 1.677543 8.414826 6.560967 4.408220 4.360305 24 C 2.557208 8.556319 6.030201 4.879667 4.868675 25 C 3.983337 9.783455 7.036876 6.335878 6.299932 26 C 4.663357 10.850068 8.385133 7.272697 7.202955 27 C 6.038856 12.026317 9.400724 8.610457 8.532541 28 C 6.743323 12.238451 9.259362 9.102745 9.041788 29 C 6.300862 11.310132 8.062342 8.381072 8.348374 30 C 4.997409 10.055092 6.859812 7.001898 6.985808 31 C 8.165394 13.547316 10.504460 10.525737 10.456957 32 H 8.269822 5.376452 5.224839 5.589618 6.057157 33 H 5.027999 5.671913 5.465522 2.679733 3.332820 34 H 4.752040 2.554217 4.517358 2.435547 1.977698 35 H 8.057372 2.576268 4.533478 6.083367 5.788122 36 H 3.748024 6.102454 2.178261 3.367578 3.651474 37 H 2.408503 9.185865 7.625045 5.178570 5.086253 38 H 4.370052 10.876805 8.763086 7.110867 7.027086 39 H 6.720560 12.875833 10.421622 9.388150 9.293745 40 H 7.134581 11.670610 8.200222 9.014036 8.993446 41 H 4.953979 9.391377 5.925822 6.578385 6.593961 42 H 4.884248 6.213838 2.329951 3.293160 4.059226 43 H 3.905498 6.636982 3.885356 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875153 6.017664 0.000000 10 N 15.521338 14.280693 13.506861 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438324 12 C 1.317751 2.204864 1.344025 6.784110 14.312968 13 C 3.585191 2.425727 1.439029 4.671425 12.095533 14 C 4.258236 3.349688 2.454887 3.765974 11.340363 15 C 4.259095 3.189738 2.854643 4.635815 12.033022 16 C 4.138300 3.715543 3.436149 5.578212 12.897523 17 C 4.757054 4.279709 4.388903 6.619123 13.693699 18 C 5.456948 4.463546 4.867932 6.859414 13.674200 19 C 5.526811 4.016917 4.465652 6.151653 12.901877 20 C 4.936439 3.326762 3.467505 5.038748 12.098835 21 C 5.697708 4.544378 3.747636 2.370747 9.902383 22 C 6.696200 5.792292 4.838274 1.340324 8.877945 23 C 8.455288 7.935653 6.809323 2.298158 7.752017 24 C 8.845343 7.970599 6.993613 1.333216 6.837680 25 C 10.265274 9.271424 8.354728 2.431135 5.370336 26 C 11.273377 10.441000 9.440583 3.704971 4.818494 27 C 12.587586 11.656235 10.704673 4.844014 3.498975 28 C 12.977463 11.827704 10.998580 5.044046 2.586975 29 C 12.119045 10.814827 10.088300 4.204654 3.500518 30 C 10.751228 9.498058 8.739869 2.823619 4.818353 31 C 14.379800 13.175456 12.379168 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865340 16.319627 33 H 2.146510 3.226647 2.126159 6.603860 14.047833 34 H 3.986475 4.119161 3.586332 5.784302 13.122817 35 H 6.247908 5.345060 5.864299 7.791820 14.362526 36 H 6.181414 4.673203 4.143823 2.546043 9.701612 37 H 9.188630 8.839946 7.658290 3.329761 7.685710 38 H 11.132359 10.508012 9.416584 4.059975 5.615696 39 H 13.392315 12.562948 11.561309 5.803264 3.480441 40 H 12.605004 11.152441 10.535510 4.841792 3.482103 41 H 10.143384 8.746088 8.096201 2.462911 5.634384 42 H 4.202041 2.490252 2.046711 4.748960 11.939033 43 H 4.000195 3.234111 2.078038 4.614604 11.875685 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248750 3.198132 1.546153 0.000000 15 C 3.982608 3.592241 2.540349 1.555753 0.000000 16 C 4.080964 3.709535 3.552690 2.554554 1.394135 17 C 4.484303 4.662785 4.679485 3.816354 2.384609 18 C 4.846730 5.426297 5.059618 4.341483 2.786106 19 C 4.738316 5.332651 4.409824 3.854222 2.431255 20 C 4.279619 4.463512 3.140841 2.575029 1.390575 21 C 5.592012 4.604177 2.498406 1.472198 2.424267 22 C 6.771681 5.504809 3.566053 2.556313 3.607072 23 C 8.789599 7.190644 5.612022 4.708106 5.824187 24 C 8.969953 7.610518 5.671261 4.773332 5.745746 25 C 10.326184 9.035963 6.991587 6.140968 7.019851 26 C 11.444777 10.011468 8.102984 7.267982 8.220787 27 C 12.703119 11.331792 9.338380 8.525722 9.415228 28 C 12.949282 11.760140 9.600230 8.809931 9.569664 29 C 11.978225 10.948849 8.688751 7.912517 8.566133 30 C 10.639344 9.578974 7.349564 6.542394 7.238591 31 C 14.318976 13.167663 10.972406 10.203260 10.922441 32 H 1.077318 3.125869 4.441214 5.198786 4.726868 33 H 3.142801 1.075935 2.841031 3.309726 3.996247 34 H 4.281674 3.495583 3.790405 2.785532 2.174619 35 H 5.599721 6.360161 6.128324 5.423265 3.867540 36 H 5.842643 5.198210 2.903961 2.186777 2.666125 37 H 9.628326 7.918281 6.519011 5.651596 6.784248 38 H 11.430541 9.852889 8.139606 7.309684 8.353095 39 H 13.576569 12.120240 10.213657 9.408486 10.341514 40 H 12.356101 11.481281 9.143646 8.407656 8.940230 41 H 9.922874 9.026760 6.719907 5.935849 6.508854 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119981 2.786665 1.087952 2.150328 3.469308 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549211 4.676605 4.973372 4.270906 2.989840 22 C 4.494095 5.664225 6.081249 5.487407 4.281288 23 C 6.429543 7.627071 8.221851 7.786366 6.640501 24 C 6.543479 7.632166 7.996583 7.391345 6.289059 25 C 7.848122 8.849354 9.095743 8.427547 7.403948 26 C 8.959173 9.998074 10.338837 9.741057 8.707611 27 C 10.183661 11.160552 11.411619 10.768251 9.791996 28 C 10.425179 11.300925 11.382510 10.643295 9.750259 29 C 9.494060 10.304618 10.271434 9.460025 8.610634 30 C 8.171568 9.038190 9.071775 8.280081 7.361721 31 C 11.783903 12.612354 12.633545 11.873584 11.033584 32 H 4.727994 4.846753 5.039878 5.007652 4.812177 33 H 4.037106 5.143727 6.065543 6.028655 5.070151 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854803 4.842465 3.900620 2.686817 37 H 7.285808 8.490914 9.164017 8.798390 7.666070 38 H 8.994980 10.102172 10.580256 10.072924 8.995725 39 H 11.058400 12.059928 12.371567 11.771311 10.783247 40 H 9.913315 10.626442 10.454252 9.577043 8.820387 41 H 7.513255 8.310544 8.230673 7.364839 6.487232 42 H 4.061061 5.005065 5.089437 4.185910 2.943429 43 H 4.396166 5.619776 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516043 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397114 27 C 7.201067 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204135 4.250743 2.783362 29 C 6.455531 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157186 3.788730 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502426 7.732755 9.810359 9.939827 11.272997 33 H 4.633323 5.291253 6.670194 7.267150 8.716170 34 H 3.878536 4.599706 6.240151 6.583240 7.950686 35 H 6.010103 7.079280 9.170712 8.914657 9.955232 36 H 1.080695 2.083324 4.442310 3.854860 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184176 4.827421 2.704207 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178775 5.902657 4.610815 3.394535 41 H 4.465575 3.770902 4.061395 2.659498 2.142540 42 H 2.684594 3.865844 6.051867 5.870063 7.065279 43 H 2.813234 3.526814 5.232930 5.433380 6.755116 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425283 13.664631 13.857842 12.840623 11.518284 33 H 9.578633 10.929126 11.474801 10.773128 9.402136 34 H 8.946401 10.225489 10.606856 9.789133 8.447535 35 H 11.194599 12.223434 12.142983 11.015379 9.868598 36 H 6.234872 7.305222 7.293867 6.206411 4.909555 37 H 2.874554 4.204853 5.250213 5.291668 4.305961 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864509 3.385328 2.139530 1.079662 42 H 8.260644 9.410572 9.524243 8.513315 7.227985 43 H 7.753521 9.007546 9.373737 8.572759 7.247293 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894420 4.154526 0.000000 34 H 11.991989 5.008647 3.572861 0.000000 35 H 13.351953 5.625603 7.021256 4.248734 0.000000 36 H 8.610157 6.653141 5.401911 4.511809 5.828156 37 H 6.580269 10.666582 7.292620 6.987971 10.097978 38 H 4.566925 12.444681 9.315157 8.853424 11.462999 39 H 2.665387 14.558781 11.651946 11.032070 13.184528 40 H 2.667073 13.164992 11.392960 10.308038 11.141453 41 H 4.583014 10.754254 8.960358 7.902971 9.013936 42 H 10.847422 4.578903 3.826683 4.525828 6.122990 43 H 10.749829 5.144613 2.779311 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585777 2.201811 0.000000 39 H 8.302168 4.645019 2.446184 0.000000 40 H 6.530822 6.313307 4.946017 4.292149 0.000000 41 H 4.103905 4.788131 4.288538 4.944315 2.472272 42 H 2.671266 7.020528 8.426187 10.337865 8.855479 43 H 3.372047 6.051956 7.701611 9.822232 9.108624 41 42 43 41 H 0.000000 42 H 6.496046 0.000000 43 H 6.740288 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355789 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0824213510 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0472295927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000057 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3006. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 933 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2659 2475. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001056 -0.000000321 -0.000000573 2 9 -0.000001801 0.000002731 0.000000708 3 9 0.000000922 0.000000048 0.000000369 4 8 -0.000001605 0.000000075 -0.000000559 5 1 -0.000001690 0.000000649 -0.000000362 6 7 -0.000002474 -0.000000390 -0.000001073 7 7 -0.000000995 -0.000000570 -0.000000690 8 7 -0.000001196 -0.000000642 -0.000000736 9 7 0.000000602 -0.000000268 0.000000190 10 7 0.000003679 -0.000000754 0.000001086 11 6 -0.000001653 -0.000000351 -0.000000839 12 6 -0.000002204 -0.000000604 -0.000001302 13 6 -0.000000656 -0.000000885 -0.000000808 14 6 -0.000000589 -0.000000054 -0.000000426 15 6 -0.000000606 0.000000765 0.000000134 16 6 -0.000001288 0.000001386 0.000000235 17 6 -0.000001128 0.000002024 0.000000558 18 6 -0.000000219 0.000002220 0.000001007 19 6 0.000000377 0.000001151 0.000000850 20 6 0.000000103 0.000000767 0.000000356 21 6 -0.000000000 -0.000000107 -0.000000042 22 6 -0.000000122 -0.000000231 -0.000000100 23 6 -0.000000527 -0.000000297 -0.000000307 24 6 0.000000452 -0.000000413 -0.000000064 25 6 0.000001111 -0.000000502 0.000000227 26 6 0.000000917 -0.000000585 0.000000011 27 6 0.000001571 -0.000000754 0.000000259 28 6 0.000002428 -0.000000579 0.000000700 29 6 0.000002690 -0.000000443 0.000000741 30 6 0.000002013 -0.000000395 0.000000586 31 6 0.000003156 -0.000000682 0.000000921 32 1 -0.000001665 -0.000000207 -0.000000751 33 1 -0.000002548 -0.000000628 -0.000001336 34 1 -0.000001905 0.000001407 -0.000000028 35 1 -0.000000210 0.000002611 0.000001278 36 1 0.000000698 -0.000000164 0.000000170 37 1 -0.000000819 -0.000000409 -0.000000560 38 1 0.000000210 -0.000000625 -0.000000229 39 1 0.000001399 -0.000000774 0.000000164 40 1 0.000003357 -0.000000431 0.000001104 41 1 0.000002168 -0.000000305 0.000000704 42 1 0.000000005 -0.000001084 -0.000000544 43 1 -0.000000898 -0.000001378 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003679 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000034 Search for a local minimum. Step number 173 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 0.00D+00 DEPred=-1.12D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.48755888D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12355 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21053 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10490 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02666 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20632 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00001 0.00001 0.08639 D72 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 -0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08783 -0.00000 0.00000 -0.00006 -0.00006 -3.08788 D80 0.05483 -0.00000 0.00000 -0.00005 -0.00005 0.05477 D81 0.06417 -0.00000 0.00000 -0.00006 -0.00006 0.06411 D82 -3.07636 -0.00000 0.00000 -0.00006 -0.00006 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.067268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233579 5.343779 7.762172 2 9 0 -0.194414 7.364145 1.412228 3 9 0 2.991346 10.101034 4.849271 4 8 0 2.755396 5.899211 5.089573 5 1 0 1.812197 5.708049 5.018232 6 7 0 4.877954 6.224331 1.533469 7 7 0 4.822021 8.232280 2.564650 8 7 0 4.703352 7.230568 3.463961 9 7 0 1.900430 7.716658 8.766761 10 7 0 -0.131175 9.169926 15.925974 11 6 0 4.927759 7.576516 1.427348 12 6 0 4.727057 6.045538 2.830285 13 6 0 4.437393 7.514120 4.849482 14 6 0 2.941740 7.292270 5.172582 15 6 0 2.057497 8.057053 4.146136 16 6 0 1.276719 7.346034 3.235945 17 6 0 0.554443 8.056566 2.294869 18 6 0 0.537344 9.448217 2.270987 19 6 0 1.343640 10.155233 3.146614 20 6 0 2.095431 9.442814 4.036932 21 6 0 2.587095 7.820919 6.500032 22 6 0 2.230953 7.104865 7.620928 23 6 0 1.795343 5.502574 9.373657 24 6 0 1.660194 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084018 26 6 0 1.083388 6.438392 12.146894 27 6 0 0.720671 6.909106 13.394991 28 6 0 0.549305 8.281627 13.593527 29 6 0 0.744370 9.176113 12.536724 30 6 0 1.106511 8.695389 11.293536 31 6 0 0.173845 8.771805 14.881147 32 1 0 5.052065 8.090977 0.489002 33 1 0 4.635073 5.108510 3.351010 34 1 0 1.258577 6.267405 3.203875 35 1 0 -0.148975 9.934289 1.583846 36 1 0 2.595202 8.894972 6.619389 37 1 0 1.646568 4.628499 9.985833 38 1 0 1.216311 5.374983 12.012060 39 1 0 0.571050 6.221919 14.214365 40 1 0 0.611051 10.236051 12.695258 41 1 0 1.258948 9.376329 10.469671 42 1 0 4.715620 8.544814 5.032922 43 1 0 5.023337 6.850337 5.481701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092166 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446618 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438994 4.154134 4.670010 7 N 6.485191 5.219804 3.473198 4.011158 4.631507 8 N 5.304184 5.311833 3.617959 2.865251 3.618371 9 N 2.598219 7.655181 4.714030 4.189964 4.253676 10 N 9.320897 14.625788 11.546014 11.681500 11.607761 11 C 7.236969 5.126596 4.672520 4.576506 5.108067 12 C 5.570763 5.288713 4.851397 3.002206 3.660249 13 C 4.248639 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479169 17 C 6.330095 1.348810 4.079622 4.160378 3.809748 18 C 7.062345 2.369872 3.618818 5.045753 4.812635 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670652 4.151784 2.852438 2.983367 23 C 1.677543 8.414805 6.560970 4.408219 4.360301 24 C 2.557209 8.556296 6.030204 4.879667 4.868672 25 C 3.983338 9.783429 7.036879 6.335878 6.299929 26 C 4.663358 10.850016 8.385139 7.272696 7.202942 27 C 6.038857 12.026265 9.400729 8.610457 8.532529 28 C 6.743325 12.238421 9.259364 9.102745 9.041785 29 C 6.300863 11.310126 8.062339 8.381072 8.348379 30 C 4.997409 10.055091 6.859810 7.001899 6.985816 31 C 8.165395 13.547284 10.504461 10.525737 10.456954 32 H 8.269822 5.376446 5.224829 5.589614 6.057146 33 H 5.028009 5.671923 5.465521 2.679738 3.332823 34 H 4.752029 2.554217 4.517359 2.435547 1.977692 35 H 8.057360 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408502 9.185842 7.625047 5.178569 5.086248 38 H 4.370053 10.876735 8.763096 7.110867 7.027065 39 H 6.720561 12.875766 10.421629 9.388149 9.293727 40 H 7.134582 11.670621 8.200216 9.014036 8.993457 41 H 4.953980 9.391402 5.925816 6.578386 6.593978 42 H 4.884255 6.213842 2.329950 3.293160 4.059226 43 H 3.905510 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204864 1.344026 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349684 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854643 4.635808 12.033011 16 C 4.138301 3.715540 3.436152 5.578200 12.897503 17 C 4.757054 4.279706 4.388906 6.619109 13.693672 18 C 5.456947 4.463541 4.867933 6.859401 13.674173 19 C 5.526808 4.016910 4.465652 6.151644 12.901858 20 C 4.936435 3.326755 3.467504 5.038742 12.098824 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455292 7.935657 6.809331 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273391 10.441016 9.440604 3.704972 4.818494 27 C 12.587598 11.656249 10.704692 4.844015 3.498975 28 C 12.977467 11.827707 10.998588 5.044045 2.586975 29 C 12.119041 10.814820 10.088296 4.204653 3.500519 30 C 10.751224 9.498049 8.739863 2.823617 4.818354 31 C 14.379804 13.175460 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146509 3.226647 2.126159 6.603868 14.047845 34 H 3.986477 4.119160 3.586336 5.784290 13.122798 35 H 6.247907 5.345055 5.864301 7.791804 14.362492 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188634 8.839950 7.658297 3.329761 7.685714 38 H 11.132380 10.508038 9.416616 4.059978 5.615695 39 H 13.392332 12.562969 11.561336 5.803265 3.480441 40 H 12.604995 11.152425 10.535497 4.841790 3.482104 41 H 10.143372 8.746067 8.096183 2.462907 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000194 3.234113 2.078038 4.614616 11.875703 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198132 1.546153 0.000000 15 C 3.982603 3.592242 2.540350 1.555754 0.000000 16 C 4.080961 3.709539 3.552692 2.554554 1.394135 17 C 4.484298 4.662789 4.679486 3.816354 2.384609 18 C 4.846724 5.426300 5.059619 4.341483 2.786105 19 C 4.738309 5.332651 4.409824 3.854222 2.431254 20 C 4.279612 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789602 7.190652 5.612032 4.708107 5.824179 24 C 8.969955 7.610525 5.671271 4.773333 5.745738 25 C 10.326186 9.035971 6.991597 6.140968 7.019842 26 C 11.444789 10.011486 8.103009 7.267985 8.220771 27 C 12.703130 11.331809 9.338404 8.525724 9.415211 28 C 12.949284 11.760148 9.600240 8.809931 9.569654 29 C 11.978218 10.948847 8.688747 7.912515 8.566129 30 C 10.639337 9.578971 7.349558 6.542392 7.238589 31 C 14.318978 13.167671 10.972416 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198781 4.726861 33 H 3.142801 1.075935 2.841031 3.309729 3.996252 34 H 4.281672 3.495589 3.790408 2.785532 2.174619 35 H 5.599716 6.360163 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918288 6.519020 5.651596 6.784240 38 H 11.430562 9.852917 8.139644 7.309690 8.353075 39 H 13.576585 12.120264 10.213688 9.408489 10.341493 40 H 12.356088 11.481272 9.143632 8.407652 8.940231 41 H 9.922858 9.026747 6.719885 5.935844 6.508861 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494086 5.664215 6.081240 5.487400 4.281285 23 C 6.429528 7.627053 8.221835 7.786356 6.640495 24 C 6.543464 7.632148 7.996566 7.391334 6.289052 25 C 7.848105 8.849333 9.095723 8.427533 7.403940 26 C 8.959141 9.998033 10.338798 9.741031 8.707598 27 C 10.183630 11.160511 11.411580 10.768225 9.791982 28 C 10.425161 11.300900 11.382485 10.643278 9.750249 29 C 9.494055 10.304613 10.271429 9.460020 8.610630 30 C 8.171567 9.038190 9.071774 8.280079 7.361719 31 C 11.783883 12.612328 12.633519 11.873566 11.033574 32 H 4.727988 4.846745 5.039868 5.007641 4.812167 33 H 4.037115 5.143735 6.065549 6.028659 5.070154 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285793 8.490896 9.164001 8.798380 7.666064 38 H 8.994937 10.102117 10.580205 10.072892 8.995708 39 H 11.058360 12.059875 12.371516 11.771278 10.783230 40 H 9.913321 10.626450 10.454259 9.577047 8.820386 41 H 7.513269 8.310565 8.230692 7.364851 6.487237 42 H 4.061064 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633327 5.291260 6.670205 7.267161 8.716181 34 H 3.878533 4.599697 6.240135 6.583225 7.950669 35 H 6.010099 7.079269 9.170694 8.914636 9.955207 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178772 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051877 5.870074 7.065290 43 H 2.813237 3.526823 5.232946 5.433396 6.755133 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664638 13.857841 12.840614 11.518275 33 H 9.578655 10.929146 11.474812 10.773129 9.402136 34 H 8.946368 10.225456 10.606838 9.789130 8.447534 35 H 11.194552 12.223386 12.142953 11.015372 9.868596 36 H 6.234876 7.305225 7.293866 6.206406 4.909551 37 H 2.874555 4.204855 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260673 9.410598 9.524253 8.513308 7.227975 43 H 7.753560 9.007582 9.373754 8.572756 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894431 4.154526 0.000000 34 H 11.991970 5.008643 3.572871 0.000000 35 H 13.351921 5.625593 7.021263 4.248734 0.000000 36 H 8.610156 6.653136 5.401913 4.511807 5.828154 37 H 6.580273 10.666582 7.292630 6.987954 10.097959 38 H 4.566924 12.444698 9.315188 8.853379 11.462937 39 H 2.665387 14.558794 11.651972 11.032028 13.184466 40 H 2.667073 13.164978 11.392954 10.308045 11.141462 41 H 4.583015 10.754237 8.960348 7.902987 9.013958 42 H 10.847433 4.578905 3.826682 4.525831 6.122993 43 H 10.749846 5.144615 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530814 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426231 10.337901 8.855460 43 H 3.372047 6.051970 7.701669 9.822280 9.108607 41 42 43 41 H 0.000000 42 H 6.496017 0.000000 43 H 6.740259 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828059394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476141755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3099 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2467. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1690 218. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001099 -0.000000188 -0.000000551 2 9 -0.000001811 0.000002701 0.000000645 3 9 0.000000842 -0.000000067 0.000000319 4 8 -0.000001497 0.000000078 -0.000000598 5 1 -0.000001740 0.000000668 -0.000000312 6 7 -0.000002440 -0.000000316 -0.000001222 7 7 -0.000000893 -0.000000545 -0.000000628 8 7 -0.000001320 -0.000000766 -0.000000976 9 7 0.000000663 -0.000000252 0.000000093 10 7 0.000003715 -0.000000762 0.000001059 11 6 -0.000001710 -0.000000371 -0.000000859 12 6 -0.000002139 -0.000000540 -0.000001001 13 6 -0.000000698 -0.000000876 -0.000000632 14 6 -0.000000780 -0.000000091 -0.000000283 15 6 -0.000000526 0.000000699 0.000000160 16 6 -0.000001279 0.000001390 0.000000154 17 6 -0.000001114 0.000002141 0.000000645 18 6 -0.000000311 0.000002028 0.000000943 19 6 0.000000376 0.000001286 0.000000849 20 6 0.000000289 0.000000834 0.000000487 21 6 0.000000045 -0.000000170 -0.000000152 22 6 -0.000000047 -0.000000250 -0.000000125 23 6 -0.000000483 -0.000000394 -0.000000407 24 6 0.000000395 -0.000000380 0.000000038 25 6 0.000001122 -0.000000420 0.000000178 26 6 0.000000909 -0.000000591 0.000000083 27 6 0.000001577 -0.000000615 0.000000286 28 6 0.000002478 -0.000000650 0.000000609 29 6 0.000002650 -0.000000499 0.000000849 30 6 0.000001990 -0.000000425 0.000000572 31 6 0.000003110 -0.000000684 0.000000901 32 1 -0.000001653 -0.000000214 -0.000000772 33 1 -0.000002587 -0.000000650 -0.000001341 34 1 -0.000001935 0.000001417 -0.000000039 35 1 -0.000000230 0.000002654 0.000001251 36 1 0.000000683 -0.000000162 0.000000192 37 1 -0.000000841 -0.000000420 -0.000000534 38 1 0.000000245 -0.000000648 -0.000000239 39 1 0.000001416 -0.000000776 0.000000168 40 1 0.000003343 -0.000000437 0.000001097 41 1 0.000002148 -0.000000293 0.000000696 42 1 -0.000000005 -0.000001065 -0.000000554 43 1 -0.000000857 -0.000001375 -0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003715 RMS 0.000001150 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 0.000000022 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= 4.77D-11 DEPred=-1.07D-11 R=-4.47D+00 Trust test=-4.47D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.42761055D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 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1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75916 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 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0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08788 0.00000 0.00000 0.00004 0.00004 -3.08784 D80 0.05477 0.00000 0.00000 0.00004 0.00004 0.05481 D81 0.06411 0.00000 0.00000 0.00004 0.00004 0.06415 D82 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-0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-4.690827D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233564 5.343779 7.762169 2 9 0 -0.194405 7.364164 1.412212 3 9 0 2.991351 10.101033 4.849274 4 8 0 2.755380 5.899210 5.089570 5 1 0 1.812180 5.708053 5.018229 6 7 0 4.877957 6.224324 1.533475 7 7 0 4.822032 8.232272 2.564657 8 7 0 4.703350 7.230559 3.463967 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131160 9.169924 15.925980 11 6 0 4.927772 7.576508 1.427355 12 6 0 4.727050 6.045530 2.830289 13 6 0 4.437386 7.514112 4.849487 14 6 0 2.941731 7.292269 5.172580 15 6 0 2.057496 8.057057 4.146131 16 6 0 1.276719 7.346043 3.235935 17 6 0 0.554451 8.056579 2.294858 18 6 0 0.537358 9.448230 2.270978 19 6 0 1.343653 10.155242 3.146609 20 6 0 2.095437 9.442818 4.036930 21 6 0 2.587086 7.820918 6.500030 22 6 0 2.230943 7.104865 7.620927 23 6 0 1.795332 5.502574 9.373656 24 6 0 1.660188 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083431 6.438394 12.146905 27 6 0 0.720718 6.909108 13.395004 28 6 0 0.549312 8.281625 13.593530 29 6 0 0.744332 9.176109 12.536717 30 6 0 1.106470 8.695385 11.293527 31 6 0 0.173856 8.771803 14.881152 32 1 0 5.052088 8.090969 0.489011 33 1 0 4.635055 5.108502 3.351013 34 1 0 1.258573 6.267414 3.203865 35 1 0 -0.148956 9.934307 1.583834 36 1 0 2.595195 8.894971 6.619388 37 1 0 1.646551 4.628499 9.985832 38 1 0 1.216388 5.374989 12.012079 39 1 0 0.571131 6.221924 14.214386 40 1 0 0.610982 10.236044 12.695244 41 1 0 1.258874 9.376323 10.469654 42 1 0 4.715617 8.544804 5.032928 43 1 0 5.023325 6.850326 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799904 4.446622 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154135 4.670015 7 N 6.485190 5.219807 3.473203 4.011161 4.631512 8 N 5.304180 5.311831 3.617960 2.865251 3.618373 9 N 2.598219 7.655191 4.714029 4.189964 4.253677 10 N 9.320896 14.625807 11.546014 11.681501 11.607762 11 C 7.236968 5.126599 4.672524 4.576509 5.108074 12 C 5.570760 5.288710 4.851397 3.002206 3.660251 13 C 4.248634 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479173 17 C 6.330102 1.348810 4.079622 4.160378 3.809752 18 C 7.062352 2.369871 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694515 22 C 1.766743 6.670659 4.151783 2.852439 2.983367 23 C 1.677543 8.414818 6.560969 4.408220 4.360303 24 C 2.557208 8.556310 6.030203 4.879667 4.868673 25 C 3.983338 9.783444 7.036878 6.335879 6.299930 26 C 4.663357 10.850049 8.385135 7.272697 7.202950 27 C 6.038856 12.026297 9.400726 8.610457 8.532536 28 C 6.743324 12.238438 9.259363 9.102746 9.041786 29 C 6.300862 11.310128 8.062342 8.381073 8.348375 30 C 4.997409 10.055090 6.859812 7.001899 6.985810 31 C 8.165394 13.547303 10.504461 10.525737 10.456955 32 H 8.269823 5.376452 5.224834 5.589617 6.057154 33 H 5.028003 5.671917 5.465521 2.679735 3.332822 34 H 4.752036 2.554217 4.517358 2.435547 1.977697 35 H 8.057367 2.576268 4.533478 6.083367 5.788121 36 H 3.748025 6.102452 2.178263 3.367578 3.651474 37 H 2.408502 9.185855 7.625046 5.178570 5.086250 38 H 4.370052 10.876780 8.763090 7.110868 7.027078 39 H 6.720560 12.875808 10.421625 9.388150 9.293738 40 H 7.134581 11.670611 8.200221 9.014036 8.993449 41 H 4.953979 9.391383 5.925821 6.578386 6.593966 42 H 4.884251 6.213840 2.329950 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671428 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033018 16 C 4.138301 3.715543 3.436151 5.578207 12.897515 17 C 4.757054 4.279709 4.388905 6.619118 13.693688 18 C 5.456948 4.463545 4.867933 6.859408 13.674189 19 C 5.526809 4.016915 4.465652 6.151649 12.901869 20 C 4.936437 3.326760 3.467504 5.038746 12.098831 21 C 5.697708 4.544377 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354731 2.431135 5.370336 26 C 11.273383 10.441006 9.440591 3.704971 4.818494 27 C 12.587590 11.656241 10.704680 4.844014 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119044 10.814825 10.088299 4.204654 3.500518 30 C 10.751227 9.498055 8.739867 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603864 14.047838 34 H 3.986477 4.119162 3.586334 5.784297 13.122810 35 H 6.247908 5.345059 5.864300 7.791813 14.362511 36 H 6.181413 4.673202 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658293 3.329761 7.685711 38 H 11.132367 10.508021 9.416595 4.059976 5.615696 39 H 13.392321 12.562955 11.561319 5.803264 3.480441 40 H 12.605001 11.152436 10.535506 4.841791 3.482103 41 H 10.143380 8.746081 8.096195 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614609 11.875692 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080964 3.709537 3.552691 2.554555 1.394135 17 C 4.484302 4.662787 4.679486 3.816355 2.384609 18 C 4.846729 5.426299 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190648 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444781 10.011475 8.102993 7.267984 8.220782 27 C 12.703123 11.331798 9.338389 8.525723 9.415222 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978222 10.948849 8.688750 7.912517 8.566131 30 C 10.639342 9.578973 7.349562 6.542393 7.238590 31 C 14.318977 13.167666 10.972410 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198784 4.726866 33 H 3.142801 1.075935 2.841031 3.309727 3.996248 34 H 4.281675 3.495586 3.790407 2.785532 2.174619 35 H 5.599720 6.360162 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519015 5.651597 6.784245 38 H 11.430549 9.852900 8.139619 7.309686 8.353088 39 H 13.576575 12.120249 10.213668 9.408487 10.341506 40 H 12.356096 11.481278 9.143641 8.407655 8.940230 41 H 9.922869 9.026756 6.719900 5.935847 6.508856 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398479 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989840 22 C 4.494092 5.664221 6.081245 5.487404 4.281287 23 C 6.429537 7.627064 8.221845 7.786362 6.640499 24 C 6.543473 7.632158 7.996576 7.391340 6.289056 25 C 7.848116 8.849345 9.095735 8.427541 7.403945 26 C 8.959161 9.998059 10.338822 9.741047 8.707606 27 C 10.183650 11.160536 11.411604 10.768241 9.791990 28 C 10.425172 11.300915 11.382500 10.643288 9.750255 29 C 9.494057 10.304615 10.271430 9.460022 8.610632 30 C 8.171567 9.038189 9.071773 8.280079 7.361720 31 C 11.783895 12.612343 12.633534 11.873577 11.033580 32 H 4.727993 4.846752 5.039876 5.007648 4.812173 33 H 4.037110 5.143730 6.065545 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686816 37 H 7.285803 8.490907 9.164010 8.798386 7.666068 38 H 8.994965 10.102152 10.580237 10.072912 8.995719 39 H 11.058385 12.059909 12.371548 11.771298 10.783241 40 H 9.913316 10.626443 10.454252 9.577043 8.820386 41 H 7.513258 8.310550 8.230677 7.364841 6.487234 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272998 33 H 4.633324 5.291256 6.670199 7.267155 8.716175 34 H 3.878535 4.599703 6.240145 6.583234 7.950680 35 H 6.010101 7.079276 9.170705 8.914648 9.955221 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184178 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870067 7.065284 43 H 2.813235 3.526818 5.232937 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425287 13.664634 13.857842 12.840620 11.518281 33 H 9.578642 10.929134 11.474806 10.773129 9.402137 34 H 8.946389 10.225477 10.606849 9.789131 8.447533 35 H 11.194581 12.223415 12.142970 11.015374 9.868595 36 H 6.234873 7.305223 7.293867 6.206409 4.909554 37 H 2.874555 4.204854 5.250214 5.291669 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260654 9.410581 9.524247 8.513313 7.227982 43 H 7.753535 9.007560 9.373744 8.572759 7.247292 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008647 3.572865 0.000000 35 H 13.351939 5.625601 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828154 37 H 6.580270 10.666583 7.292625 6.987964 10.097970 38 H 4.566925 12.444687 9.315169 8.853408 11.462976 39 H 2.665387 14.558786 11.651956 11.032055 13.184504 40 H 2.667073 13.164987 11.392959 10.308039 11.141453 41 H 4.583015 10.754248 8.960355 7.902975 9.013941 42 H 10.847426 4.578904 3.826683 4.525829 6.122992 43 H 10.749836 5.144614 2.779311 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530819 6.313309 4.946017 4.292149 0.000000 41 H 4.103901 4.788132 4.288538 4.944314 2.472272 42 H 2.671266 7.020532 8.426202 10.337878 8.855473 43 H 3.372047 6.051962 7.701632 9.822250 9.108619 41 42 43 41 H 0.000000 42 H 6.496037 0.000000 43 H 6.740279 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825355290 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473437696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2153 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3314 2647. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001076 -0.000000269 -0.000000537 2 9 -0.000001820 0.000002706 0.000000669 3 9 0.000000911 0.000000036 0.000000370 4 8 -0.000001618 0.000000084 -0.000000568 5 1 -0.000001673 0.000000650 -0.000000353 6 7 -0.000002468 -0.000000373 -0.000001105 7 7 -0.000000973 -0.000000569 -0.000000685 8 7 -0.000001225 -0.000000667 -0.000000788 9 7 0.000000627 -0.000000303 0.000000132 10 7 0.000003685 -0.000000756 0.000001079 11 6 -0.000001661 -0.000000358 -0.000000831 12 6 -0.000002189 -0.000000592 -0.000001243 13 6 -0.000000659 -0.000000868 -0.000000748 14 6 -0.000000667 -0.000000045 -0.000000348 15 6 -0.000000574 0.000000717 0.000000154 16 6 -0.000001250 0.000001397 0.000000257 17 6 -0.000001135 0.000001991 0.000000576 18 6 -0.000000303 0.000002103 0.000000924 19 6 0.000000409 0.000001458 0.000000877 20 6 0.000000171 0.000000635 0.000000415 21 6 -0.000000014 -0.000000142 0.000000002 22 6 -0.000000082 -0.000000185 -0.000000164 23 6 -0.000000501 -0.000000341 -0.000000376 24 6 0.000000443 -0.000000356 -0.000000067 25 6 0.000001109 -0.000000481 0.000000226 26 6 0.000000911 -0.000000590 0.000000032 27 6 0.000001566 -0.000000707 0.000000278 28 6 0.000002440 -0.000000595 0.000000681 29 6 0.000002680 -0.000000462 0.000000779 30 6 0.000002009 -0.000000397 0.000000589 31 6 0.000003155 -0.000000693 0.000000891 32 1 -0.000001662 -0.000000209 -0.000000756 33 1 -0.000002556 -0.000000629 -0.000001339 34 1 -0.000001912 0.000001421 -0.000000032 35 1 -0.000000222 0.000002633 0.000001260 36 1 0.000000699 -0.000000214 0.000000166 37 1 -0.000000826 -0.000000415 -0.000000549 38 1 0.000000222 -0.000000631 -0.000000229 39 1 0.000001405 -0.000000771 0.000000161 40 1 0.000003353 -0.000000439 0.000001102 41 1 0.000002161 -0.000000304 0.000000702 42 1 0.000000002 -0.000001098 -0.000000554 43 1 -0.000000891 -0.000001372 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000017 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= -3.05D-11 DEPred=-4.69D-12 R= 6.50D+00 Trust test= 6.50D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.18506903D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-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 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 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0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94531 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00000 -0.00000 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00003 -0.00003 -3.08788 D80 0.05481 -0.00000 0.00000 -0.00003 -0.00003 0.05478 D81 0.06415 -0.00000 0.00000 -0.00003 -0.00003 0.06412 D82 -3.07638 -0.00000 0.00000 -0.00003 -0.00003 -3.07641 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-3.294338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233577 5.343779 7.762171 2 9 0 -0.194412 7.364148 1.412225 3 9 0 2.991346 10.101034 4.849272 4 8 0 2.755393 5.899211 5.089572 5 1 0 1.812194 5.708050 5.018232 6 7 0 4.877955 6.224330 1.533471 7 7 0 4.822023 8.232279 2.564651 8 7 0 4.703352 7.230567 3.463962 9 7 0 1.900429 7.716658 8.766761 10 7 0 -0.131173 9.169926 15.925975 11 6 0 4.927762 7.576515 1.427349 12 6 0 4.727056 6.045537 2.830286 13 6 0 4.437392 7.514119 4.849483 14 6 0 2.941738 7.292270 5.172581 15 6 0 2.057497 8.057054 4.146135 16 6 0 1.276719 7.346035 3.235943 17 6 0 0.554445 8.056568 2.294867 18 6 0 0.537346 9.448219 2.270986 19 6 0 1.343642 10.155234 3.146613 20 6 0 2.095432 9.442815 4.036932 21 6 0 2.587093 7.820919 6.500032 22 6 0 2.230951 7.104865 7.620928 23 6 0 1.795342 5.502574 9.373657 24 6 0 1.660193 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083395 6.438392 12.146896 27 6 0 0.720679 6.909106 13.394993 28 6 0 0.549307 8.281626 13.593527 29 6 0 0.744364 9.176112 12.536723 30 6 0 1.106505 8.695388 11.293535 31 6 0 0.173847 8.771804 14.881148 32 1 0 5.052069 8.090976 0.489004 33 1 0 4.635070 5.108509 3.351011 34 1 0 1.258577 6.267406 3.203873 35 1 0 -0.148972 9.934291 1.583844 36 1 0 2.595201 8.894972 6.619389 37 1 0 1.646565 4.628499 9.985833 38 1 0 1.216323 5.374984 12.012063 39 1 0 0.571063 6.221920 14.214369 40 1 0 0.611040 10.236050 12.695256 41 1 0 1.258937 9.376328 10.469669 42 1 0 4.715619 8.544812 5.032923 43 1 0 5.023335 6.850336 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154135 4.670011 7 N 6.485191 5.219805 3.473199 4.011159 4.631508 8 N 5.304183 5.311833 3.617959 2.865251 3.618371 9 N 2.598219 7.655183 4.714030 4.189964 4.253676 10 N 9.320897 14.625791 11.546014 11.681501 11.607761 11 C 7.236968 5.126597 4.672521 4.576507 5.108069 12 C 5.570762 5.288712 4.851397 3.002206 3.660250 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479170 17 C 6.330096 1.348810 4.079622 4.160378 3.809749 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670653 4.151784 2.852438 2.983367 23 C 1.677543 8.414807 6.560969 4.408220 4.360302 24 C 2.557209 8.556299 6.030204 4.879667 4.868672 25 C 3.983338 9.783432 7.036879 6.335878 6.299929 26 C 4.663357 10.850022 8.385138 7.272696 7.202943 27 C 6.038857 12.026271 9.400728 8.610457 8.532530 28 C 6.743324 12.238424 9.259364 9.102745 9.041785 29 C 6.300863 11.310127 8.062340 8.381073 8.348379 30 C 4.997409 10.055092 6.859810 7.001899 6.985815 31 C 8.165395 13.547288 10.504461 10.525737 10.456954 32 H 8.269822 5.376447 5.224830 5.589615 6.057148 33 H 5.028008 5.671922 5.465521 2.679737 3.332823 34 H 4.752030 2.554217 4.517359 2.435547 1.977693 35 H 8.057361 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185844 7.625047 5.178569 5.086248 38 H 4.370053 10.876742 8.763095 7.110867 7.027067 39 H 6.720560 12.875773 10.421629 9.388149 9.293729 40 H 7.134582 11.670620 8.200217 9.014036 8.993456 41 H 4.953980 9.391400 5.925816 6.578386 6.593976 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521342 14.280697 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033012 16 C 4.138301 3.715541 3.436152 5.578201 12.897505 17 C 4.757054 4.279706 4.388906 6.619111 13.693675 18 C 5.456947 4.463542 4.867933 6.859402 13.674176 19 C 5.526808 4.016911 4.465652 6.151645 12.901860 20 C 4.936436 3.326756 3.467504 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265278 9.271428 8.354735 2.431134 5.370337 26 C 11.273389 10.441014 9.440602 3.704972 4.818494 27 C 12.587596 11.656248 10.704690 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119041 10.814820 10.088296 4.204653 3.500518 30 C 10.751224 9.498050 8.739863 2.823617 4.818354 31 C 14.379804 13.175459 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047843 34 H 3.986477 4.119160 3.586335 5.784291 13.122800 35 H 6.247908 5.345056 5.864301 7.791806 14.362496 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685714 38 H 11.132378 10.508035 9.416612 4.059978 5.615695 39 H 13.392330 12.562966 11.561333 5.803265 3.480441 40 H 12.604996 11.152427 10.535498 4.841790 3.482104 41 H 10.143373 8.746069 8.096185 2.462907 5.634384 42 H 4.202042 2.490254 2.046712 4.748967 11.939042 43 H 4.000194 3.234112 2.078038 4.614614 11.875700 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709539 3.552692 2.554554 1.394135 17 C 4.484299 4.662789 4.679486 3.816354 2.384609 18 C 4.846725 5.426300 5.059619 4.341483 2.786105 19 C 4.738310 5.332651 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190651 5.612031 4.708107 5.824180 24 C 8.969955 7.610524 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991595 6.140968 7.019843 26 C 11.444787 10.011484 8.103006 7.267985 8.220773 27 C 12.703129 11.331807 9.338401 8.525724 9.415213 28 C 12.949284 11.760147 9.600239 8.809931 9.569655 29 C 11.978218 10.948848 8.688747 7.912515 8.566130 30 C 10.639337 9.578971 7.349558 6.542392 7.238590 31 C 14.318978 13.167670 10.972415 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495589 3.790407 2.785532 2.174619 35 H 5.599717 6.360163 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918287 6.519019 5.651596 6.784241 38 H 11.430559 9.852914 8.139640 7.309689 8.353077 39 H 13.576584 12.120261 10.213685 9.408489 10.341496 40 H 12.356089 11.481273 9.143633 8.407653 8.940231 41 H 9.922860 9.026749 6.719887 5.935845 6.508860 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676602 4.973369 4.270904 2.989839 22 C 4.494087 5.664216 6.081241 5.487401 4.281285 23 C 6.429530 7.627055 8.221837 7.786357 6.640496 24 C 6.543465 7.632150 7.996568 7.391335 6.289053 25 C 7.848108 8.849335 9.095725 8.427535 7.403941 26 C 8.959145 9.998037 10.338802 9.741033 8.707599 27 C 10.183633 11.160515 11.411584 10.768228 9.791983 28 C 10.425163 11.300903 11.382488 10.643280 9.750250 29 C 9.494056 10.304614 10.271430 9.460020 8.610631 30 C 8.171567 9.038190 9.071774 8.280080 7.361719 31 C 11.783885 12.612331 12.633522 11.873568 11.033575 32 H 4.727989 4.846747 5.039870 5.007643 4.812169 33 H 4.037114 5.143734 6.065549 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285795 8.490898 9.164002 8.798381 7.666064 38 H 8.994942 10.102122 10.580210 10.072895 8.995710 39 H 11.058364 12.059881 12.371521 11.771281 10.783232 40 H 9.913320 10.626450 10.454259 9.577046 8.820386 41 H 7.513268 8.310563 8.230690 7.364850 6.487237 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092594 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670203 7.267159 8.716180 34 H 3.878533 4.599698 6.240137 6.583227 7.950671 35 H 6.010100 7.079271 9.170696 8.914639 9.955210 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870072 7.065289 43 H 2.813236 3.526822 5.232944 5.433394 6.755131 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425291 13.664638 13.857841 12.840615 11.518276 33 H 9.578652 10.929144 11.474811 10.773129 9.402136 34 H 8.946372 10.225460 10.606840 9.789130 8.447535 35 H 11.194557 12.223391 12.142957 11.015373 9.868597 36 H 6.234876 7.305225 7.293866 6.206407 4.909551 37 H 2.874555 4.204855 5.250217 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260670 9.410595 9.524252 8.513308 7.227976 43 H 7.753555 9.007578 9.373752 8.572755 7.247287 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991972 5.008644 3.572870 0.000000 35 H 13.351924 5.625595 7.021262 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292629 6.987956 10.097961 38 H 4.566924 12.444696 9.315185 8.853384 11.462943 39 H 2.665387 14.558792 11.651969 11.032033 13.184472 40 H 2.667073 13.164979 11.392955 10.308045 11.141461 41 H 4.583015 10.754239 8.960349 7.902985 9.013956 42 H 10.847431 4.578904 3.826683 4.525830 6.122993 43 H 10.749844 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585784 2.201807 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530815 6.313312 4.946017 4.292149 0.000000 41 H 4.103896 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426226 10.337897 8.855461 43 H 3.372047 6.051968 7.701663 9.822275 9.108609 41 42 43 41 H 0.000000 42 H 6.496020 0.000000 43 H 6.740262 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827585429 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475667800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3191 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2813 1299. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 3 cycles NFock= 3 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 -0.000001070 -0.000000209 -0.000000651 2 9 -0.000001817 0.000002706 0.000000654 3 9 0.000000756 -0.000000136 0.000000232 4 8 -0.000001527 0.000000061 -0.000000591 5 1 -0.000001715 0.000000677 -0.000000316 6 7 -0.000002446 -0.000000339 -0.000001198 7 7 -0.000000912 -0.000000553 -0.000000668 8 7 -0.000001295 -0.000000724 -0.000000923 9 7 0.000000653 -0.000000181 0.000000096 10 7 0.000003722 -0.000000777 0.000001021 11 6 -0.000001693 -0.000000340 -0.000000834 12 6 -0.000002155 -0.000000582 -0.000001065 13 6 -0.000000690 -0.000000868 -0.000000662 14 6 -0.000000730 -0.000000134 -0.000000312 15 6 -0.000000583 0.000000917 0.000000102 16 6 -0.000001291 0.000001352 0.000000183 17 6 -0.000001114 0.000002145 0.000000609 18 6 -0.000000215 0.000002241 0.000001023 19 6 0.000000423 0.000000841 0.000000920 20 6 0.000000276 0.000001034 0.000000464 21 6 0.000000056 -0.000000123 -0.000000178 22 6 -0.000000059 -0.000000295 -0.000000141 23 6 -0.000000508 -0.000000383 -0.000000325 24 6 0.000000379 -0.000000421 0.000000141 25 6 0.000001116 -0.000000424 0.000000200 26 6 0.000000926 -0.000000573 0.000000032 27 6 0.000001607 -0.000000778 0.000000256 28 6 0.000002495 -0.000000660 0.000000534 29 6 0.000002666 -0.000000412 0.000000718 30 6 0.000001993 -0.000000458 0.000000556 31 6 0.000003046 -0.000000589 0.000001154 32 1 -0.000001653 -0.000000217 -0.000000766 33 1 -0.000002584 -0.000000646 -0.000001339 34 1 -0.000001929 0.000001395 -0.000000043 35 1 -0.000000232 0.000002633 0.000001254 36 1 0.000000687 -0.000000145 0.000000188 37 1 -0.000000846 -0.000000453 -0.000000514 38 1 0.000000254 -0.000000644 -0.000000228 39 1 0.000001423 -0.000000775 0.000000198 40 1 0.000003324 -0.000000421 0.000001114 41 1 0.000002133 -0.000000292 0.000000698 42 1 -0.000000007 -0.000001069 -0.000000552 43 1 -0.000000863 -0.000001382 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003722 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000054 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= 9.09D-13 DEPred=-3.29D-12 R=-2.76D-01 Trust test=-2.76D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.49418915D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01403 A46 1.96818 -0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 -0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 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0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75916 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44103 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93117 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08116 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21053 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10490 D46 -3.02667 0.00000 0.00000 0.00001 0.00001 -3.02666 D47 -1.94531 0.00000 0.00000 0.00001 0.00001 -1.94530 D48 1.20631 0.00000 0.00000 0.00001 0.00001 1.20632 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24379 D50 -0.88778 0.00000 0.00000 0.00001 0.00001 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00001 -0.00001 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D79 -3.08788 0.00000 0.00000 0.00008 0.00008 -3.08779 D80 0.05478 0.00000 0.00000 0.00008 0.00008 0.05486 D81 0.06412 0.00000 0.00000 0.00009 0.00009 0.06421 D82 -3.07641 0.00000 0.00000 0.00008 0.00008 -3.07633 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.222993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233545 5.343778 7.762166 2 9 0 -0.194395 7.364189 1.412195 3 9 0 2.991361 10.101032 4.849278 4 8 0 2.755361 5.899210 5.089566 5 1 0 1.812159 5.708060 5.018226 6 7 0 4.877956 6.224313 1.533480 7 7 0 4.822044 8.232260 2.564665 8 7 0 4.703347 7.230547 3.463972 9 7 0 1.900417 7.716658 8.766761 10 7 0 -0.131146 9.169921 15.925987 11 6 0 4.927784 7.576497 1.427362 12 6 0 4.727039 6.045518 2.830294 13 6 0 4.437379 7.514100 4.849492 14 6 0 2.941721 7.292267 5.172579 15 6 0 2.057497 8.057063 4.146127 16 6 0 1.276719 7.346055 3.235926 17 6 0 0.554461 8.056598 2.294846 18 6 0 0.537377 9.448249 2.270968 19 6 0 1.343673 10.155253 3.146605 20 6 0 2.095448 9.442824 4.036929 21 6 0 2.587076 7.820917 6.500029 22 6 0 2.230931 7.104864 7.620925 23 6 0 1.795318 5.502574 9.373654 24 6 0 1.660182 6.847936 9.749143 25 6 0 1.278785 7.323852 11.084020 26 6 0 1.083488 6.438398 12.146920 27 6 0 0.720779 6.909111 13.395021 28 6 0 0.549318 8.281623 13.593534 29 6 0 0.744280 9.176103 12.536706 30 6 0 1.106414 8.695380 11.293515 31 6 0 0.173866 8.771800 14.881158 32 1 0 5.052110 8.090958 0.489020 33 1 0 4.635033 5.108491 3.351015 34 1 0 1.258566 6.267427 3.203854 35 1 0 -0.148929 9.934332 1.583821 36 1 0 2.595190 8.894970 6.619388 37 1 0 1.646531 4.628500 9.985830 38 1 0 1.216492 5.374997 12.012105 39 1 0 0.571239 6.221930 14.214415 40 1 0 0.610886 10.236034 12.695223 41 1 0 1.258773 9.376315 10.469631 42 1 0 4.715616 8.544791 5.032934 43 1 0 5.023311 6.850310 5.481715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092185 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799906 4.446626 4.551622 0.965017 0.000000 6 N 6.823839 5.200266 5.438998 4.154136 4.670019 7 N 6.485188 5.219808 3.473206 4.011162 4.631517 8 N 5.304176 5.311829 3.617962 2.865251 3.618375 9 N 2.598219 7.655202 4.714029 4.189965 4.253677 10 N 9.320896 14.625828 11.546016 11.681502 11.607763 11 C 7.236967 5.126599 4.672528 4.576510 5.108079 12 C 5.570756 5.288706 4.851398 3.002205 3.660253 13 C 4.248630 5.769820 2.963643 2.344076 3.190930 14 C 3.317240 4.897029 2.827746 1.407917 1.951780 15 C 4.524228 3.609083 2.354640 2.456302 2.517650 16 C 5.040980 2.343182 3.623920 2.777719 2.479177 17 C 6.330111 1.348810 4.079622 4.160378 3.809756 18 C 7.062359 2.369871 3.618818 5.045753 4.812641 19 C 6.726482 3.628205 2.370003 4.886907 4.847677 20 C 5.540635 4.056271 1.376884 3.755094 3.871907 21 C 2.802533 5.816463 2.843826 2.389704 2.694514 22 C 1.766743 6.670667 4.151783 2.852439 2.983367 23 C 1.677544 8.414832 6.560969 4.408221 4.360305 24 C 2.557208 8.556324 6.030202 4.879668 4.868675 25 C 3.983337 9.783461 7.036878 6.335879 6.299932 26 C 4.663357 10.850088 8.385133 7.272698 7.202961 27 C 6.038856 12.026336 9.400724 8.610459 8.532545 28 C 6.743323 12.238457 9.259365 9.102746 9.041787 29 C 6.300862 11.310124 8.062346 8.381072 8.348368 30 C 4.997408 10.055082 6.859816 7.001898 6.985801 31 C 8.165394 13.547323 10.504463 10.525738 10.456957 32 H 8.269822 5.376454 5.224838 5.589619 6.057160 33 H 5.027997 5.671911 5.465521 2.679732 3.332820 34 H 4.752043 2.554218 4.517358 2.435547 1.977701 35 H 8.057376 2.576268 4.533478 6.083367 5.788124 36 H 3.748025 6.102453 2.178262 3.367578 3.651473 37 H 2.408504 9.185871 7.625046 5.178572 5.086253 38 H 4.370052 10.876837 8.763084 7.110869 7.027097 39 H 6.720560 12.875861 10.421622 9.388152 9.293753 40 H 7.134581 11.670591 8.200228 9.014035 8.993436 41 H 4.953978 9.391353 5.925829 6.578384 6.593948 42 H 4.884246 6.213838 2.329950 3.293160 4.059226 43 H 3.905495 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875153 6.017664 0.000000 10 N 15.521339 14.280694 13.506861 7.582463 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438325 12 C 1.317751 2.204864 1.344025 6.784109 14.312967 13 C 3.585191 2.425727 1.439029 4.671424 12.095532 14 C 4.258236 3.349689 2.454887 3.765974 11.340364 15 C 4.259095 3.189739 2.854643 4.635817 12.033025 16 C 4.138300 3.715545 3.436149 5.578214 12.897527 17 C 4.757053 4.279711 4.388903 6.619127 13.693705 18 C 5.456947 4.463547 4.867932 6.859417 13.674207 19 C 5.526809 4.016917 4.465650 6.151655 12.901883 20 C 4.936438 3.326763 3.467504 5.038750 12.098839 21 C 5.697709 4.544378 3.747636 2.370747 9.902385 22 C 6.696200 5.792292 4.838274 1.340324 8.877945 23 C 8.455287 7.935653 6.809321 2.298159 7.752017 24 C 8.845343 7.970599 6.993612 1.333216 6.837680 25 C 10.265273 9.271424 8.354727 2.431135 5.370336 26 C 11.273373 10.440994 9.440576 3.704970 4.818495 27 C 12.587581 11.656230 10.704666 4.844014 3.498975 28 C 12.977462 11.827704 10.998579 5.044046 2.586975 29 C 12.119048 10.814833 10.088305 4.204655 3.500518 30 C 10.751232 9.498064 8.739874 2.823620 4.818354 31 C 14.379800 13.175456 12.379167 6.440509 1.158965 32 H 2.146064 2.093132 3.116454 8.865341 16.319628 33 H 2.146510 3.226648 2.126159 6.603859 14.047832 34 H 3.986476 4.119163 3.586332 5.784304 13.122821 35 H 6.247907 5.345061 5.864299 7.791824 14.362533 36 H 6.181414 4.673204 4.143823 2.546044 9.701613 37 H 9.188631 8.839946 7.658289 3.329761 7.685708 38 H 11.132350 10.508000 9.416570 4.059974 5.615697 39 H 13.392308 12.562939 11.561299 5.803263 3.480442 40 H 12.605010 11.152451 10.535519 4.841793 3.482103 41 H 10.143392 8.746099 8.096213 2.462913 5.634384 42 H 4.202041 2.490252 2.046712 4.748958 11.939032 43 H 4.000195 3.234111 2.078038 4.614602 11.875683 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248751 3.198132 1.546153 0.000000 15 C 3.982609 3.592240 2.540349 1.555753 0.000000 16 C 4.080965 3.709534 3.552690 2.554555 1.394135 17 C 4.484304 4.662785 4.679485 3.816355 2.384609 18 C 4.846730 5.426296 5.059618 4.341483 2.786106 19 C 4.738315 5.332649 4.409822 3.854221 2.431253 20 C 4.279619 4.463511 3.140840 2.575029 1.390575 21 C 5.592012 4.604177 2.498406 1.472198 2.424268 22 C 6.771682 5.504809 3.566052 2.556314 3.607074 23 C 8.789599 7.190643 5.612020 4.708107 5.824190 24 C 8.969953 7.610517 5.671259 4.773333 5.745749 25 C 10.326184 9.035962 6.991585 6.140968 7.019854 26 C 11.444772 10.011461 8.102974 7.267982 8.220794 27 C 12.703115 11.331786 9.338372 8.525722 9.415234 28 C 12.949282 11.760139 9.600228 8.809932 9.569667 29 C 11.978229 10.948853 8.688757 7.912519 8.566131 30 C 10.639349 9.578978 7.349571 6.542395 7.238589 31 C 14.318977 13.167662 10.972405 10.203261 10.922445 32 H 1.077318 3.125869 4.441214 5.198786 4.726869 33 H 3.142801 1.075935 2.841031 3.309725 3.996245 34 H 4.281676 3.495583 3.790405 2.785532 2.174619 35 H 5.599721 6.360160 6.128324 5.423265 3.867540 36 H 5.842644 5.198210 2.903962 2.186777 2.666124 37 H 9.628326 7.918281 6.519010 5.651597 6.784251 38 H 11.430532 9.852878 8.139588 7.309682 8.353105 39 H 13.576562 12.120232 10.213644 9.408485 10.341523 40 H 12.356109 11.481288 9.143657 8.407658 8.940226 41 H 9.922883 9.026769 6.719922 5.935851 6.508847 42 H 3.739353 3.331384 1.083231 2.176010 2.844275 43 H 4.119981 2.786665 1.087952 2.150328 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811414 2.398479 1.384451 0.000000 20 C 2.389218 2.707603 2.355044 1.365796 0.000000 21 C 3.549211 4.676606 4.973373 4.270905 2.989840 22 C 4.494097 5.664228 6.081252 5.487408 4.281290 23 C 6.429547 7.627076 8.221856 7.786369 6.640503 24 C 6.543482 7.632171 7.996588 7.391349 6.289061 25 C 7.848126 8.849359 9.095749 8.427551 7.403950 26 C 8.959185 9.998091 10.338853 9.741067 8.707618 27 C 10.183673 11.160568 11.411635 10.768262 9.792002 28 C 10.425183 11.300930 11.382516 10.643299 9.750262 29 C 9.494055 10.304612 10.271429 9.460022 8.610634 30 C 8.171562 9.038183 9.071768 8.280077 7.361719 31 C 11.783907 12.612360 12.633551 11.873590 11.033588 32 H 4.727996 4.846755 5.039880 5.007652 4.812177 33 H 4.037104 5.143725 6.065541 6.028652 5.070150 34 H 1.079258 2.126780 3.392348 3.889179 3.387851 35 H 3.385425 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686816 37 H 7.285813 8.490919 9.164022 8.798393 7.666072 38 H 8.994999 10.102197 10.580280 10.072940 8.995733 39 H 11.058417 12.059951 12.371589 11.771326 10.783255 40 H 9.913305 10.626428 10.454238 9.577036 8.820383 41 H 7.513239 8.310525 8.230654 7.364827 6.487227 42 H 4.061061 5.005065 5.089437 4.185908 2.943429 43 H 4.396167 5.619777 6.097687 5.469472 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792878 3.598273 2.551316 1.467602 0.000000 26 C 6.004958 4.716507 3.012221 2.499927 1.397114 27 C 7.201067 5.971520 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250743 2.783362 29 C 6.455532 5.537605 4.960282 3.745630 2.413882 30 C 5.092598 4.157186 3.788729 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502426 7.732756 9.810359 9.939827 11.272998 33 H 4.633322 5.291252 6.670192 7.267149 8.716169 34 H 3.878536 4.599708 6.240155 6.583243 7.950689 35 H 6.010104 7.079283 9.170718 8.914662 9.955238 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232063 2.933630 38 H 6.184174 4.827420 2.704207 2.736313 2.159458 39 H 8.132165 6.856257 5.044681 4.638570 3.393261 40 H 6.936753 6.178775 5.902656 4.610815 3.394535 41 H 4.465579 3.770903 4.061393 2.659498 2.142540 42 H 2.684593 3.865843 6.051865 5.870061 7.065277 43 H 2.813233 3.526812 5.232927 5.433377 6.755113 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424151 1.398209 0.000000 30 C 2.413046 2.784923 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425279 13.664628 13.857842 12.840627 11.518289 33 H 9.578626 10.929120 11.474800 10.773131 9.402140 34 H 8.946414 10.225500 10.606860 9.789127 8.447528 35 H 11.194618 12.223452 12.142990 11.015372 9.868589 36 H 6.234870 7.305221 7.293867 6.206413 4.909558 37 H 2.874554 4.204853 5.250211 5.291665 4.305959 38 H 1.080133 2.124075 3.375576 3.866083 3.399033 39 H 2.140979 1.079809 2.151350 3.401733 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864510 3.385328 2.139530 1.079662 42 H 8.260632 9.410561 9.524241 8.513322 7.227994 43 H 7.753506 9.007533 9.373734 8.572767 7.247302 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894419 4.154526 0.000000 34 H 11.991993 5.008649 3.572859 0.000000 35 H 13.351960 5.625604 7.021254 4.248734 0.000000 36 H 8.610158 6.653142 5.401911 4.511808 5.828155 37 H 6.580267 10.666583 7.292619 6.987975 10.097984 38 H 4.566926 12.444674 9.315145 8.853444 11.463028 39 H 2.665388 14.558775 11.651936 11.032087 13.184554 40 H 2.667073 13.165000 11.392966 10.308027 11.141436 41 H 4.583015 10.754262 8.960366 7.902955 9.013913 42 H 10.847420 4.578903 3.826683 4.525828 6.122990 43 H 10.749827 5.144613 2.779312 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585773 2.201813 0.000000 39 H 8.302166 4.645019 2.446184 0.000000 40 H 6.530826 6.313304 4.946018 4.292149 0.000000 41 H 4.103910 4.788128 4.288538 4.944315 2.472273 42 H 2.671267 7.020526 8.426166 10.337849 8.855494 43 H 3.372048 6.051953 7.701585 9.822212 9.108640 41 42 43 41 H 0.000000 42 H 6.496066 0.000000 43 H 6.740309 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355790 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0822511605 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0470594037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000078 0.000044 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3306 2628. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2486. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3136 3013. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001078 -0.000000328 -0.000000446 2 9 -0.000001806 0.000002721 0.000000705 3 9 0.000001086 0.000000199 0.000000524 4 8 -0.000001648 0.000000124 -0.000000546 5 1 -0.000001668 0.000000624 -0.000000381 6 7 -0.000002476 -0.000000409 -0.000001056 7 7 -0.000001018 -0.000000602 -0.000000666 8 7 -0.000001174 -0.000000632 -0.000000700 9 7 0.000000606 -0.000000383 0.000000173 10 7 0.000003668 -0.000000747 0.000001110 11 6 -0.000001641 -0.000000365 -0.000000852 12 6 -0.000002217 -0.000000562 -0.000001346 13 6 -0.000000655 -0.000000890 -0.000000825 14 6 -0.000000606 0.000000028 -0.000000428 15 6 -0.000000570 0.000000506 0.000000198 16 6 -0.000001240 0.000001458 0.000000266 17 6 -0.000001118 0.000001952 0.000000585 18 6 -0.000000338 0.000001990 0.000000900 19 6 0.000000346 0.000001797 0.000000779 20 6 0.000000016 0.000000371 0.000000325 21 6 -0.000000055 -0.000000159 0.000000123 22 6 -0.000000118 -0.000000120 -0.000000132 23 6 -0.000000511 -0.000000312 -0.000000408 24 6 0.000000497 -0.000000310 -0.000000251 25 6 0.000001108 -0.000000519 0.000000252 26 6 0.000000905 -0.000000589 0.000000031 27 6 0.000001538 -0.000000628 0.000000308 28 6 0.000002413 -0.000000578 0.000000744 29 6 0.000002675 -0.000000502 0.000000842 30 6 0.000002015 -0.000000361 0.000000612 31 6 0.000003226 -0.000000763 0.000000713 32 1 -0.000001666 -0.000000202 -0.000000755 33 1 -0.000002537 -0.000000617 -0.000001339 34 1 -0.000001902 0.000001445 -0.000000019 35 1 -0.000000205 0.000002619 0.000001274 36 1 0.000000704 -0.000000236 0.000000157 37 1 -0.000000803 -0.000000385 -0.000000579 38 1 0.000000202 -0.000000629 -0.000000232 39 1 0.000001397 -0.000000761 0.000000136 40 1 0.000003369 -0.000000456 0.000001097 41 1 0.000002177 -0.000000312 0.000000704 42 1 0.000000014 -0.000001108 -0.000000549 43 1 -0.000000911 -0.000001367 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003668 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000058 Search for a local minimum. Step number 177 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 2.86D-11 DEPred=-2.22D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.37556461D-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: 0.46321 0.53679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 -0.00000 0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 -0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 -0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 -0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 -0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 -0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 -0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 -0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 -0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 -0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 -0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 -0.00000 0.00000 -0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 0.00000 2.62781 R25 2.61313 -0.00000 -0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63042 R28 2.61623 0.00000 0.00000 -0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 0.00000 2.58098 R31 2.60205 -0.00000 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-0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 -0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 -0.00000 0.00000 -0.00000 2.10702 A7 2.25356 0.00000 -0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 0.00000 1.95729 A9 2.01039 0.00000 -0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 -0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 -0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 -0.00000 0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 -0.00000 0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 -0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 0.00000 1.83142 A22 1.95225 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3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 -0.00000 -0.00001 -0.00000 -0.00001 -3.13290 D78 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D79 -3.08779 -0.00000 -0.00004 0.00000 -0.00004 -3.08784 D80 0.05486 -0.00000 -0.00004 0.00000 -0.00004 0.05482 D81 0.06421 -0.00000 -0.00005 0.00000 -0.00005 0.06416 D82 -3.07633 -0.00000 -0.00004 0.00000 -0.00004 -3.07637 D83 -3.13843 0.00000 0.00000 -0.00000 0.00000 -3.13843 D84 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 -0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D87 3.13860 0.00000 -0.00000 0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 -0.00000 0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 -0.00000 0.00000 3.13645 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.131983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233562 5.343779 7.762169 2 9 0 -0.194405 7.364167 1.412212 3 9 0 2.991354 10.101033 4.849275 4 8 0 2.755379 5.899210 5.089570 5 1 0 1.812178 5.708054 5.018229 6 7 0 4.877955 6.224322 1.533475 7 7 0 4.822032 8.232270 2.564657 8 7 0 4.703350 7.230558 3.463967 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131161 9.169924 15.925980 11 6 0 4.927771 7.576506 1.427355 12 6 0 4.727048 6.045528 2.830289 13 6 0 4.437387 7.514110 4.849487 14 6 0 2.941731 7.292269 5.172580 15 6 0 2.057497 8.057058 4.146132 16 6 0 1.276719 7.346045 3.235936 17 6 0 0.554452 8.056582 2.294858 18 6 0 0.537361 9.448233 2.270978 19 6 0 1.343656 10.155243 3.146609 20 6 0 2.095440 9.442819 4.036931 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230942 7.104865 7.620927 23 6 0 1.795331 5.502574 9.373655 24 6 0 1.660188 6.847936 9.749143 25 6 0 1.278786 7.323852 11.084019 26 6 0 1.083438 6.438395 12.146907 27 6 0 0.720725 6.909108 13.395006 28 6 0 0.549311 8.281625 13.593530 29 6 0 0.744324 9.176108 12.536715 30 6 0 1.106462 8.695384 11.293526 31 6 0 0.173855 8.771803 14.881153 32 1 0 5.052086 8.090967 0.489010 33 1 0 4.635054 5.108500 3.351013 34 1 0 1.258572 6.267416 3.203865 35 1 0 -0.148952 9.934310 1.583834 36 1 0 2.595197 8.894971 6.619388 37 1 0 1.646549 4.628499 9.985831 38 1 0 1.216401 5.374990 12.012082 39 1 0 0.571144 6.221924 14.214390 40 1 0 0.610968 10.236043 12.695240 41 1 0 1.258860 9.376322 10.469651 42 1 0 4.715618 8.544802 5.032928 43 1 0 5.023325 6.850324 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446622 4.551622 0.965017 0.000000 6 N 6.823840 5.200267 5.438996 4.154135 4.670014 7 N 6.485190 5.219806 3.473202 4.011160 4.631511 8 N 5.304180 5.311831 3.617960 2.865251 3.618372 9 N 2.598219 7.655191 4.714029 4.189964 4.253677 10 N 9.320897 14.625807 11.546015 11.681501 11.607762 11 C 7.236968 5.126597 4.672524 4.576508 5.108073 12 C 5.570760 5.288710 4.851398 3.002205 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354641 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479173 17 C 6.330103 1.348810 4.079622 4.160378 3.809751 18 C 7.062352 2.369872 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694515 22 C 1.766743 6.670659 4.151783 2.852439 2.983367 23 C 1.677544 8.414818 6.560969 4.408220 4.360304 24 C 2.557209 8.556310 6.030203 4.879667 4.868674 25 C 3.983338 9.783444 7.036879 6.335879 6.299930 26 C 4.663357 10.850051 8.385136 7.272697 7.202952 27 C 6.038856 12.026300 9.400726 8.610457 8.532537 28 C 6.743324 12.238438 9.259364 9.102746 9.041786 29 C 6.300862 11.310124 8.062343 8.381072 8.348374 30 C 4.997409 10.055086 6.859813 7.001899 6.985809 31 C 8.165395 13.547303 10.504462 10.525737 10.456956 32 H 8.269822 5.376449 5.224834 5.589616 6.057153 33 H 5.028003 5.671918 5.465521 2.679735 3.332822 34 H 4.752036 2.554217 4.517358 2.435547 1.977696 35 H 8.057367 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651474 37 H 2.408503 9.185856 7.625047 5.178570 5.086251 38 H 4.370052 10.876785 8.763091 7.110868 7.027081 39 H 6.720560 12.875813 10.421626 9.388151 9.293740 40 H 7.134581 11.670605 8.200222 9.014036 8.993447 41 H 4.953979 9.391377 5.925822 6.578385 6.593963 42 H 4.884251 6.213840 2.329951 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280696 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033018 16 C 4.138301 3.715542 3.436151 5.578207 12.897515 17 C 4.757053 4.279708 4.388904 6.619117 13.693688 18 C 5.456947 4.463544 4.867933 6.859409 13.674190 19 C 5.526808 4.016913 4.465651 6.151649 12.901870 20 C 4.936437 3.326759 3.467504 5.038746 12.098831 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370337 26 C 11.273382 10.441005 9.440590 3.704971 4.818495 27 C 12.587590 11.656240 10.704680 4.844014 3.498975 28 C 12.977465 11.827706 10.998583 5.044045 2.586975 29 C 12.119045 10.814826 10.088301 4.204654 3.500519 30 C 10.751228 9.498057 8.739869 2.823618 4.818354 31 C 14.379802 13.175458 12.379172 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047839 34 H 3.986476 4.119161 3.586334 5.784296 13.122809 35 H 6.247907 5.345058 5.864300 7.791814 14.362512 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685711 38 H 11.132365 10.508019 9.416593 4.059976 5.615696 39 H 13.392320 12.562954 11.561318 5.803264 3.480441 40 H 12.605003 11.152438 10.535509 4.841792 3.482104 41 H 10.143382 8.746084 8.096198 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709537 3.552691 2.554554 1.394135 17 C 4.484300 4.662787 4.679486 3.816355 2.384609 18 C 4.846727 5.426298 5.059618 4.341483 2.786106 19 C 4.738312 5.332650 4.409823 3.854221 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444780 10.011474 8.102992 7.267984 8.220783 27 C 12.703123 11.331798 9.338388 8.525723 9.415223 28 C 12.949283 11.760144 9.600234 8.809932 9.569660 29 C 11.978223 10.948850 8.688752 7.912517 8.566130 30 C 10.639343 9.578975 7.349565 6.542394 7.238589 31 C 14.318978 13.167667 10.972411 10.203261 10.922437 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281673 3.495586 3.790406 2.785532 2.174619 35 H 5.599718 6.360162 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519015 5.651597 6.784245 38 H 11.430547 9.852898 8.139616 7.309686 8.353090 39 H 13.576574 12.120248 10.213666 9.408487 10.341508 40 H 12.356098 11.481280 9.143645 8.407656 8.940228 41 H 9.922871 9.026758 6.719904 5.935848 6.508853 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811415 2.398479 1.384451 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989840 22 C 4.494091 5.664221 6.081245 5.487404 4.281287 23 C 6.429537 7.627064 8.221845 7.786362 6.640499 24 C 6.543472 7.632159 7.996577 7.391341 6.289056 25 C 7.848115 8.849345 9.095735 8.427542 7.403945 26 C 8.959163 9.998061 10.338825 9.741049 8.707608 27 C 10.183651 11.160539 11.411607 10.768243 9.791991 28 C 10.425171 11.300915 11.382500 10.643288 9.750255 29 C 9.494055 10.304612 10.271428 9.460021 8.610632 30 C 8.171564 9.038186 9.071771 8.280078 7.361719 31 C 11.783895 12.612343 12.633534 11.873577 11.033580 32 H 4.727992 4.846750 5.039873 5.007646 4.812172 33 H 4.037110 5.143730 6.065546 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686816 37 H 7.285803 8.490907 9.164011 8.798386 7.666068 38 H 8.994968 10.102156 10.580242 10.072915 8.995720 39 H 11.058388 12.059913 12.371552 11.771301 10.783242 40 H 9.913312 10.626439 10.454248 9.577041 8.820385 41 H 7.513254 8.310544 8.230673 7.364839 6.487232 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272998 33 H 4.633325 5.291256 6.670199 7.267155 8.716175 34 H 3.878534 4.599702 6.240145 6.583234 7.950679 35 H 6.010102 7.079276 9.170705 8.914649 9.955222 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184178 4.827422 2.704207 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770900 4.061395 2.659498 2.142540 42 H 2.684595 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232937 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424151 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425286 13.664633 13.857842 12.840620 11.518282 33 H 9.578641 10.929133 11.474806 10.773130 9.402138 34 H 8.946391 10.225478 10.606848 9.789128 8.447531 35 H 11.194584 12.223418 12.142971 11.015372 9.868592 36 H 6.234873 7.305223 7.293867 6.206410 4.909554 37 H 2.874555 4.204854 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260653 9.410580 9.524248 8.513316 7.227985 43 H 7.753533 9.007558 9.373744 8.572762 7.247295 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008645 3.572865 0.000000 35 H 13.351940 5.625598 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828155 37 H 6.580270 10.666582 7.292625 6.987964 10.097971 38 H 4.566925 12.444686 9.315167 8.853411 11.462982 39 H 2.665387 14.558785 11.651954 11.032057 13.184509 40 H 2.667073 13.164989 11.392960 10.308035 11.141448 41 H 4.583015 10.754250 8.960357 7.902970 9.013935 42 H 10.847427 4.578904 3.826683 4.525829 6.122991 43 H 10.749837 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201810 0.000000 39 H 8.302169 4.645020 2.446183 0.000000 40 H 6.530820 6.313309 4.946017 4.292149 0.000000 41 H 4.103903 4.788132 4.288538 4.944315 2.472273 42 H 2.671266 7.020532 8.426199 10.337876 8.855477 43 H 3.372047 6.051962 7.701627 9.822247 9.108624 41 42 43 41 H 0.000000 42 H 6.496042 0.000000 43 H 6.740284 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825469595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473551987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000042 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3178 1110. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2274 1821. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001099 -0.000000231 -0.000000489 2 9 -0.000001820 0.000002697 0.000000650 3 9 0.000000865 -0.000000003 0.000000343 4 8 -0.000001581 0.000000077 -0.000000583 5 1 -0.000001685 0.000000659 -0.000000339 6 7 -0.000002455 -0.000000357 -0.000001156 7 7 -0.000000939 -0.000000561 -0.000000657 8 7 -0.000001262 -0.000000710 -0.000000861 9 7 0.000000645 -0.000000376 0.000000121 10 7 0.000003692 -0.000000750 0.000001095 11 6 -0.000001683 -0.000000356 -0.000000852 12 6 -0.000002171 -0.000000567 -0.000001136 13 6 -0.000000671 -0.000000870 -0.000000699 14 6 -0.000000736 -0.000000062 -0.000000259 15 6 -0.000000521 0.000000664 0.000000180 16 6 -0.000001268 0.000001414 0.000000197 17 6 -0.000001149 0.000001990 0.000000608 18 6 -0.000000392 0.000001899 0.000000843 19 6 0.000000420 0.000001778 0.000000882 20 6 0.000000309 0.000000573 0.000000533 21 6 -0.000000014 -0.000000180 0.000000006 22 6 -0.000000058 -0.000000153 -0.000000164 23 6 -0.000000488 -0.000000336 -0.000000425 24 6 0.000000440 -0.000000316 -0.000000094 25 6 0.000001121 -0.000000473 0.000000196 26 6 0.000000915 -0.000000579 0.000000050 27 6 0.000001570 -0.000000636 0.000000291 28 6 0.000002449 -0.000000610 0.000000670 29 6 0.000002657 -0.000000497 0.000000833 30 6 0.000001994 -0.000000410 0.000000594 31 6 0.000003161 -0.000000723 0.000000810 32 1 -0.000001659 -0.000000210 -0.000000764 33 1 -0.000002568 -0.000000636 -0.000001341 34 1 -0.000001923 0.000001416 -0.000000035 35 1 -0.000000233 0.000002664 0.000001241 36 1 0.000000694 -0.000000224 0.000000169 37 1 -0.000000825 -0.000000394 -0.000000560 38 1 0.000000231 -0.000000636 -0.000000233 39 1 0.000001413 -0.000000770 0.000000156 40 1 0.000003350 -0.000000447 0.000001096 41 1 0.000002155 -0.000000302 0.000000701 42 1 0.000000002 -0.000001086 -0.000000558 43 1 -0.000000883 -0.000001367 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000031 Search for a local minimum. Step number 178 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -6.18D-11 DEPred=-2.13D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-5.94435118D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94972 0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03512 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 -0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23535 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10490 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 -0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24378 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08784 0.00000 0.00000 0.00001 0.00001 -3.08783 D80 0.05482 0.00000 0.00000 0.00000 0.00000 0.05482 D81 0.06416 0.00000 0.00000 0.00001 0.00001 0.06416 D82 -3.07637 0.00000 0.00000 0.00001 0.00001 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-4.675746D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233560 5.343779 7.762168 2 9 0 -0.194403 7.364169 1.412210 3 9 0 2.991354 10.101033 4.849276 4 8 0 2.755377 5.899211 5.089570 5 1 0 1.812176 5.708055 5.018228 6 7 0 4.877955 6.224320 1.533476 7 7 0 4.822033 8.232269 2.564658 8 7 0 4.703349 7.230556 3.463968 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131159 9.169922 15.925981 11 6 0 4.927772 7.576504 1.427356 12 6 0 4.727047 6.045527 2.830290 13 6 0 4.437386 7.514109 4.849488 14 6 0 2.941729 7.292269 5.172580 15 6 0 2.057497 8.057059 4.146131 16 6 0 1.276719 7.346046 3.235935 17 6 0 0.554453 8.056584 2.294856 18 6 0 0.537363 9.448235 2.270977 19 6 0 1.343658 10.155245 3.146609 20 6 0 2.095440 9.442820 4.036930 21 6 0 2.587085 7.820918 6.500031 22 6 0 2.230941 7.104865 7.620927 23 6 0 1.795329 5.502575 9.373655 24 6 0 1.660187 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084019 26 6 0 1.083443 6.438395 12.146908 27 6 0 0.720731 6.909108 13.395007 28 6 0 0.549312 8.281624 13.593531 29 6 0 0.744319 9.176107 12.536714 30 6 0 1.106457 8.695384 11.293525 31 6 0 0.173857 8.771802 14.881153 32 1 0 5.052089 8.090965 0.489011 33 1 0 4.635052 5.108499 3.351014 34 1 0 1.258571 6.267417 3.203864 35 1 0 -0.148949 9.934312 1.583832 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646547 4.628500 9.985831 38 1 0 1.216411 5.374991 12.012084 39 1 0 0.571155 6.221925 14.214392 40 1 0 0.610959 10.236041 12.695239 41 1 0 1.258850 9.376322 10.469649 42 1 0 4.715618 8.544801 5.032928 43 1 0 5.023323 6.850323 5.481709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092176 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446621 4.551621 0.965017 0.000000 6 N 6.823839 5.200267 5.438997 4.154135 4.670013 7 N 6.485189 5.219805 3.473204 4.011160 4.631511 8 N 5.304179 5.311831 3.617961 2.865250 3.618372 9 N 2.598219 7.655192 4.714029 4.189964 4.253678 10 N 9.320896 14.625810 11.546015 11.681501 11.607763 11 C 7.236967 5.126597 4.672525 4.576508 5.108072 12 C 5.570758 5.288709 4.851398 3.002205 3.660250 13 C 4.248634 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040973 2.343182 3.623920 2.777719 2.479172 17 C 6.330103 1.348810 4.079622 4.160378 3.809751 18 C 7.062353 2.369872 3.618818 5.045753 4.812638 19 C 6.726479 3.628206 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843826 2.389704 2.694516 22 C 1.766743 6.670660 4.151782 2.852438 2.983368 23 C 1.677543 8.414819 6.560968 4.408219 4.360304 24 C 2.557208 8.556311 6.030202 4.879667 4.868674 25 C 3.983337 9.783446 7.036878 6.335878 6.299931 26 C 4.663357 10.850055 8.385134 7.272696 7.202953 27 C 6.038856 12.026304 9.400725 8.610457 8.532539 28 C 6.743324 12.238440 9.259364 9.102745 9.041787 29 C 6.300862 11.310125 8.062343 8.381072 8.348374 30 C 4.997409 10.055086 6.859813 7.001898 6.985809 31 C 8.165394 13.547305 10.504462 10.525737 10.456956 32 H 8.269821 5.376449 5.224835 5.589616 6.057152 33 H 5.028002 5.671917 5.465521 2.679735 3.332821 34 H 4.752036 2.554217 4.517358 2.435547 1.977696 35 H 8.057368 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178262 3.367578 3.651475 37 H 2.408502 9.185857 7.625046 5.178570 5.086251 38 H 4.370052 10.876790 8.763089 7.110867 7.027083 39 H 6.720560 12.875818 10.421624 9.388150 9.293742 40 H 7.134581 11.670604 8.200223 9.014035 8.993447 41 H 4.953979 9.391374 5.925823 6.578385 6.593963 42 H 4.884250 6.213840 2.329951 3.293160 4.059226 43 H 3.905502 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671427 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033019 16 C 4.138300 3.715542 3.436150 5.578207 12.897516 17 C 4.757053 4.279708 4.388904 6.619118 13.693690 18 C 5.456947 4.463544 4.867932 6.859410 13.674192 19 C 5.526809 4.016914 4.465652 6.151650 12.901872 20 C 4.936437 3.326760 3.467504 5.038746 12.098832 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838275 1.340324 8.877945 23 C 8.455289 7.935654 6.809325 2.298158 7.752017 24 C 8.845344 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273380 10.441003 9.440588 3.704971 4.818495 27 C 12.587588 11.656238 10.704678 4.844014 3.498975 28 C 12.977464 11.827705 10.998582 5.044045 2.586975 29 C 12.119045 10.814827 10.088301 4.204654 3.500518 30 C 10.751228 9.498057 8.739869 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603863 14.047837 34 H 3.986476 4.119161 3.586333 5.784297 13.122810 35 H 6.247907 5.345057 5.864299 7.791815 14.362516 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188631 8.839947 7.658292 3.329761 7.685710 38 H 11.132362 10.508016 9.416589 4.059976 5.615696 39 H 13.392318 12.562952 11.561315 5.803264 3.480441 40 H 12.605004 11.152440 10.535510 4.841792 3.482103 41 H 10.143383 8.746086 8.096200 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614608 11.875691 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709536 3.552691 2.554554 1.394135 17 C 4.484300 4.662787 4.679485 3.816354 2.384609 18 C 4.846727 5.426298 5.059618 4.341483 2.786105 19 C 4.738312 5.332651 4.409823 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566055 2.556314 3.607070 23 C 8.789599 7.190646 5.612025 4.708106 5.824184 24 C 8.969953 7.610520 5.671264 4.773333 5.745744 25 C 10.326184 9.035965 6.991590 6.140968 7.019848 26 C 11.444779 10.011472 8.102989 7.267983 8.220784 27 C 12.703121 11.331795 9.338386 8.525723 9.415224 28 C 12.949283 11.760142 9.600233 8.809931 9.569661 29 C 11.978224 10.948850 8.688753 7.912517 8.566130 30 C 10.639343 9.578975 7.349565 6.542394 7.238589 31 C 14.318977 13.167666 10.972410 10.203260 10.922438 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281673 3.495586 3.790406 2.785532 2.174619 35 H 5.599718 6.360161 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628326 7.918283 6.519014 5.651596 6.784245 38 H 11.430544 9.852894 8.139612 7.309685 8.353091 39 H 13.576572 12.120245 10.213663 9.408487 10.341509 40 H 12.356100 11.481281 9.143646 8.407656 8.940228 41 H 9.922872 9.026760 6.719906 5.935848 6.508853 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973371 4.270905 2.989840 22 C 4.494092 5.664221 6.081246 5.487404 4.281287 23 C 6.429538 7.627065 8.221846 7.786363 6.640499 24 C 6.543473 7.632160 7.996578 7.391342 6.289057 25 C 7.848116 8.849347 9.095737 8.427543 7.403946 26 C 8.959165 9.998064 10.338828 9.741051 8.707608 27 C 10.183653 11.160542 11.411610 10.768245 9.791993 28 C 10.425173 11.300916 11.382502 10.643290 9.750256 29 C 9.494055 10.304612 10.271429 9.460021 8.610632 30 C 8.171564 9.038186 9.071771 8.280078 7.361719 31 C 11.783896 12.612345 12.633537 11.873579 11.033581 32 H 4.727992 4.846750 5.039874 5.007647 4.812173 33 H 4.037110 5.143730 6.065545 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686817 37 H 7.285803 8.490908 9.164012 8.798387 7.666068 38 H 8.994971 10.102160 10.580246 10.072918 8.995721 39 H 11.058391 12.059917 12.371556 11.771304 10.783244 40 H 9.913312 10.626438 10.454248 9.577041 8.820385 41 H 7.513253 8.310543 8.230671 7.364838 6.487232 42 H 4.061062 5.005066 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810359 9.939826 11.272997 33 H 4.633324 5.291255 6.670197 7.267153 8.716174 34 H 3.878535 4.599703 6.240145 6.583234 7.950680 35 H 6.010102 7.079277 9.170707 8.914650 9.955224 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704206 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465575 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865846 6.051870 5.870067 7.065283 43 H 2.813235 3.526817 5.232935 5.433386 6.755121 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444858 1.428010 2.446484 3.707649 32 H 12.425284 13.664632 13.857842 12.840621 11.518283 33 H 9.578638 10.929131 11.474805 10.773130 9.402138 34 H 8.946393 10.225480 10.606850 9.789128 8.447531 35 H 11.194588 12.223423 12.142974 11.015373 9.868593 36 H 6.234872 7.305223 7.293867 6.206410 4.909555 37 H 2.874554 4.204854 5.250213 5.291668 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260650 9.410578 9.524247 8.513317 7.227986 43 H 7.753529 9.007554 9.373742 8.572762 7.247295 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991982 5.008645 3.572865 0.000000 35 H 13.351943 5.625598 7.021258 4.248734 0.000000 36 H 8.610158 6.653140 5.401912 4.511808 5.828155 37 H 6.580270 10.666581 7.292623 6.987965 10.097972 38 H 4.566925 12.444683 9.315163 8.853414 11.462987 39 H 2.665387 14.558783 11.651951 11.032060 13.184515 40 H 2.667073 13.164990 11.392961 10.308035 11.141448 41 H 4.583015 10.754252 8.960358 7.902969 9.013934 42 H 10.847426 4.578904 3.826683 4.525829 6.122991 43 H 10.749835 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585778 2.201810 0.000000 39 H 8.302169 4.645019 2.446184 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103904 4.788131 4.288538 4.944315 2.472273 42 H 2.671266 7.020531 8.426195 10.337872 8.855480 43 H 3.372047 6.051960 7.701622 9.822242 9.108626 41 42 43 41 H 0.000000 42 H 6.496045 0.000000 43 H 6.740287 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825766267 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473848654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2629 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1217 918. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 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 -0.000001076 -0.000000263 -0.000000564 2 9 -0.000001801 0.000002724 0.000000682 3 9 0.000000867 -0.000000007 0.000000324 4 8 -0.000001568 0.000000064 -0.000000576 5 1 -0.000001707 0.000000651 -0.000000337 6 7 -0.000002461 -0.000000352 -0.000001137 7 7 -0.000000948 -0.000000568 -0.000000664 8 7 -0.000001254 -0.000000705 -0.000000837 9 7 0.000000645 -0.000000259 0.000000083 10 7 0.000003688 -0.000000750 0.000001092 11 6 -0.000001678 -0.000000358 -0.000000852 12 6 -0.000002170 -0.000000569 -0.000001168 13 6 -0.000000672 -0.000000876 -0.000000728 14 6 -0.000000684 -0.000000014 -0.000000309 15 6 -0.000000592 0.000000694 0.000000118 16 6 -0.000001261 0.000001421 0.000000229 17 6 -0.000001130 0.000002044 0.000000591 18 6 -0.000000299 0.000002071 0.000000939 19 6 0.000000364 0.000001363 0.000000831 20 6 0.000000243 0.000000719 0.000000488 21 6 0.000000015 -0.000000151 -0.000000105 22 6 -0.000000084 -0.000000202 -0.000000113 23 6 -0.000000499 -0.000000368 -0.000000364 24 6 0.000000424 -0.000000395 -0.000000011 25 6 0.000001113 -0.000000457 0.000000210 26 6 0.000000898 -0.000000602 0.000000085 27 6 0.000001557 -0.000000625 0.000000286 28 6 0.000002438 -0.000000590 0.000000705 29 6 0.000002668 -0.000000513 0.000000850 30 6 0.000002002 -0.000000375 0.000000598 31 6 0.000003174 -0.000000734 0.000000784 32 1 -0.000001659 -0.000000209 -0.000000763 33 1 -0.000002565 -0.000000636 -0.000001340 34 1 -0.000001918 0.000001421 -0.000000039 35 1 -0.000000214 0.000002640 0.000001274 36 1 0.000000693 -0.000000187 0.000000177 37 1 -0.000000833 -0.000000426 -0.000000537 38 1 0.000000225 -0.000000645 -0.000000239 39 1 0.000001406 -0.000000775 0.000000149 40 1 0.000003359 -0.000000443 0.000001092 41 1 0.000002166 -0.000000299 0.000000693 42 1 0.000000001 -0.000001083 -0.000000550 43 1 -0.000000877 -0.000001374 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000016 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 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.81185132D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 -0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08078 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 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D45 0.10490 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94531 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 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-0.00004 -0.00004 0.06413 D82 -3.07637 -0.00000 0.00000 -0.00004 -0.00004 -3.07640 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-4.236813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233575 5.343779 7.762171 2 9 0 -0.194412 7.364152 1.412224 3 9 0 2.991349 10.101034 4.849272 4 8 0 2.755391 5.899210 5.089572 5 1 0 1.812192 5.708050 5.018231 6 7 0 4.877955 6.224329 1.533471 7 7 0 4.822024 8.232277 2.564652 8 7 0 4.703352 7.230565 3.463963 9 7 0 1.900428 7.716658 8.766761 10 7 0 -0.131171 9.169925 15.925975 11 6 0 4.927762 7.576513 1.427350 12 6 0 4.727054 6.045535 2.830286 13 6 0 4.437391 7.514117 4.849484 14 6 0 2.941737 7.292269 5.172581 15 6 0 2.057497 8.057054 4.146135 16 6 0 1.276719 7.346037 3.235942 17 6 0 0.554446 8.056570 2.294866 18 6 0 0.537349 9.448221 2.270985 19 6 0 1.343644 10.155236 3.146613 20 6 0 2.095434 9.442816 4.036932 21 6 0 2.587093 7.820919 6.500032 22 6 0 2.230950 7.104865 7.620928 23 6 0 1.795340 5.502574 9.373657 24 6 0 1.660192 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083402 6.438393 12.146897 27 6 0 0.720686 6.909107 13.394995 28 6 0 0.549307 8.281626 13.593528 29 6 0 0.744357 9.176112 12.536721 30 6 0 1.106497 8.695387 11.293533 31 6 0 0.173848 8.771804 14.881148 32 1 0 5.052071 8.090975 0.489004 33 1 0 4.635068 5.108507 3.351010 34 1 0 1.258576 6.267408 3.203873 35 1 0 -0.148969 9.934295 1.583844 36 1 0 2.595201 8.894971 6.619389 37 1 0 1.646563 4.628499 9.985833 38 1 0 1.216336 5.374985 12.012066 39 1 0 0.571077 6.221921 14.214372 40 1 0 0.611027 10.236049 12.695253 41 1 0 1.258924 9.376327 10.469665 42 1 0 4.715619 8.544810 5.032923 43 1 0 5.023334 6.850333 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154135 4.670011 7 N 6.485191 5.219805 3.473199 4.011159 4.631508 8 N 5.304183 5.311833 3.617959 2.865251 3.618371 9 N 2.598219 7.655183 4.714030 4.189964 4.253676 10 N 9.320897 14.625792 11.546014 11.681501 11.607761 11 C 7.236968 5.126597 4.672521 4.576507 5.108069 12 C 5.570762 5.288712 4.851397 3.002206 3.660250 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479170 17 C 6.330097 1.348810 4.079622 4.160378 3.809749 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670653 4.151784 2.852438 2.983367 23 C 1.677543 8.414808 6.560970 4.408220 4.360302 24 C 2.557209 8.556300 6.030204 4.879667 4.868672 25 C 3.983338 9.783433 7.036879 6.335878 6.299929 26 C 4.663357 10.850026 8.385138 7.272696 7.202945 27 C 6.038856 12.026274 9.400728 8.610457 8.532531 28 C 6.743324 12.238425 9.259364 9.102745 9.041785 29 C 6.300863 11.310125 8.062340 8.381072 8.348378 30 C 4.997409 10.055089 6.859811 7.001899 6.985814 31 C 8.165395 13.547289 10.504461 10.525737 10.456954 32 H 8.269822 5.376447 5.224830 5.589615 6.057148 33 H 5.028008 5.671922 5.465521 2.679737 3.332823 34 H 4.752031 2.554217 4.517359 2.435547 1.977693 35 H 8.057362 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185845 7.625047 5.178569 5.086249 38 H 4.370052 10.876748 8.763095 7.110867 7.027069 39 H 6.720560 12.875778 10.421628 9.388149 9.293731 40 H 7.134582 11.670616 8.200218 9.014036 8.993454 41 H 4.953980 9.391394 5.925818 6.578386 6.593974 42 H 4.884254 6.213842 2.329950 3.293160 4.059226 43 H 3.905508 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521342 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033013 16 C 4.138301 3.715541 3.436152 5.578201 12.897506 17 C 4.757054 4.279706 4.388906 6.619111 13.693676 18 C 5.456947 4.463542 4.867933 6.859402 13.674177 19 C 5.526808 4.016911 4.465652 6.151645 12.901861 20 C 4.936436 3.326756 3.467504 5.038743 12.098826 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935657 6.809330 2.298158 7.752018 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265277 9.271428 8.354735 2.431134 5.370336 26 C 11.273388 10.441013 9.440600 3.704972 4.818494 27 C 12.587595 11.656247 10.704689 4.844015 3.498975 28 C 12.977467 11.827707 10.998586 5.044045 2.586975 29 C 12.119042 10.814822 10.088297 4.204653 3.500518 30 C 10.751225 9.498051 8.739865 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047843 34 H 3.986477 4.119161 3.586335 5.784291 13.122801 35 H 6.247907 5.345056 5.864301 7.791806 14.362497 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685713 38 H 11.132376 10.508032 9.416609 4.059978 5.615695 39 H 13.392329 12.562964 11.561331 5.803265 3.480441 40 H 12.604997 11.152429 10.535500 4.841790 3.482104 41 H 10.143375 8.746072 8.096187 2.462908 5.634384 42 H 4.202042 2.490254 2.046712 4.748967 11.939042 43 H 4.000194 3.234112 2.078038 4.614614 11.875700 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709539 3.552692 2.554554 1.394135 17 C 4.484299 4.662789 4.679486 3.816354 2.384609 18 C 4.846725 5.426299 5.059619 4.341483 2.786105 19 C 4.738310 5.332651 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190651 5.612030 4.708107 5.824181 24 C 8.969955 7.610524 5.671269 4.773333 5.745739 25 C 10.326186 9.035969 6.991595 6.140968 7.019844 26 C 11.444786 10.011483 8.103004 7.267985 8.220774 27 C 12.703128 11.331806 9.338399 8.525724 9.415214 28 C 12.949284 11.760147 9.600238 8.809931 9.569655 29 C 11.978219 10.948848 8.688749 7.912516 8.566129 30 C 10.639338 9.578972 7.349560 6.542392 7.238589 31 C 14.318978 13.167670 10.972415 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495589 3.790407 2.785532 2.174619 35 H 5.599717 6.360163 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651596 6.784241 38 H 11.430557 9.852912 8.139636 7.309688 8.353079 39 H 13.576582 12.120259 10.213682 9.408489 10.341497 40 H 12.356091 11.481274 9.143635 8.407653 8.940230 41 H 9.922862 9.026751 6.719890 5.935845 6.508858 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676602 4.973369 4.270904 2.989839 22 C 4.494087 5.664216 6.081241 5.487401 4.281285 23 C 6.429530 7.627056 8.221838 7.786357 6.640496 24 C 6.543466 7.632150 7.996568 7.391335 6.289053 25 C 7.848108 8.849336 9.095726 8.427535 7.403941 26 C 8.959147 9.998040 10.338805 9.741035 8.707600 27 C 10.183635 11.160518 11.411586 10.768229 9.791984 28 C 10.425163 11.300904 11.382489 10.643280 9.750251 29 C 9.494055 10.304612 10.271428 9.460019 8.610630 30 C 8.171566 9.038188 9.071772 8.280078 7.361718 31 C 11.783886 12.612332 12.633522 11.873569 11.033575 32 H 4.727989 4.846747 5.039870 5.007643 4.812169 33 H 4.037114 5.143734 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686816 37 H 7.285796 8.490899 9.164003 8.798381 7.666065 38 H 8.994946 10.102127 10.580214 10.072898 8.995711 39 H 11.058367 12.059885 12.371525 11.771284 10.783233 40 H 9.913318 10.626447 10.454255 9.577044 8.820385 41 H 7.513265 8.310559 8.230686 7.364847 6.487236 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716508 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393674 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670203 7.267159 8.716180 34 H 3.878533 4.599698 6.240138 6.583227 7.950672 35 H 6.010100 7.079271 9.170696 8.914639 9.955211 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902659 4.610815 3.394535 41 H 4.465571 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870072 7.065289 43 H 2.813236 3.526822 5.232944 5.433394 6.755130 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840616 11.518277 33 H 9.578651 10.929143 11.474811 10.773130 9.402137 34 H 8.946374 10.225462 10.606841 9.789129 8.447533 35 H 11.194560 12.223394 12.142957 11.015371 9.868594 36 H 6.234875 7.305224 7.293867 6.206407 4.909552 37 H 2.874555 4.204855 5.250216 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260667 9.410593 9.524252 8.513310 7.227978 43 H 7.753552 9.007576 9.373751 8.572757 7.247289 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991973 5.008644 3.572870 0.000000 35 H 13.351925 5.625595 7.021262 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580272 10.666582 7.292629 6.987957 10.097962 38 H 4.566924 12.444694 9.315182 8.853388 11.462949 39 H 2.665387 14.558791 11.651967 11.032036 13.184477 40 H 2.667073 13.164981 11.392956 10.308042 11.141457 41 H 4.583015 10.754241 8.960351 7.902982 9.013951 42 H 10.847431 4.578905 3.826683 4.525830 6.122993 43 H 10.749844 5.144615 2.779309 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585784 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103897 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426222 10.337894 8.855465 43 H 3.372047 6.051968 7.701657 9.822271 9.108612 41 42 43 41 H 0.000000 42 H 6.496024 0.000000 43 H 6.740267 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827493557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475575928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3191 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 322 256. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001093 -0.000000210 -0.000000558 2 9 -0.000001812 0.000002703 0.000000653 3 9 0.000000858 -0.000000033 0.000000340 4 8 -0.000001523 0.000000071 -0.000000594 5 1 -0.000001728 0.000000662 -0.000000324 6 7 -0.000002449 -0.000000331 -0.000001185 7 7 -0.000000909 -0.000000549 -0.000000638 8 7 -0.000001311 -0.000000742 -0.000000938 9 7 0.000000658 -0.000000257 0.000000094 10 7 0.000003707 -0.000000761 0.000001063 11 6 -0.000001698 -0.000000369 -0.000000845 12 6 -0.000002143 -0.000000552 -0.000001064 13 6 -0.000000687 -0.000000875 -0.000000666 14 6 -0.000000756 -0.000000049 -0.000000270 15 6 -0.000000546 0.000000686 0.000000144 16 6 -0.000001263 0.000001388 0.000000199 17 6 -0.000001123 0.000002105 0.000000621 18 6 -0.000000306 0.000002051 0.000000944 19 6 0.000000360 0.000001350 0.000000833 20 6 0.000000278 0.000000760 0.000000468 21 6 0.000000039 -0.000000175 -0.000000146 22 6 -0.000000056 -0.000000235 -0.000000121 23 6 -0.000000480 -0.000000394 -0.000000406 24 6 0.000000403 -0.000000370 0.000000021 25 6 0.000001118 -0.000000430 0.000000191 26 6 0.000000906 -0.000000606 0.000000083 27 6 0.000001576 -0.000000644 0.000000277 28 6 0.000002464 -0.000000629 0.000000646 29 6 0.000002660 -0.000000492 0.000000825 30 6 0.000001995 -0.000000403 0.000000570 31 6 0.000003121 -0.000000686 0.000000900 32 1 -0.000001657 -0.000000213 -0.000000768 33 1 -0.000002582 -0.000000647 -0.000001341 34 1 -0.000001929 0.000001420 -0.000000038 35 1 -0.000000222 0.000002650 0.000001258 36 1 0.000000687 -0.000000174 0.000000188 37 1 -0.000000842 -0.000000418 -0.000000533 38 1 0.000000242 -0.000000642 -0.000000239 39 1 0.000001414 -0.000000779 0.000000165 40 1 0.000003346 -0.000000433 0.000001096 41 1 0.000002151 -0.000000299 0.000000697 42 1 -0.000000005 -0.000001075 -0.000000554 43 1 -0.000000863 -0.000001374 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000013 Search for a local minimum. Step number 180 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 1.36D-12 DEPred=-4.24D-12 R=-3.22D-01 Trust test=-3.22D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.22820863D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 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2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08787 0.00000 0.00000 0.00002 0.00002 -3.08785 D80 0.05479 0.00000 0.00000 0.00002 0.00002 0.05481 D81 0.06413 0.00000 0.00000 0.00002 0.00002 0.06415 D82 -3.07640 0.00000 0.00000 0.00002 0.00002 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000014 0.000004 NO Predicted change in Energy=-1.565655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233565 5.343779 7.762169 2 9 0 -0.194406 7.364162 1.412214 3 9 0 2.991351 10.101033 4.849274 4 8 0 2.755382 5.899210 5.089570 5 1 0 1.812182 5.708053 5.018230 6 7 0 4.877956 6.224324 1.533474 7 7 0 4.822031 8.232273 2.564656 8 7 0 4.703350 7.230560 3.463966 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131162 9.169924 15.925979 11 6 0 4.927770 7.576509 1.427354 12 6 0 4.727050 6.045530 2.830289 13 6 0 4.437387 7.514113 4.849487 14 6 0 2.941732 7.292269 5.172581 15 6 0 2.057497 8.057057 4.146132 16 6 0 1.276719 7.346042 3.235936 17 6 0 0.554450 8.056578 2.294859 18 6 0 0.537357 9.448229 2.270979 19 6 0 1.343652 10.155241 3.146610 20 6 0 2.095437 9.442818 4.036931 21 6 0 2.587087 7.820918 6.500031 22 6 0 2.230944 7.104865 7.620927 23 6 0 1.795333 5.502574 9.373656 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083426 6.438394 12.146904 27 6 0 0.720713 6.909108 13.395002 28 6 0 0.549311 8.281625 13.593530 29 6 0 0.744336 9.176109 12.536718 30 6 0 1.106474 8.695385 11.293528 31 6 0 0.173854 8.771803 14.881152 32 1 0 5.052084 8.090970 0.489010 33 1 0 4.635057 5.108503 3.351013 34 1 0 1.258573 6.267413 3.203866 35 1 0 -0.148958 9.934305 1.583836 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646554 4.628499 9.985832 38 1 0 1.216380 5.374988 12.012077 39 1 0 0.571123 6.221923 14.214384 40 1 0 0.610988 10.236044 12.695245 41 1 0 1.258881 9.376324 10.469656 42 1 0 4.715617 8.544805 5.032927 43 1 0 5.023326 6.850327 5.481707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200268 5.438996 4.154135 4.670014 7 N 6.485190 5.219806 3.473202 4.011160 4.631511 8 N 5.304180 5.311831 3.617960 2.865251 3.618372 9 N 2.598219 7.655190 4.714029 4.189964 4.253677 10 N 9.320896 14.625805 11.546014 11.681501 11.607762 11 C 7.236968 5.126598 4.672524 4.576508 5.108072 12 C 5.570760 5.288710 4.851397 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479173 17 C 6.330101 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812638 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694515 22 C 1.766743 6.670658 4.151783 2.852438 2.983367 23 C 1.677543 8.414816 6.560969 4.408220 4.360303 24 C 2.557208 8.556308 6.030203 4.879667 4.868673 25 C 3.983338 9.783442 7.036878 6.335878 6.299930 26 C 4.663357 10.850045 8.385136 7.272696 7.202949 27 C 6.038856 12.026294 9.400726 8.610457 8.532535 28 C 6.743324 12.238436 9.259363 9.102746 9.041786 29 C 6.300862 11.310127 8.062341 8.381072 8.348375 30 C 4.997409 10.055089 6.859812 7.001899 6.985811 31 C 8.165394 13.547301 10.504461 10.525737 10.456955 32 H 8.269822 5.376450 5.224833 5.589616 6.057153 33 H 5.028004 5.671918 5.465521 2.679735 3.332822 34 H 4.752035 2.554217 4.517358 2.435547 1.977696 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185854 7.625046 5.178570 5.086250 38 H 4.370052 10.876775 8.763091 7.110867 7.027077 39 H 6.720560 12.875804 10.421626 9.388150 9.293737 40 H 7.134581 11.670611 8.200220 9.014036 8.993450 41 H 4.953979 9.391385 5.925820 6.578386 6.593967 42 H 4.884251 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033017 16 C 4.138301 3.715542 3.436151 5.578206 12.897514 17 C 4.757054 4.279708 4.388905 6.619116 13.693686 18 C 5.456948 4.463544 4.867933 6.859407 13.674187 19 C 5.526809 4.016914 4.465652 6.151649 12.901868 20 C 4.936437 3.326759 3.467504 5.038745 12.098830 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273383 10.441007 9.440592 3.704971 4.818494 27 C 12.587591 11.656241 10.704682 4.844014 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119043 10.814824 10.088299 4.204654 3.500518 30 C 10.751227 9.498054 8.739867 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603864 14.047839 34 H 3.986477 4.119161 3.586334 5.784296 13.122808 35 H 6.247908 5.345058 5.864300 7.791812 14.362509 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188632 8.839948 7.658293 3.329761 7.685711 38 H 11.132368 10.508023 9.416597 4.059976 5.615696 39 H 13.392322 12.562957 11.561321 5.803264 3.480441 40 H 12.605001 11.152435 10.535505 4.841791 3.482103 41 H 10.143380 8.746079 8.096194 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614610 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816354 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190648 5.612026 4.708107 5.824183 24 C 8.969954 7.610521 5.671266 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019847 26 C 11.444782 10.011476 8.102995 7.267984 8.220780 27 C 12.703124 11.331799 9.338390 8.525723 9.415221 28 C 12.949283 11.760144 9.600234 8.809931 9.569659 29 C 11.978222 10.948849 8.688750 7.912516 8.566131 30 C 10.639341 9.578973 7.349562 6.542393 7.238590 31 C 14.318977 13.167667 10.972411 10.203260 10.922436 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281674 3.495586 3.790407 2.785532 2.174619 35 H 5.599719 6.360162 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519015 5.651596 6.784244 38 H 11.430550 9.852901 8.139621 7.309686 8.353087 39 H 13.576576 12.120250 10.213670 9.408488 10.341505 40 H 12.356096 11.481278 9.143641 8.407655 8.940230 41 H 9.922868 9.026755 6.719898 5.935847 6.508856 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494091 5.664220 6.081244 5.487403 4.281287 23 C 6.429536 7.627063 8.221843 7.786361 6.640498 24 C 6.543471 7.632157 7.996575 7.391340 6.289056 25 C 7.848114 8.849344 9.095733 8.427540 7.403944 26 C 8.959159 9.998056 10.338819 9.741045 8.707606 27 C 10.183647 11.160534 11.411601 10.768239 9.791990 28 C 10.425170 11.300913 11.382498 10.643287 9.750255 29 C 9.494056 10.304614 10.271430 9.460021 8.610632 30 C 8.171566 9.038188 9.071773 8.280079 7.361719 31 C 11.783893 12.612341 12.633532 11.873576 11.033579 32 H 4.727992 4.846750 5.039874 5.007647 4.812172 33 H 4.037110 5.143731 6.065546 6.028657 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686816 37 H 7.285801 8.490905 9.164009 8.798385 7.666067 38 H 8.994962 10.102148 10.580234 10.072910 8.995718 39 H 11.058382 12.059905 12.371545 11.771296 10.783240 40 H 9.913316 10.626443 10.454252 9.577043 8.820386 41 H 7.513259 8.310551 8.230679 7.364842 6.487234 42 H 4.061062 5.005067 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272997 33 H 4.633325 5.291256 6.670199 7.267155 8.716176 34 H 3.878534 4.599702 6.240144 6.583233 7.950678 35 H 6.010101 7.079275 9.170703 8.914647 9.955220 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232938 5.433388 6.755124 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425287 13.664634 13.857841 12.840619 11.518280 33 H 9.578643 10.929135 11.474807 10.773129 9.402137 34 H 8.946387 10.225474 10.606848 9.789130 8.447533 35 H 11.194578 12.223412 12.142968 11.015374 9.868595 36 H 6.234874 7.305223 7.293867 6.206409 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260656 9.410583 9.524248 8.513313 7.227982 43 H 7.753537 9.007562 9.373745 8.572759 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991980 5.008646 3.572866 0.000000 35 H 13.351937 5.625599 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828154 37 H 6.580271 10.666582 7.292625 6.987963 10.097969 38 H 4.566925 12.444688 9.315171 8.853405 11.462972 39 H 2.665387 14.558786 11.651957 11.032052 13.184500 40 H 2.667073 13.164986 11.392958 10.308039 11.141453 41 H 4.583015 10.754247 8.960354 7.902976 9.013942 42 H 10.847427 4.578904 3.826683 4.525829 6.122992 43 H 10.749837 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530819 6.313310 4.946017 4.292149 0.000000 41 H 4.103901 4.788133 4.288538 4.944314 2.472272 42 H 2.671266 7.020532 8.426205 10.337880 8.855472 43 H 3.372047 6.051962 7.701635 9.822253 9.108619 41 42 43 41 H 0.000000 42 H 6.496035 0.000000 43 H 6.740277 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825949158 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474031552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000020 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2134 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3170 985. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001079 -0.000000262 -0.000000544 2 9 -0.000001812 0.000002711 0.000000674 3 9 0.000000907 0.000000026 0.000000362 4 8 -0.000001589 0.000000079 -0.000000572 5 1 -0.000001691 0.000000652 -0.000000346 6 7 -0.000002462 -0.000000363 -0.000001126 7 7 -0.000000960 -0.000000574 -0.000000667 8 7 -0.000001245 -0.000000685 -0.000000815 9 7 0.000000634 -0.000000291 0.000000122 10 7 0.000003690 -0.000000756 0.000001077 11 6 -0.000001668 -0.000000358 -0.000000849 12 6 -0.000002179 -0.000000576 -0.000001196 13 6 -0.000000660 -0.000000873 -0.000000742 14 6 -0.000000680 -0.000000042 -0.000000327 15 6 -0.000000572 0.000000711 0.000000146 16 6 -0.000001263 0.000001397 0.000000228 17 6 -0.000001133 0.000002026 0.000000588 18 6 -0.000000295 0.000002090 0.000000936 19 6 0.000000388 0.000001406 0.000000852 20 6 0.000000183 0.000000676 0.000000435 21 6 0.000000002 -0.000000152 -0.000000042 22 6 -0.000000083 -0.000000195 -0.000000138 23 6 -0.000000500 -0.000000352 -0.000000373 24 6 0.000000434 -0.000000369 -0.000000050 25 6 0.000001112 -0.000000470 0.000000218 26 6 0.000000907 -0.000000593 0.000000051 27 6 0.000001567 -0.000000684 0.000000276 28 6 0.000002445 -0.000000602 0.000000673 29 6 0.000002674 -0.000000477 0.000000796 30 6 0.000002005 -0.000000395 0.000000588 31 6 0.000003151 -0.000000696 0.000000881 32 1 -0.000001660 -0.000000210 -0.000000759 33 1 -0.000002563 -0.000000633 -0.000001340 34 1 -0.000001916 0.000001420 -0.000000035 35 1 -0.000000219 0.000002635 0.000001263 36 1 0.000000696 -0.000000199 0.000000171 37 1 -0.000000829 -0.000000413 -0.000000546 38 1 0.000000227 -0.000000634 -0.000000232 39 1 0.000001407 -0.000000772 0.000000160 40 1 0.000003352 -0.000000438 0.000001100 41 1 0.000002160 -0.000000303 0.000000700 42 1 -0.000000000 -0.000001091 -0.000000552 43 1 -0.000000885 -0.000001372 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001150 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 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= 2.91D-11 DEPred=-1.57D-12 R=-1.86D+01 Trust test=-1.86D+01 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.67740917D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08078 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 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-3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00002 -0.00002 -3.08787 D80 0.05481 -0.00000 0.00000 -0.00002 -0.00002 0.05479 D81 0.06415 -0.00000 0.00000 -0.00002 -0.00002 0.06413 D82 -3.07638 -0.00000 0.00000 -0.00002 -0.00002 -3.07640 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.434262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233574 5.343779 7.762171 2 9 0 -0.194411 7.364152 1.412222 3 9 0 2.991347 10.101034 4.849272 4 8 0 2.755390 5.899210 5.089572 5 1 0 1.812191 5.708050 5.018231 6 7 0 4.877955 6.224329 1.533471 7 7 0 4.822025 8.232277 2.564653 8 7 0 4.703352 7.230565 3.463963 9 7 0 1.900427 7.716658 8.766761 10 7 0 -0.131170 9.169925 15.925976 11 6 0 4.927764 7.576513 1.427350 12 6 0 4.727054 6.045535 2.830286 13 6 0 4.437390 7.514117 4.849484 14 6 0 2.941737 7.292269 5.172581 15 6 0 2.057497 8.057054 4.146134 16 6 0 1.276719 7.346037 3.235941 17 6 0 0.554446 8.056570 2.294865 18 6 0 0.537349 9.448221 2.270984 19 6 0 1.343644 10.155236 3.146612 20 6 0 2.095433 9.442816 4.036932 21 6 0 2.587092 7.820919 6.500031 22 6 0 2.230950 7.104865 7.620928 23 6 0 1.795340 5.502574 9.373657 24 6 0 1.660192 6.847937 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083403 6.438393 12.146898 27 6 0 0.720687 6.909107 13.394995 28 6 0 0.549308 8.281626 13.593528 29 6 0 0.744357 9.176111 12.536722 30 6 0 1.106497 8.695387 11.293533 31 6 0 0.173848 8.771804 14.881149 32 1 0 5.052073 8.090975 0.489005 33 1 0 4.635067 5.108507 3.351011 34 1 0 1.258576 6.267408 3.203871 35 1 0 -0.148969 9.934295 1.583842 36 1 0 2.595200 8.894971 6.619388 37 1 0 1.646562 4.628499 9.985833 38 1 0 1.216337 5.374985 12.012066 39 1 0 0.571078 6.221920 14.214372 40 1 0 0.611027 10.236049 12.695253 41 1 0 1.258923 9.376327 10.469665 42 1 0 4.715618 8.544810 5.032924 43 1 0 5.023333 6.850333 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092169 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154135 4.670012 7 N 6.485191 5.219805 3.473200 4.011159 4.631509 8 N 5.304182 5.311832 3.617959 2.865251 3.618371 9 N 2.598219 7.655185 4.714029 4.189964 4.253677 10 N 9.320897 14.625795 11.546014 11.681501 11.607761 11 C 7.236968 5.126597 4.672522 4.576507 5.108070 12 C 5.570762 5.288712 4.851397 3.002206 3.660250 13 C 4.248637 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479171 17 C 6.330098 1.348810 4.079622 4.160378 3.809750 18 C 7.062348 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540631 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670654 4.151783 2.852438 2.983367 23 C 1.677543 8.414810 6.560969 4.408220 4.360302 24 C 2.557209 8.556301 6.030203 4.879667 4.868673 25 C 3.983338 9.783435 7.036878 6.335878 6.299929 26 C 4.663357 10.850028 8.385137 7.272696 7.202945 27 C 6.038856 12.026277 9.400728 8.610457 8.532531 28 C 6.743324 12.238427 9.259363 9.102745 9.041785 29 C 6.300863 11.310127 8.062340 8.381072 8.348378 30 C 4.997409 10.055091 6.859810 7.001899 6.985814 31 C 8.165395 13.547291 10.504461 10.525737 10.456954 32 H 8.269822 5.376448 5.224831 5.589615 6.057149 33 H 5.028007 5.671921 5.465521 2.679737 3.332823 34 H 4.752031 2.554217 4.517359 2.435547 1.977694 35 H 8.057362 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185847 7.625047 5.178569 5.086249 38 H 4.370052 10.876750 8.763094 7.110867 7.027069 39 H 6.720560 12.875781 10.421628 9.388149 9.293731 40 H 7.134582 11.670618 8.200218 9.014036 8.993455 41 H 4.953980 9.391396 5.925817 6.578386 6.593974 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905507 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312974 13 C 3.585191 2.425727 1.439029 4.671430 12.095541 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635810 12.033013 16 C 4.138301 3.715541 3.436152 5.578202 12.897507 17 C 4.757054 4.279707 4.388906 6.619112 13.693678 18 C 5.456947 4.463542 4.867933 6.859403 13.674179 19 C 5.526809 4.016912 4.465652 6.151646 12.901862 20 C 4.936436 3.326757 3.467504 5.038743 12.098826 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935656 6.809329 2.298158 7.752018 24 C 8.845346 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431134 5.370337 26 C 11.273388 10.441012 9.440599 3.704972 4.818494 27 C 12.587595 11.656246 10.704688 4.844015 3.498975 28 C 12.977466 11.827707 10.998586 5.044045 2.586975 29 C 12.119042 10.814821 10.088297 4.204653 3.500518 30 C 10.751225 9.498051 8.739864 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603866 14.047842 34 H 3.986477 4.119161 3.586335 5.784292 13.122802 35 H 6.247908 5.345057 5.864301 7.791808 14.362499 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658295 3.329761 7.685713 38 H 11.132376 10.508032 9.416609 4.059978 5.615695 39 H 13.392328 12.562964 11.561330 5.803265 3.480441 40 H 12.604997 11.152429 10.535500 4.841790 3.482104 41 H 10.143375 8.746072 8.096187 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939041 43 H 4.000194 3.234112 2.078038 4.614613 11.875699 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709538 3.552691 2.554554 1.394135 17 C 4.484300 4.662789 4.679486 3.816354 2.384609 18 C 4.846726 5.426299 5.059619 4.341483 2.786105 19 C 4.738310 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190650 5.612030 4.708107 5.824181 24 C 8.969955 7.610524 5.671269 4.773333 5.745740 25 C 10.326186 9.035969 6.991595 6.140968 7.019844 26 C 11.444786 10.011482 8.103003 7.267985 8.220775 27 C 12.703128 11.331805 9.338398 8.525724 9.415215 28 C 12.949283 11.760146 9.600238 8.809931 9.569656 29 C 11.978219 10.948848 8.688748 7.912516 8.566130 30 C 10.639338 9.578972 7.349559 6.542392 7.238590 31 C 14.318978 13.167669 10.972414 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495588 3.790407 2.785532 2.174619 35 H 5.599717 6.360163 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651596 6.784242 38 H 11.430557 9.852911 8.139635 7.309688 8.353079 39 H 13.576582 12.120259 10.213681 9.408489 10.341498 40 H 12.356091 11.481274 9.143635 8.407653 8.940231 41 H 9.922862 9.026750 6.719890 5.935845 6.508859 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664217 6.081242 5.487401 4.281285 23 C 6.429531 7.627057 8.221838 7.786358 6.640496 24 C 6.543467 7.632151 7.996569 7.391336 6.289054 25 C 7.848109 8.849337 9.095727 8.427536 7.403941 26 C 8.959148 9.998042 10.338806 9.741036 8.707601 27 C 10.183637 11.160520 11.411588 10.768230 9.791985 28 C 10.425165 11.300905 11.382490 10.643281 9.750251 29 C 9.494056 10.304614 10.271429 9.460020 8.610631 30 C 8.171567 9.038190 9.071774 8.280079 7.361719 31 C 11.783887 12.612334 12.633524 11.873570 11.033576 32 H 4.727990 4.846748 5.039871 5.007644 4.812170 33 H 4.037113 5.143733 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686816 37 H 7.285797 8.490900 9.164004 8.798382 7.666065 38 H 8.994947 10.102129 10.580216 10.072899 8.995712 39 H 11.058369 12.059887 12.371527 11.771285 10.783234 40 H 9.913319 10.626448 10.454257 9.577045 8.820386 41 H 7.513266 8.310560 8.230687 7.364848 6.487236 42 H 4.061063 5.005067 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716508 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291258 6.670202 7.267158 8.716179 34 H 3.878533 4.599699 6.240139 6.583228 7.950673 35 H 6.010100 7.079272 9.170697 8.914641 9.955212 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902659 4.610815 3.394535 41 H 4.465571 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865849 6.051875 5.870071 7.065288 43 H 2.813236 3.526821 5.232943 5.433393 6.755129 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840616 11.518277 33 H 9.578650 10.929142 11.474810 10.773129 9.402137 34 H 8.946376 10.225464 10.606842 9.789130 8.447534 35 H 11.194562 12.223396 12.142959 11.015373 9.868596 36 H 6.234875 7.305224 7.293866 6.206407 4.909552 37 H 2.874555 4.204855 5.250216 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260666 9.410592 9.524251 8.513310 7.227977 43 H 7.753551 9.007574 9.373750 8.572756 7.247288 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991974 5.008644 3.572869 0.000000 35 H 13.351927 5.625596 7.021261 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580272 10.666582 7.292628 6.987958 10.097963 38 H 4.566924 12.444694 9.315182 8.853389 11.462950 39 H 2.665387 14.558791 11.651966 11.032038 13.184479 40 H 2.667073 13.164981 11.392956 10.308043 11.141459 41 H 4.583015 10.754241 8.960350 7.902983 9.013953 42 H 10.847430 4.578904 3.826683 4.525830 6.122993 43 H 10.749843 5.144614 2.779309 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585783 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103897 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426221 10.337893 8.855464 43 H 3.372047 6.051967 7.701656 9.822269 9.108611 41 42 43 41 H 0.000000 42 H 6.496023 0.000000 43 H 6.740266 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827194549 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475276925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000020 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2481 2403. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001087 -0.000000223 -0.000000561 2 9 -0.000001811 0.000002707 0.000000658 3 9 0.000000850 -0.000000035 0.000000326 4 8 -0.000001544 0.000000073 -0.000000588 5 1 -0.000001714 0.000000662 -0.000000328 6 7 -0.000002451 -0.000000343 -0.000001175 7 7 -0.000000922 -0.000000554 -0.000000647 8 7 -0.000001290 -0.000000726 -0.000000905 9 7 0.000000652 -0.000000271 0.000000097 10 7 0.000003703 -0.000000759 0.000001069 11 6 -0.000001691 -0.000000362 -0.000000847 12 6 -0.000002154 -0.000000563 -0.000001095 13 6 -0.000000682 -0.000000872 -0.000000683 14 6 -0.000000737 -0.000000067 -0.000000281 15 6 -0.000000555 0.000000725 0.000000137 16 6 -0.000001271 0.000001398 0.000000197 17 6 -0.000001123 0.000002078 0.000000617 18 6 -0.000000309 0.000002055 0.000000935 19 6 0.000000385 0.000001348 0.000000859 20 6 0.000000272 0.000000756 0.000000475 21 6 0.000000029 -0.000000166 -0.000000112 22 6 -0.000000062 -0.000000221 -0.000000129 23 6 -0.000000492 -0.000000374 -0.000000386 24 6 0.000000411 -0.000000373 0.000000007 25 6 0.000001118 -0.000000443 0.000000197 26 6 0.000000909 -0.000000592 0.000000069 27 6 0.000001576 -0.000000655 0.000000279 28 6 0.000002462 -0.000000624 0.000000640 29 6 0.000002660 -0.000000486 0.000000819 30 6 0.000001995 -0.000000409 0.000000580 31 6 0.000003128 -0.000000688 0.000000895 32 1 -0.000001657 -0.000000212 -0.000000766 33 1 -0.000002577 -0.000000643 -0.000001341 34 1 -0.000001926 0.000001415 -0.000000038 35 1 -0.000000225 0.000002648 0.000001256 36 1 0.000000690 -0.000000180 0.000000182 37 1 -0.000000837 -0.000000420 -0.000000536 38 1 0.000000238 -0.000000643 -0.000000236 39 1 0.000001413 -0.000000775 0.000000165 40 1 0.000003347 -0.000000437 0.000001098 41 1 0.000002153 -0.000000298 0.000000697 42 1 -0.000000003 -0.000001077 -0.000000554 43 1 -0.000000869 -0.000001374 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003703 RMS 0.000001150 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 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= -4.55D-12 DEPred=-1.43D-12 R= 3.17D+00 Trust test= 3.17D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.04305731D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 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1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 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2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23535 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24378 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08787 0.00000 0.00000 0.00002 0.00002 -3.08785 D80 0.05479 0.00000 0.00000 0.00001 0.00001 0.05480 D81 0.06413 0.00000 0.00000 0.00002 0.00002 0.06414 D82 -3.07640 0.00000 0.00000 0.00002 0.00002 -3.07639 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.761696D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233568 5.343779 7.762170 2 9 0 -0.194407 7.364159 1.412215 3 9 0 2.991349 10.101033 4.849274 4 8 0 2.755384 5.899210 5.089571 5 1 0 1.812184 5.708052 5.018230 6 7 0 4.877956 6.224326 1.533474 7 7 0 4.822029 8.232274 2.564656 8 7 0 4.703350 7.230562 3.463966 9 7 0 1.900425 7.716658 8.766761 10 7 0 -0.131164 9.169924 15.925978 11 6 0 4.927769 7.576510 1.427353 12 6 0 4.727051 6.045532 2.830288 13 6 0 4.437388 7.514114 4.849486 14 6 0 2.941733 7.292269 5.172581 15 6 0 2.057497 8.057056 4.146133 16 6 0 1.276719 7.346040 3.235938 17 6 0 0.554449 8.056576 2.294861 18 6 0 0.537355 9.448227 2.270980 19 6 0 1.343649 10.155240 3.146610 20 6 0 2.095436 9.442817 4.036931 21 6 0 2.587088 7.820918 6.500031 22 6 0 2.230946 7.104865 7.620927 23 6 0 1.795335 5.502574 9.373656 24 6 0 1.660190 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083420 6.438394 12.146902 27 6 0 0.720706 6.909107 13.395000 28 6 0 0.549310 8.281625 13.593529 29 6 0 0.744342 9.176110 12.536719 30 6 0 1.106480 8.695386 11.293530 31 6 0 0.173853 8.771803 14.881151 32 1 0 5.052082 8.090971 0.489009 33 1 0 4.635060 5.108504 3.351012 34 1 0 1.258574 6.267412 3.203867 35 1 0 -0.148961 9.934302 1.583837 36 1 0 2.595197 8.894971 6.619388 37 1 0 1.646556 4.628499 9.985832 38 1 0 1.216368 5.374987 12.012074 39 1 0 0.571111 6.221922 14.214381 40 1 0 0.611000 10.236046 12.695247 41 1 0 1.258893 9.376325 10.469659 42 1 0 4.715617 8.544807 5.032926 43 1 0 5.023328 6.850329 5.481707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092173 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154135 4.670014 7 N 6.485190 5.219806 3.473202 4.011160 4.631511 8 N 5.304181 5.311832 3.617960 2.865251 3.618372 9 N 2.598219 7.655189 4.714029 4.189964 4.253677 10 N 9.320897 14.625802 11.546014 11.681501 11.607762 11 C 7.236968 5.126598 4.672523 4.576508 5.108072 12 C 5.570760 5.288711 4.851397 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479172 17 C 6.330101 1.348810 4.079622 4.160378 3.809751 18 C 7.062350 2.369872 3.618818 5.045753 4.812637 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694515 22 C 1.766743 6.670657 4.151783 2.852438 2.983367 23 C 1.677543 8.414815 6.560969 4.408220 4.360303 24 C 2.557208 8.556306 6.030203 4.879667 4.868673 25 C 3.983338 9.783441 7.036878 6.335878 6.299930 26 C 4.663357 10.850041 8.385136 7.272696 7.202948 27 C 6.038856 12.026289 9.400727 8.610457 8.532534 28 C 6.743324 12.238434 9.259363 9.102746 9.041786 29 C 6.300863 11.310128 8.062341 8.381072 8.348376 30 C 4.997409 10.055090 6.859811 7.001899 6.985812 31 C 8.165395 13.547299 10.504461 10.525737 10.456955 32 H 8.269822 5.376450 5.224833 5.589616 6.057152 33 H 5.028005 5.671919 5.465521 2.679736 3.332822 34 H 4.752034 2.554217 4.517358 2.435547 1.977695 35 H 8.057365 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185852 7.625046 5.178570 5.086250 38 H 4.370052 10.876768 8.763092 7.110867 7.027075 39 H 6.720560 12.875798 10.421626 9.388150 9.293735 40 H 7.134582 11.670614 8.200219 9.014036 8.993451 41 H 4.953979 9.391388 5.925819 6.578386 6.593969 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905505 6.636982 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506866 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784113 14.312973 13 C 3.585191 2.425727 1.439029 4.671429 12.095539 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189735 2.854643 4.635812 12.033016 16 C 4.138301 3.715542 3.436151 5.578205 12.897512 17 C 4.757054 4.279708 4.388905 6.619115 13.693684 18 C 5.456948 4.463544 4.867933 6.859407 13.674185 19 C 5.526809 4.016914 4.465652 6.151648 12.901867 20 C 4.936437 3.326759 3.467504 5.038745 12.098829 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455291 7.935655 6.809327 2.298158 7.752018 24 C 8.845346 7.970601 6.993618 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273384 10.441008 9.440594 3.704971 4.818494 27 C 12.587592 11.656243 10.704683 4.844014 3.498975 28 C 12.977465 11.827706 10.998584 5.044045 2.586975 29 C 12.119043 10.814823 10.088298 4.204654 3.500518 30 C 10.751226 9.498053 8.739866 2.823618 4.818354 31 C 14.379803 13.175458 12.379172 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603865 14.047840 34 H 3.986477 4.119161 3.586334 5.784295 13.122807 35 H 6.247908 5.345058 5.864300 7.791811 14.362507 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658294 3.329761 7.685712 38 H 11.132370 10.508025 9.416600 4.059977 5.615696 39 H 13.392324 12.562958 11.561323 5.803264 3.480441 40 H 12.604999 11.152433 10.535504 4.841791 3.482103 41 H 10.143378 8.746077 8.096192 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939039 43 H 4.000195 3.234112 2.078038 4.614610 11.875695 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816354 2.384609 18 C 4.846727 5.426299 5.059619 4.341483 2.786106 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279615 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566056 2.556314 3.607069 23 C 8.789601 7.190648 5.612027 4.708107 5.824183 24 C 8.969954 7.610522 5.671266 4.773333 5.745742 25 C 10.326185 9.035967 6.991592 6.140968 7.019847 26 C 11.444783 10.011478 8.102997 7.267984 8.220779 27 C 12.703125 11.331801 9.338392 8.525723 9.415219 28 C 12.949283 11.760144 9.600235 8.809931 9.569659 29 C 11.978221 10.948849 8.688749 7.912516 8.566131 30 C 10.639340 9.578973 7.349561 6.542393 7.238590 31 C 14.318977 13.167667 10.972412 10.203260 10.922436 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281674 3.495587 3.790407 2.785532 2.174619 35 H 5.599719 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519016 5.651596 6.784244 38 H 11.430552 9.852904 8.139625 7.309687 8.353085 39 H 13.576577 12.120253 10.213673 9.408488 10.341503 40 H 12.356094 11.481276 9.143639 8.407654 8.940230 41 H 9.922866 9.026754 6.719896 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676603 4.973370 4.270904 2.989839 22 C 4.494090 5.664219 6.081244 5.487403 4.281286 23 C 6.429535 7.627061 8.221842 7.786361 6.640498 24 C 6.543470 7.632156 7.996574 7.391339 6.289055 25 C 7.848113 8.849342 9.095732 8.427539 7.403943 26 C 8.959156 9.998052 10.338816 9.741043 8.707604 27 C 10.183645 11.160530 11.411598 10.768237 9.791988 28 C 10.425169 11.300911 11.382496 10.643285 9.750254 29 C 9.494057 10.304614 10.271430 9.460021 8.610632 30 C 8.171567 9.038189 9.071773 8.280079 7.361719 31 C 11.783892 12.612340 12.633530 11.873574 11.033578 32 H 4.727992 4.846750 5.039874 5.007646 4.812172 33 H 4.037111 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686816 37 H 7.285800 8.490904 9.164008 8.798384 7.666067 38 H 8.994958 10.102143 10.580229 10.072907 8.995716 39 H 11.058379 12.059900 12.371540 11.771293 10.783238 40 H 9.913317 10.626445 10.454254 9.577044 8.820386 41 H 7.513261 8.310554 8.230681 7.364844 6.487235 42 H 4.061063 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272997 33 H 4.633325 5.291257 6.670200 7.267156 8.716176 34 H 3.878534 4.599701 6.240143 6.583232 7.950677 35 H 6.010101 7.079274 9.170702 8.914645 9.955218 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638570 3.393261 40 H 6.936748 6.178774 5.902658 4.610815 3.394535 41 H 4.465572 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051873 5.870069 7.065285 43 H 2.813235 3.526819 5.232939 5.433389 6.755125 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425288 13.664635 13.857841 12.840618 11.518279 33 H 9.578645 10.929137 11.474807 10.773129 9.402137 34 H 8.946384 10.225472 10.606846 9.789130 8.447534 35 H 11.194574 12.223408 12.142966 11.015374 9.868595 36 H 6.234874 7.305224 7.293867 6.206408 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260659 9.410585 9.524248 8.513312 7.227980 43 H 7.753541 9.007565 9.373746 8.572758 7.247290 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991979 5.008646 3.572867 0.000000 35 H 13.351935 5.625599 7.021260 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828154 37 H 6.580271 10.666582 7.292626 6.987962 10.097967 38 H 4.566925 12.444690 9.315173 8.853401 11.462966 39 H 2.665387 14.558788 11.651960 11.032048 13.184495 40 H 2.667073 13.164985 11.392957 10.308041 11.141455 41 H 4.583015 10.754245 8.960353 7.902978 9.013946 42 H 10.847427 4.578904 3.826683 4.525829 6.122992 43 H 10.749838 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585781 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530818 6.313310 4.946017 4.292149 0.000000 41 H 4.103900 4.788133 4.288538 4.944314 2.472272 42 H 2.671266 7.020533 8.426209 10.337884 8.855470 43 H 3.372047 6.051964 7.701641 9.822257 9.108616 41 42 43 41 H 0.000000 42 H 6.496031 0.000000 43 H 6.740274 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826154482 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474236874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000015 0.000008 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1327. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2813 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1327. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2876 225. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001058 -0.000000250 -0.000000620 2 9 -0.000001816 0.000002714 0.000000678 3 9 0.000000829 -0.000000057 0.000000284 4 8 -0.000001578 0.000000074 -0.000000574 5 1 -0.000001690 0.000000665 -0.000000339 6 7 -0.000002461 -0.000000367 -0.000001141 7 7 -0.000000961 -0.000000562 -0.000000684 8 7 -0.000001241 -0.000000684 -0.000000833 9 7 0.000000635 -0.000000215 0.000000098 10 7 0.000003680 -0.000000742 0.000001114 11 6 -0.000001678 -0.000000342 -0.000000835 12 6 -0.000002172 -0.000000596 -0.000001180 13 6 -0.000000671 -0.000000875 -0.000000715 14 6 -0.000000661 -0.000000109 -0.000000361 15 6 -0.000000600 0.000000869 0.000000111 16 6 -0.000001288 0.000001375 0.000000211 17 6 -0.000001114 0.000002071 0.000000589 18 6 -0.000000221 0.000002233 0.000001011 19 6 0.000000424 0.000000993 0.000000912 20 6 0.000000190 0.000000902 0.000000416 21 6 0.000000020 -0.000000122 -0.000000087 22 6 -0.000000084 -0.000000245 -0.000000139 23 6 -0.000000513 -0.000000361 -0.000000322 24 6 0.000000413 -0.000000417 0.000000038 25 6 0.000001113 -0.000000458 0.000000210 26 6 0.000000893 -0.000000595 0.000000079 27 6 0.000001546 -0.000000612 0.000000292 28 6 0.000002434 -0.000000582 0.000000706 29 6 0.000002671 -0.000000517 0.000000864 30 6 0.000002005 -0.000000378 0.000000613 31 6 0.000003192 -0.000000753 0.000000735 32 1 -0.000001664 -0.000000212 -0.000000759 33 1 -0.000002563 -0.000000635 -0.000001338 34 1 -0.000001916 0.000001400 -0.000000036 35 1 -0.000000230 0.000002625 0.000001263 36 1 0.000000696 -0.000000166 0.000000176 37 1 -0.000000835 -0.000000445 -0.000000524 38 1 0.000000212 -0.000000652 -0.000000244 39 1 0.000001391 -0.000000774 0.000000142 40 1 0.000003374 -0.000000450 0.000001093 41 1 0.000002181 -0.000000294 0.000000692 42 1 -0.000000002 -0.000001079 -0.000000551 43 1 -0.000000882 -0.000001376 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003680 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000040 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 Trust test= 0.00D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.86748517D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 -0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00001 -0.00001 -0.11288 D20 1.75915 -0.00000 0.00000 -0.00001 -0.00001 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24445 D24 2.93116 0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83855 D26 0.00799 -0.00000 0.00000 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0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10488 D46 -3.02667 -0.00000 0.00000 -0.00001 -0.00001 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 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0.00000 -0.00009 -0.00009 0.06406 D82 -3.07639 -0.00000 0.00000 -0.00008 -0.00008 -3.07647 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.227858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233602 5.343779 7.762176 2 9 0 -0.194429 7.364119 1.412251 3 9 0 2.991339 10.101035 4.849265 4 8 0 2.755418 5.899210 5.089576 5 1 0 1.812220 5.708041 5.018239 6 7 0 4.877954 6.224345 1.533461 7 7 0 4.822008 8.232294 2.564640 8 7 0 4.703357 7.230581 3.463953 9 7 0 1.900439 7.716657 8.766762 10 7 0 -0.131196 9.169931 15.925964 11 6 0 4.927744 7.576531 1.427338 12 6 0 4.727068 6.045551 2.830277 13 6 0 4.437402 7.514131 4.849476 14 6 0 2.941753 7.292270 5.172583 15 6 0 2.057498 8.057046 4.146141 16 6 0 1.276717 7.346020 3.235957 17 6 0 0.554431 8.056545 2.294885 18 6 0 0.537322 9.448196 2.271002 19 6 0 1.343620 10.155219 3.146621 20 6 0 2.095423 9.442807 4.036935 21 6 0 2.587108 7.820919 6.500033 22 6 0 2.230968 7.104865 7.620930 23 6 0 1.795359 5.502574 9.373660 24 6 0 1.660203 6.847936 9.749144 25 6 0 1.278791 7.323853 11.084017 26 6 0 1.083325 6.438388 12.146877 27 6 0 0.720603 6.909104 13.394972 28 6 0 0.549296 8.281630 13.593521 29 6 0 0.744426 9.176120 12.536734 30 6 0 1.106572 8.695394 11.293548 31 6 0 0.173829 8.771809 14.881139 32 1 0 5.052038 8.090993 0.488991 33 1 0 4.635098 5.108522 3.351004 34 1 0 1.258583 6.267391 3.203890 35 1 0 -0.149007 9.934263 1.583866 36 1 0 2.595211 8.894972 6.619389 37 1 0 1.646590 4.628497 9.985836 38 1 0 1.216197 5.374974 12.012033 39 1 0 0.570930 6.221913 14.214334 40 1 0 0.611153 10.236062 12.695278 41 1 0 1.259059 9.376338 10.469695 42 1 0 4.715623 8.544827 5.032914 43 1 0 5.023354 6.850352 5.481692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092154 0.000000 3 F 5.629449 5.427052 0.000000 4 O 2.779133 4.936626 4.215299 0.000000 5 H 2.799899 4.446615 4.551622 0.965017 0.000000 6 N 6.823847 5.200273 5.438988 4.154134 4.670008 7 N 6.485194 5.219806 3.473190 4.011157 4.631504 8 N 5.304189 5.311837 3.617954 2.865251 3.618370 9 N 2.598218 7.655167 4.714033 4.189964 4.253673 10 N 9.320898 14.625759 11.546014 11.681501 11.607756 11 C 7.236971 5.126598 4.672512 4.576505 5.108064 12 C 5.570770 5.288719 4.851393 3.002207 3.660250 13 C 4.248645 5.769825 2.963641 2.344076 3.190928 14 C 3.317241 4.897029 2.827747 1.407916 1.951781 15 C 4.524216 3.609083 2.354640 2.456302 2.517646 16 C 5.040957 2.343182 3.623920 2.777719 2.479167 17 C 6.330085 1.348810 4.079622 4.160378 3.809746 18 C 7.062336 2.369872 3.618818 5.045753 4.812634 19 C 6.726467 3.628205 2.370003 4.886907 4.847673 20 C 5.540626 4.056271 1.376884 3.755094 3.871904 21 C 2.802533 5.816455 2.843830 2.389704 2.694516 22 C 1.766743 6.670642 4.151786 2.852439 2.983365 23 C 1.677544 8.414787 6.560972 4.408220 4.360297 24 C 2.557209 8.556278 6.030207 4.879667 4.868668 25 C 3.983338 9.783407 7.036881 6.335879 6.299925 26 C 4.663358 10.849969 8.385144 7.272696 7.202928 27 C 6.038858 12.026218 9.400733 8.610457 8.532516 28 C 6.743326 12.238395 9.259365 9.102746 9.041781 29 C 6.300864 11.310125 8.062337 8.381073 8.348384 30 C 4.997410 10.055095 6.859807 7.001900 6.985822 31 C 8.165396 13.547257 10.504461 10.525737 10.456949 32 H 8.269823 5.376446 5.224819 5.589612 6.057142 33 H 5.028018 5.671931 5.465520 2.679742 3.332827 34 H 4.752020 2.554217 4.517359 2.435547 1.977688 35 H 8.057349 2.576268 4.533477 6.083366 5.788116 36 H 3.748025 6.102450 2.178266 3.367579 3.651477 37 H 2.408501 9.185823 7.625050 5.178568 5.086243 38 H 4.370054 10.876669 8.763106 7.110867 7.027042 39 H 6.720561 12.875704 10.421636 9.388149 9.293709 40 H 7.134583 11.670635 8.200210 9.014037 8.993468 41 H 4.953981 9.391429 5.925809 6.578388 6.593994 42 H 4.884261 6.213846 2.329949 3.293160 4.059226 43 H 3.905520 6.636984 3.885355 2.490373 3.439628 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963243 6.875155 6.017673 0.000000 10 N 15.521347 14.280699 13.506875 7.582461 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438328 12 C 1.317751 2.204864 1.344026 6.784119 14.312983 13 C 3.585191 2.425727 1.439029 4.671438 12.095551 14 C 4.258233 3.349682 2.454887 3.765974 11.340363 15 C 4.259092 3.189729 2.854644 4.635803 12.033001 16 C 4.138303 3.715540 3.436155 5.578190 12.897486 17 C 4.757056 4.279705 4.388909 6.619097 13.693649 18 C 5.456947 4.463539 4.867935 6.859389 13.674149 19 C 5.526805 4.016905 4.465651 6.151635 12.901840 20 C 4.936432 3.326750 3.467502 5.038737 12.098814 21 C 5.697707 4.544373 3.747638 2.370747 9.902382 22 C 6.696203 5.792293 4.838281 1.340324 8.877944 23 C 8.455298 7.935661 6.809338 2.298158 7.752020 24 C 8.845352 7.970606 6.993628 1.333216 6.837680 25 C 10.265282 9.271431 8.354742 2.431134 5.370337 26 C 11.273404 10.441030 9.440623 3.704973 4.818494 27 C 12.587610 11.656262 10.704710 4.844016 3.498974 28 C 12.977471 11.827710 10.998594 5.044045 2.586975 29 C 12.119037 10.814811 10.088290 4.204651 3.500518 30 C 10.751219 9.498040 8.739856 2.823615 4.818354 31 C 14.379808 13.175462 12.379181 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226647 2.126159 6.603875 14.047855 34 H 3.986482 4.119161 3.586340 5.784280 13.122781 35 H 6.247909 5.345055 5.864303 7.791790 14.362461 36 H 6.181410 4.673195 4.143820 2.546045 9.701610 37 H 9.188640 8.839954 7.658304 3.329761 7.685718 38 H 11.132402 10.508062 9.416646 4.059981 5.615694 39 H 13.392349 12.562988 11.561360 5.803266 3.480441 40 H 12.604985 11.152408 10.535483 4.841787 3.482104 41 H 10.143360 8.746046 8.096164 2.462903 5.634384 42 H 4.202042 2.490255 2.046712 4.748973 11.939051 43 H 4.000194 3.234114 2.078038 4.614625 11.875717 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248744 3.198133 1.546153 0.000000 15 C 3.982600 3.592243 2.540350 1.555754 0.000000 16 C 4.080960 3.709544 3.552694 2.554555 1.394135 17 C 4.484298 4.662793 4.679489 3.816355 2.384609 18 C 4.846722 5.426302 5.059621 4.341483 2.786105 19 C 4.738303 5.332651 4.409824 3.854222 2.431253 20 C 4.279607 4.463511 3.140841 2.575030 1.390575 21 C 5.592007 4.604180 2.498409 1.472198 2.424263 22 C 6.771681 5.504818 3.566064 2.556314 3.607063 23 C 8.789606 7.190660 5.612040 4.708108 5.824173 24 C 8.969958 7.610532 5.671279 4.773334 5.745732 25 C 10.326188 9.035978 6.991605 6.140969 7.019835 26 C 11.444800 10.011504 8.103032 7.267988 8.220757 27 C 12.703140 11.331825 9.338424 8.525726 9.415197 28 C 12.949286 11.760155 9.600248 8.809931 9.569645 29 C 11.978210 10.948845 8.688741 7.912513 8.566127 30 C 10.639329 9.578967 7.349549 6.542390 7.238589 31 C 14.318979 13.167678 10.972424 10.203260 10.922421 32 H 1.077318 3.125869 4.441213 5.198778 4.726856 33 H 3.142801 1.075935 2.841031 3.309732 3.996255 34 H 4.281674 3.495596 3.790410 2.785532 2.174619 35 H 5.599715 6.360167 6.128327 5.423265 3.867539 36 H 5.842636 5.198210 2.903960 2.186777 2.666123 37 H 9.628331 7.918296 6.519027 5.651596 6.784234 38 H 11.430582 9.852945 8.139679 7.309695 8.353056 39 H 13.576601 12.120286 10.213717 9.408493 10.341475 40 H 12.356073 11.481262 9.143616 8.407649 8.940233 41 H 9.922841 9.026734 6.719862 5.935840 6.508868 42 H 3.739355 3.331384 1.083231 2.176010 2.844279 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811415 2.398479 1.384451 0.000000 20 C 2.389218 2.707603 2.355043 1.365795 0.000000 21 C 3.549204 4.676598 4.973365 4.270901 2.989838 22 C 4.494079 5.664206 6.081232 5.487394 4.281281 23 C 6.429516 7.627039 8.221821 7.786346 6.640490 24 C 6.543451 7.632132 7.996551 7.391323 6.289047 25 C 7.848092 8.849315 9.095705 8.427520 7.403933 26 C 8.959112 9.997995 10.338761 9.741006 8.707585 27 C 10.183602 11.160473 11.411542 10.768199 9.791968 28 C 10.425145 11.300879 11.382463 10.643262 9.750240 29 C 9.494054 10.304611 10.271425 9.460016 8.610627 30 C 8.171569 9.038192 9.071775 8.280078 7.361717 31 C 11.783866 12.612306 12.633495 11.873549 11.033564 32 H 4.727986 4.846743 5.039864 5.007634 4.812160 33 H 4.037122 5.143741 6.065554 6.028660 5.070156 34 H 1.079258 2.126780 3.392347 3.889179 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947821 4.854799 4.842462 3.900618 2.686816 37 H 7.285781 8.490880 9.163986 8.798370 7.666059 38 H 8.994898 10.102065 10.580156 10.072860 8.995693 39 H 11.058323 12.059826 12.371468 11.771245 10.783213 40 H 9.913328 10.626462 10.454268 9.577051 8.820387 41 H 7.513286 8.310588 8.230713 7.364864 6.487243 42 H 4.061066 5.005071 5.089443 4.185913 2.943432 43 H 4.396168 5.619779 6.097689 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516045 2.218351 1.403301 0.000000 25 C 4.792878 3.598273 2.551318 1.467603 0.000000 26 C 6.004965 4.716510 3.012221 2.499928 1.397113 27 C 7.201072 5.971523 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455525 5.537602 4.960287 3.745630 2.413882 30 C 5.092590 4.157183 3.788733 2.470788 1.398102 31 C 8.773314 7.727946 6.606784 5.678730 4.211372 32 H 6.502419 7.732751 9.810362 9.939828 11.272998 33 H 4.633330 5.291266 6.670216 7.267170 8.716191 34 H 3.878530 4.599690 6.240123 6.583212 7.950656 35 H 6.010096 7.079260 9.170677 8.914618 9.955185 36 H 1.080695 2.083325 4.442312 3.854863 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933636 38 H 6.184188 4.827428 2.704205 2.736315 2.159458 39 H 8.132173 6.856260 5.044681 4.638571 3.393261 40 H 6.936741 6.178770 5.902661 4.610815 3.394535 41 H 4.465563 3.770896 4.061399 2.659498 2.142540 42 H 2.684596 3.865854 6.051885 5.870082 7.065298 43 H 2.813239 3.526831 5.232960 5.433410 6.755147 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413045 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425300 13.664646 13.857840 12.840605 11.518266 33 H 9.578675 10.929166 11.474823 10.773130 9.402136 34 H 8.946339 10.225428 10.606823 9.789129 8.447537 35 H 11.194507 12.223340 12.142926 11.015368 9.868596 36 H 6.234880 7.305228 7.293866 6.206402 4.909546 37 H 2.874556 4.204857 5.250221 5.291678 4.305970 38 H 1.080133 2.124073 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866008 3.401500 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385327 2.139529 1.079662 42 H 8.260699 9.410621 9.524261 8.513299 7.227963 43 H 7.753595 9.007615 9.373768 8.572750 7.247278 31 32 33 34 35 31 C 0.000000 32 H 15.211652 0.000000 33 H 12.894441 4.154526 0.000000 34 H 11.991954 5.008643 3.572880 0.000000 35 H 13.351891 5.625590 7.021268 4.248733 0.000000 36 H 8.610155 6.653132 5.401915 4.511806 5.828152 37 H 6.580277 10.666584 7.292641 6.987941 10.097941 38 H 4.566923 12.444715 9.315219 8.853338 11.462877 39 H 2.665387 14.558806 11.651998 11.031991 13.184406 40 H 2.667073 13.164962 11.392948 10.308054 11.141472 41 H 4.583014 10.754220 8.960338 7.903004 9.013983 42 H 10.847440 4.578906 3.826682 4.525834 6.122996 43 H 10.749861 5.144616 2.779307 4.438663 7.173344 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585793 2.201804 0.000000 39 H 8.302177 4.645020 2.446182 0.000000 40 H 6.530807 6.313319 4.946017 4.292149 0.000000 41 H 4.103885 4.788141 4.288538 4.944314 2.472272 42 H 2.671264 7.020544 8.426271 10.337934 8.855438 43 H 3.372047 6.051982 7.701723 9.822325 9.108588 41 42 43 41 H 0.000000 42 H 6.495986 0.000000 43 H 6.740230 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355781 0.0584257 0.0556270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0830968886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0479051220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2291 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3041 2917. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001134 -0.000000166 -0.000000465 2 9 -0.000001815 0.000002689 0.000000621 3 9 0.000000913 -0.000000000 0.000000404 4 8 -0.000001484 0.000000099 -0.000000603 5 1 -0.000001754 0.000000653 -0.000000310 6 7 -0.000002436 -0.000000297 -0.000001236 7 7 -0.000000863 -0.000000554 -0.000000599 8 7 -0.000001376 -0.000000809 -0.000001040 9 7 0.000000674 -0.000000317 0.000000108 10 7 0.000003733 -0.000000779 0.000001009 11 6 -0.000001713 -0.000000392 -0.000000864 12 6 -0.000002113 -0.000000502 -0.000000949 13 6 -0.000000701 -0.000000867 -0.000000591 14 6 -0.000000852 -0.000000025 -0.000000207 15 6 -0.000000500 0.000000502 0.000000174 16 6 -0.000001222 0.000001420 0.000000190 17 6 -0.000001115 0.000002115 0.000000672 18 6 -0.000000418 0.000001860 0.000000851 19 6 0.000000331 0.000001762 0.000000775 20 6 0.000000333 0.000000584 0.000000525 21 6 0.000000048 -0.000000227 -0.000000154 22 6 -0.000000024 -0.000000210 -0.000000143 23 6 -0.000000452 -0.000000437 -0.000000500 24 6 0.000000398 -0.000000303 -0.000000013 25 6 0.000001119 -0.000000408 0.000000176 26 6 0.000000916 -0.000000615 0.000000071 27 6 0.000001598 -0.000000690 0.000000267 28 6 0.000002498 -0.000000681 0.000000569 29 6 0.000002657 -0.000000448 0.000000781 30 6 0.000001994 -0.000000439 0.000000528 31 6 0.000003047 -0.000000613 0.000001083 32 1 -0.000001649 -0.000000215 -0.000000777 33 1 -0.000002603 -0.000000654 -0.000001344 34 1 -0.000001943 0.000001451 -0.000000042 35 1 -0.000000219 0.000002675 0.000001247 36 1 0.000000684 -0.000000200 0.000000191 37 1 -0.000000846 -0.000000385 -0.000000549 38 1 0.000000261 -0.000000626 -0.000000231 39 1 0.000001425 -0.000000781 0.000000188 40 1 0.000003327 -0.000000418 0.000001103 41 1 0.000002130 -0.000000302 0.000000707 42 1 -0.000000005 -0.000001079 -0.000000559 43 1 -0.000000847 -0.000001371 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000049 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= 4.55D-13 DEPred=-2.23D-11 R=-2.04D-02 Trust test=-2.04D-02 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.81001430D-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: 0.46623 0.53377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 -0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 -0.00000 0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 -0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 -0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 0.00000 2.58098 R31 2.60205 -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 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.113334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233583 5.343779 7.762172 2 9 0 -0.194417 7.364140 1.412231 3 9 0 2.991344 10.101034 4.849270 4 8 0 2.755399 5.899210 5.089573 5 1 0 1.812200 5.708047 5.018235 6 7 0 4.877957 6.224335 1.533468 7 7 0 4.822021 8.232284 2.564649 8 7 0 4.703353 7.230571 3.463960 9 7 0 1.900431 7.716657 8.766761 10 7 0 -0.131178 9.169928 15.925972 11 6 0 4.927759 7.576520 1.427347 12 6 0 4.727059 6.045541 2.830284 13 6 0 4.437394 7.514122 4.849482 14 6 0 2.941741 7.292269 5.172581 15 6 0 2.057497 8.057051 4.146136 16 6 0 1.276718 7.346031 3.235946 17 6 0 0.554440 8.056561 2.294871 18 6 0 0.537339 9.448212 2.270990 19 6 0 1.343635 10.155230 3.146615 20 6 0 2.095429 9.442812 4.036932 21 6 0 2.587096 7.820919 6.500032 22 6 0 2.230956 7.104865 7.620929 23 6 0 1.795346 5.502574 9.373658 24 6 0 1.660196 6.847936 9.749144 25 6 0 1.278789 7.323853 11.084018 26 6 0 1.083376 6.438391 12.146891 27 6 0 0.720658 6.909106 13.394987 28 6 0 0.549304 8.281627 13.593526 29 6 0 0.744382 9.176114 12.536726 30 6 0 1.106524 8.695390 11.293538 31 6 0 0.173843 8.771806 14.881146 32 1 0 5.052064 8.090982 0.489001 33 1 0 4.635077 5.108513 3.351008 34 1 0 1.258578 6.267402 3.203877 35 1 0 -0.148983 9.934284 1.583850 36 1 0 2.595202 8.894971 6.619388 37 1 0 1.646572 4.628498 9.985834 38 1 0 1.216288 5.374981 12.012055 39 1 0 0.571026 6.221918 14.214359 40 1 0 0.611073 10.236054 12.695262 41 1 0 1.258971 9.376331 10.469676 42 1 0 4.715619 8.544816 5.032921 43 1 0 5.023339 6.850340 5.481700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092165 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799901 4.446619 4.551622 0.965017 0.000000 6 N 6.823844 5.200272 5.438992 4.154135 4.670012 7 N 6.485192 5.219807 3.473197 4.011159 4.631509 8 N 5.304185 5.311834 3.617957 2.865251 3.618372 9 N 2.598218 7.655180 4.714030 4.189964 4.253675 10 N 9.320897 14.625784 11.546014 11.681501 11.607759 11 C 7.236970 5.126599 4.672519 4.576507 5.108070 12 C 5.570765 5.288715 4.851395 3.002207 3.660251 13 C 4.248639 5.769823 2.963642 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951780 15 C 4.524220 3.609083 2.354640 2.456302 2.517647 16 C 5.040965 2.343182 3.623920 2.777719 2.479171 17 C 6.330094 1.348810 4.079622 4.160378 3.809749 18 C 7.062344 2.369872 3.618818 5.045753 4.812636 19 C 6.726473 3.628205 2.370003 4.886908 4.847675 20 C 5.540629 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816458 2.843828 2.389704 2.694515 22 C 1.766743 6.670651 4.151784 2.852439 2.983366 23 C 1.677544 8.414803 6.560970 4.408220 4.360300 24 C 2.557209 8.556294 6.030204 4.879667 4.868670 25 C 3.983338 9.783427 7.036879 6.335879 6.299927 26 C 4.663358 10.850009 8.385140 7.272696 7.202938 27 C 6.038857 12.026258 9.400729 8.610457 8.532525 28 C 6.743325 12.238417 9.259364 9.102746 9.041783 29 C 6.300863 11.310128 8.062339 8.381073 8.348380 30 C 4.997409 10.055094 6.859809 7.001900 6.985817 31 C 8.165395 13.547281 10.504461 10.525737 10.456952 32 H 8.269823 5.376450 5.224827 5.589615 6.057149 33 H 5.028011 5.671924 5.465520 2.679738 3.332824 34 H 4.752028 2.554217 4.517359 2.435547 1.977693 35 H 8.057358 2.576268 4.533478 6.083367 5.788118 36 H 3.748025 6.102451 2.178264 3.367579 3.651475 37 H 2.408502 9.185840 7.625048 5.178569 5.086246 38 H 4.370053 10.876724 8.763098 7.110867 7.027059 39 H 6.720561 12.875755 10.421630 9.388149 9.293723 40 H 7.134582 11.670626 8.200215 9.014037 8.993459 41 H 4.953980 9.391409 5.925814 6.578387 6.593981 42 H 4.884256 6.213843 2.329949 3.293160 4.059226 43 H 3.905511 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017670 0.000000 10 N 15.521344 14.280696 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784115 14.312977 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854643 4.635808 12.033010 16 C 4.138303 3.715542 3.436153 5.578199 12.897501 17 C 4.757056 4.279708 4.388907 6.619108 13.693669 18 C 5.456948 4.463543 4.867935 6.859399 13.674169 19 C 5.526808 4.016911 4.465651 6.151642 12.901855 20 C 4.936435 3.326755 3.467503 5.038742 12.098822 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838278 1.340324 8.877945 23 C 8.455294 7.935658 6.809332 2.298158 7.752019 24 C 8.845348 7.970603 6.993622 1.333216 6.837680 25 C 10.265279 9.271428 8.354737 2.431134 5.370337 26 C 11.273394 10.441018 9.440607 3.704972 4.818494 27 C 12.587600 11.656251 10.704695 4.844015 3.498975 28 C 12.977468 11.827707 10.998588 5.044045 2.586975 29 C 12.119040 10.814817 10.088294 4.204652 3.500518 30 C 10.751223 9.498047 8.739861 2.823616 4.818354 31 C 14.379805 13.175459 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603869 14.047846 34 H 3.986480 4.119162 3.586337 5.784289 13.122796 35 H 6.247910 5.345058 5.864302 7.791802 14.362487 36 H 6.181412 4.673198 4.143821 2.546044 9.701610 37 H 9.188636 8.839951 7.658298 3.329761 7.685715 38 H 11.132385 10.508042 9.416621 4.059979 5.615695 39 H 13.392336 12.562972 11.561340 5.803265 3.480441 40 H 12.604992 11.152421 10.535493 4.841789 3.482103 41 H 10.143369 8.746063 8.096178 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748967 11.939043 43 H 4.000194 3.234113 2.078038 4.614616 11.875704 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982604 3.592242 2.540350 1.555754 0.000000 16 C 4.080962 3.709540 3.552692 2.554555 1.394135 17 C 4.484301 4.662791 4.679487 3.816355 2.384609 18 C 4.846726 5.426301 5.059620 4.341483 2.786105 19 C 4.738309 5.332651 4.409824 3.854222 2.431254 20 C 4.279612 4.463511 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789603 7.190654 5.612033 4.708107 5.824179 24 C 8.969956 7.610527 5.671271 4.773334 5.745738 25 C 10.326186 9.035972 6.991597 6.140968 7.019842 26 C 11.444791 10.011490 8.103012 7.267986 8.220769 27 C 12.703132 11.331812 9.338406 8.525725 9.415209 28 C 12.949284 11.760149 9.600240 8.809931 9.569653 29 C 11.978216 10.948847 8.688745 7.912515 8.566130 30 C 10.639335 9.578970 7.349555 6.542391 7.238590 31 C 14.318978 13.167672 10.972416 10.203260 10.922429 32 H 1.077318 3.125869 4.441213 5.198781 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996252 34 H 4.281675 3.495591 3.790408 2.785532 2.174619 35 H 5.599719 6.360165 6.128326 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666124 37 H 9.628329 7.918290 6.519021 5.651596 6.784240 38 H 11.430566 9.852923 8.139650 7.309691 8.353072 39 H 13.576588 12.120268 10.213693 9.408490 10.341491 40 H 12.356084 11.481269 9.143627 8.407652 8.940232 41 H 9.922854 9.026744 6.719879 5.935843 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811415 2.398479 1.384451 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973368 4.270903 2.989839 22 C 4.494086 5.664214 6.081239 5.487399 4.281284 23 C 6.429527 7.627052 8.221833 7.786354 6.640494 24 C 6.543463 7.632146 7.996564 7.391332 6.289052 25 C 7.848104 8.849331 9.095720 8.427531 7.403939 26 C 8.959137 9.998027 10.338791 9.741026 8.707596 27 C 10.183626 11.160505 11.411573 10.768220 9.791979 28 C 10.425159 11.300897 11.382482 10.643275 9.750248 29 C 9.494057 10.304614 10.271429 9.460019 8.610630 30 C 8.171569 9.038192 9.071775 8.280079 7.361719 31 C 11.783881 12.612325 12.633515 11.873563 11.033572 32 H 4.727990 4.846749 5.039871 5.007642 4.812167 33 H 4.037115 5.143735 6.065550 6.028658 5.070154 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947822 4.854801 4.842463 3.900619 2.686816 37 H 7.285792 8.490894 9.163998 8.798378 7.666063 38 H 8.994931 10.102107 10.580195 10.072885 8.995705 39 H 11.058354 12.059867 12.371507 11.771271 10.783227 40 H 9.913324 10.626454 10.454262 9.577048 8.820387 41 H 7.513274 8.310571 8.230697 7.364854 6.487239 42 H 4.061064 5.005069 5.089441 4.185912 2.943431 43 H 4.396168 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792878 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810361 9.939828 11.272998 33 H 4.633327 5.291261 6.670207 7.267162 8.716183 34 H 3.878532 4.599697 6.240135 6.583224 7.950668 35 H 6.010099 7.079268 9.170691 8.914633 9.955204 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827425 2.704205 2.736314 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902660 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051878 5.870074 7.065290 43 H 2.813237 3.526824 5.232948 5.433398 6.755134 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425294 13.664640 13.857841 12.840612 11.518273 33 H 9.578659 10.929150 11.474814 10.773129 9.402136 34 H 8.946364 10.225452 10.606837 9.789131 8.447537 35 H 11.194543 12.223377 12.142948 11.015372 9.868597 36 H 6.234877 7.305226 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260677 9.410601 9.524253 8.513304 7.227971 43 H 7.753565 9.007587 9.373755 8.572753 7.247283 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894433 4.154526 0.000000 34 H 11.991968 5.008646 3.572872 0.000000 35 H 13.351916 5.625597 7.021264 4.248734 0.000000 36 H 8.610156 6.653136 5.401913 4.511807 5.828153 37 H 6.580274 10.666584 7.292632 6.987953 10.097956 38 H 4.566924 12.444702 9.315194 8.853372 11.462925 39 H 2.665387 14.558796 11.651977 11.032023 13.184454 40 H 2.667073 13.164974 11.392953 10.308048 11.141465 41 H 4.583014 10.754234 8.960345 7.902992 9.013964 42 H 10.847432 4.578905 3.826682 4.525831 6.122994 43 H 10.749848 5.144615 2.779309 4.438662 7.173344 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585787 2.201806 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103893 4.788137 4.288538 4.944314 2.472272 42 H 2.671264 7.020537 8.426237 10.337906 8.855453 43 H 3.372047 6.051972 7.701678 9.822288 9.108602 41 42 43 41 H 0.000000 42 H 6.496009 0.000000 43 H 6.740252 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355783 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827915874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475998254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2508 1424. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2896 1245. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001098 -0.000000236 -0.000000506 2 9 -0.000001818 0.000002699 0.000000651 3 9 0.000000918 0.000000035 0.000000386 4 8 -0.000001578 0.000000084 -0.000000581 5 1 -0.000001700 0.000000649 -0.000000341 6 7 -0.000002458 -0.000000351 -0.000001149 7 7 -0.000000938 -0.000000577 -0.000000647 8 7 -0.000001279 -0.000000709 -0.000000865 9 7 0.000000643 -0.000000317 0.000000116 10 7 0.000003699 -0.000000763 0.000001057 11 6 -0.000001675 -0.000000365 -0.000000849 12 6 -0.000002163 -0.000000556 -0.000001143 13 6 -0.000000665 -0.000000868 -0.000000717 14 6 -0.000000726 -0.000000022 -0.000000274 15 6 -0.000000541 0.000000632 0.000000166 16 6 -0.000001241 0.000001399 0.000000237 17 6 -0.000001136 0.000002030 0.000000600 18 6 -0.000000348 0.000002008 0.000000889 19 6 0.000000371 0.000001621 0.000000828 20 6 0.000000236 0.000000586 0.000000467 21 6 0.000000005 -0.000000176 -0.000000054 22 6 -0.000000066 -0.000000189 -0.000000145 23 6 -0.000000482 -0.000000370 -0.000000425 24 6 0.000000430 -0.000000338 -0.000000062 25 6 0.000001112 -0.000000457 0.000000210 26 6 0.000000907 -0.000000597 0.000000050 27 6 0.000001572 -0.000000691 0.000000275 28 6 0.000002458 -0.000000623 0.000000647 29 6 0.000002674 -0.000000467 0.000000787 30 6 0.000002006 -0.000000407 0.000000573 31 6 0.000003126 -0.000000673 0.000000939 32 1 -0.000001657 -0.000000212 -0.000000763 33 1 -0.000002573 -0.000000640 -0.000001341 34 1 -0.000001923 0.000001431 -0.000000037 35 1 -0.000000217 0.000002649 0.000001260 36 1 0.000000695 -0.000000214 0.000000174 37 1 -0.000000834 -0.000000401 -0.000000550 38 1 0.000000234 -0.000000630 -0.000000230 39 1 0.000001412 -0.000000773 0.000000167 40 1 0.000003345 -0.000000431 0.000001102 41 1 0.000002152 -0.000000304 0.000000704 42 1 -0.000000001 -0.000001095 -0.000000554 43 1 -0.000000877 -0.000001372 -0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000019 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= -1.50D-11 DEPred=-2.11D-11 R= 7.10D-01 Trust test= 7.10D-01 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.72285404D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 -0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 -0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03512 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13755 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 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0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 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D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08789 0.00000 0.00000 0.00001 0.00001 -3.08789 D80 0.05476 0.00000 0.00000 0.00001 0.00001 0.05477 D81 0.06410 0.00000 0.00000 0.00001 0.00001 0.06411 D82 -3.07643 0.00000 0.00000 0.00001 0.00001 -3.07642 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000005 0.000004 NO Predicted change in Energy=-3.207968D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233580 5.343780 7.762172 2 9 0 -0.194413 7.364143 1.412225 3 9 0 2.991342 10.101034 4.849271 4 8 0 2.755395 5.899210 5.089573 5 1 0 1.812196 5.708048 5.018233 6 7 0 4.877958 6.224333 1.533470 7 7 0 4.822023 8.232282 2.564651 8 7 0 4.703352 7.230569 3.463962 9 7 0 1.900429 7.716657 8.766761 10 7 0 -0.131174 9.169926 15.925974 11 6 0 4.927762 7.576518 1.427349 12 6 0 4.727058 6.045539 2.830286 13 6 0 4.437391 7.514121 4.849483 14 6 0 2.941738 7.292270 5.172581 15 6 0 2.057496 8.057052 4.146135 16 6 0 1.276719 7.346032 3.235943 17 6 0 0.554443 8.056564 2.294867 18 6 0 0.537342 9.448215 2.270986 19 6 0 1.343636 10.155232 3.146613 20 6 0 2.095429 9.442813 4.036932 21 6 0 2.587093 7.820919 6.500031 22 6 0 2.230953 7.104865 7.620928 23 6 0 1.795344 5.502574 9.373657 24 6 0 1.660195 6.847936 9.749144 25 6 0 1.278789 7.323853 11.084019 26 6 0 1.083383 6.438391 12.146893 27 6 0 0.720666 6.909106 13.394990 28 6 0 0.549307 8.281627 13.593527 29 6 0 0.744377 9.176114 12.536726 30 6 0 1.106518 8.695389 11.293538 31 6 0 0.173846 8.771805 14.881148 32 1 0 5.052070 8.090979 0.489004 33 1 0 4.635073 5.108511 3.351010 34 1 0 1.258578 6.267403 3.203873 35 1 0 -0.148978 9.934286 1.583845 36 1 0 2.595199 8.894972 6.619388 37 1 0 1.646570 4.628499 9.985834 38 1 0 1.216301 5.374982 12.012058 39 1 0 0.571041 6.221918 14.214363 40 1 0 0.611062 10.236052 12.695261 41 1 0 1.258959 9.376330 10.469674 42 1 0 4.715617 8.544815 5.032922 43 1 0 5.023336 6.850339 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799903 4.446620 4.551622 0.965017 0.000000 6 N 6.823843 5.200270 5.438994 4.154135 4.670013 7 N 6.485191 5.219806 3.473199 4.011159 4.631509 8 N 5.304183 5.311833 3.617959 2.865251 3.618372 9 N 2.598218 7.655183 4.714029 4.189964 4.253676 10 N 9.320897 14.625791 11.546013 11.681501 11.607760 11 C 7.236969 5.126598 4.672521 4.576507 5.108070 12 C 5.570763 5.288713 4.851396 3.002206 3.660251 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354640 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479171 17 C 6.330096 1.348810 4.079622 4.160378 3.809750 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670654 4.151783 2.852438 2.983367 23 C 1.677543 8.414807 6.560969 4.408220 4.360301 24 C 2.557209 8.556299 6.030203 4.879667 4.868672 25 C 3.983338 9.783432 7.036878 6.335878 6.299929 26 C 4.663358 10.850017 8.385138 7.272696 7.202941 27 C 6.038857 12.026266 9.400728 8.610457 8.532527 28 C 6.743325 12.238424 9.259363 9.102746 9.041784 29 C 6.300863 11.310132 8.062338 8.381073 8.348380 30 C 4.997409 10.055097 6.859809 7.001899 6.985817 31 C 8.165395 13.547287 10.504460 10.525737 10.456953 32 H 8.269823 5.376450 5.224830 5.589615 6.057150 33 H 5.028008 5.671922 5.465521 2.679737 3.332824 34 H 4.752030 2.554217 4.517359 2.435547 1.977694 35 H 8.057360 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185844 7.625047 5.178569 5.086247 38 H 4.370053 10.876733 8.763096 7.110867 7.027062 39 H 6.720561 12.875765 10.421629 9.388149 9.293725 40 H 7.134582 11.670628 8.200215 9.014037 8.993459 41 H 4.953980 9.391409 5.925814 6.578387 6.593980 42 H 4.884254 6.213842 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258235 3.349685 2.454887 3.765974 11.340363 15 C 4.259094 3.189734 2.854643 4.635809 12.033012 16 C 4.138302 3.715542 3.436152 5.578201 12.897505 17 C 4.757055 4.279708 4.388906 6.619111 13.693674 18 C 5.456949 4.463543 4.867934 6.859402 13.674174 19 C 5.526809 4.016912 4.465652 6.151644 12.901859 20 C 4.936436 3.326757 3.467504 5.038743 12.098824 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838277 1.340324 8.877945 23 C 8.455293 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265278 9.271428 8.354735 2.431134 5.370337 26 C 11.273391 10.441016 9.440604 3.704972 4.818494 27 C 12.587598 11.656249 10.704692 4.844015 3.498975 28 C 12.977467 11.827707 10.998586 5.044045 2.586975 29 C 12.119040 10.814818 10.088294 4.204653 3.500518 30 C 10.751223 9.498047 8.739861 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047844 34 H 3.986479 4.119161 3.586336 5.784292 13.122800 35 H 6.247909 5.345058 5.864301 7.791806 14.362494 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188635 8.839950 7.658296 3.329761 7.685714 38 H 11.132382 10.508039 9.416617 4.059978 5.615695 39 H 13.392333 12.562969 11.561336 5.803265 3.480441 40 H 12.604993 11.152423 10.535494 4.841790 3.482103 41 H 10.143371 8.746065 8.096180 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939042 43 H 4.000194 3.234112 2.078038 4.614614 11.875700 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709539 3.552692 2.554554 1.394135 17 C 4.484301 4.662790 4.679487 3.816355 2.384609 18 C 4.846727 5.426300 5.059619 4.341483 2.786105 19 C 4.738311 5.332652 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789602 7.190652 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991595 6.140968 7.019843 26 C 11.444789 10.011487 8.103009 7.267985 8.220772 27 C 12.703130 11.331809 9.338403 8.525724 9.415212 28 C 12.949284 11.760147 9.600238 8.809931 9.569655 29 C 11.978217 10.948846 8.688744 7.912515 8.566131 30 C 10.639336 9.578969 7.349555 6.542391 7.238591 31 C 14.318978 13.167670 10.972415 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281674 3.495589 3.790408 2.785532 2.174619 35 H 5.599719 6.360164 6.128326 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918288 6.519019 5.651596 6.784241 38 H 11.430563 9.852918 8.139645 7.309690 8.353074 39 H 13.576586 12.120264 10.213688 9.408490 10.341493 40 H 12.356086 11.481270 9.143628 8.407652 8.940233 41 H 9.922856 9.026745 6.719881 5.935844 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676602 4.973369 4.270903 2.989839 22 C 4.494087 5.664216 6.081241 5.487400 4.281285 23 C 6.429530 7.627055 8.221836 7.786356 6.640495 24 C 6.543465 7.632149 7.996567 7.391334 6.289053 25 C 7.848107 8.849335 9.095724 8.427533 7.403940 26 C 8.959142 9.998033 10.338797 9.741030 8.707598 27 C 10.183631 11.160511 11.411579 10.768224 9.791981 28 C 10.425163 11.300902 11.382487 10.643278 9.750250 29 C 9.494059 10.304617 10.271432 9.460021 8.610631 30 C 8.171571 9.038194 9.071777 8.280081 7.361720 31 C 11.783885 12.612330 12.633520 11.873566 11.033574 32 H 4.727991 4.846749 5.039873 5.007645 4.812169 33 H 4.037114 5.143734 6.065549 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686816 37 H 7.285795 8.490897 9.164002 8.798380 7.666064 38 H 8.994937 10.102115 10.580203 10.072890 8.995708 39 H 11.058360 12.059875 12.371515 11.771276 10.783229 40 H 9.913325 10.626456 10.454264 9.577049 8.820388 41 H 7.513274 8.310571 8.230697 7.364854 6.487239 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810361 9.939827 11.272998 33 H 4.633326 5.291259 6.670204 7.267160 8.716180 34 H 3.878533 4.599699 6.240137 6.583227 7.950672 35 H 6.010100 7.079270 9.170695 8.914638 9.955209 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184182 4.827425 2.704205 2.736314 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870072 7.065289 43 H 2.813236 3.526822 5.232945 5.433395 6.755131 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664639 13.857841 12.840613 11.518275 33 H 9.578655 10.929146 11.474812 10.773128 9.402135 34 H 8.946369 10.225458 10.606841 9.789133 8.447538 35 H 11.194551 12.223385 12.142955 11.015376 9.868600 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204856 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260673 9.410598 9.524251 8.513304 7.227972 43 H 7.753560 9.007582 9.373752 8.572752 7.247282 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991972 5.008645 3.572870 0.000000 35 H 13.351922 5.625598 7.021262 4.248734 0.000000 36 H 8.610156 6.653137 5.401913 4.511808 5.828154 37 H 6.580274 10.666583 7.292630 6.987956 10.097960 38 H 4.566924 12.444699 9.315189 8.853379 11.462934 39 H 2.665387 14.558795 11.651973 11.032029 13.184464 40 H 2.667073 13.164976 11.392952 10.308050 11.141467 41 H 4.583015 10.754236 8.960346 7.902992 9.013965 42 H 10.847430 4.578904 3.826683 4.525830 6.122993 43 H 10.749844 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530814 6.313314 4.946017 4.292149 0.000000 41 H 4.103894 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426232 10.337902 8.855455 43 H 3.372047 6.051968 7.701671 9.822281 9.108602 41 42 43 41 H 0.000000 42 H 6.496011 0.000000 43 H 6.740254 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355784 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827332357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475414743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000006 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3262. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3338 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3262. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3370 2669. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 2 cycles NFock= 2 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 -0.000001073 -0.000000228 -0.000000592 2 9 -0.000001834 0.000002703 0.000000645 3 9 0.000000857 -0.000000011 0.000000314 4 8 -0.000001604 0.000000076 -0.000000575 5 1 -0.000001673 0.000000649 -0.000000336 6 7 -0.000002463 -0.000000378 -0.000001145 7 7 -0.000000949 -0.000000597 -0.000000646 8 7 -0.000001252 -0.000000690 -0.000000863 9 7 0.000000666 -0.000000248 0.000000021 10 7 0.000003684 -0.000000742 0.000001112 11 6 -0.000001680 -0.000000331 -0.000000840 12 6 -0.000002163 -0.000000565 -0.000001141 13 6 -0.000000676 -0.000000870 -0.000000713 14 6 -0.000000725 0.000000012 -0.000000264 15 6 -0.000000640 0.000000771 0.000000042 16 6 -0.000001194 0.000001480 0.000000309 17 6 -0.000001104 0.000001976 0.000000636 18 6 -0.000000330 0.000002067 0.000000898 19 6 0.000000435 0.000001460 0.000000896 20 6 0.000000253 0.000000562 0.000000504 21 6 0.000000021 -0.000000166 -0.000000096 22 6 -0.000000062 -0.000000177 -0.000000178 23 6 -0.000000500 -0.000000403 -0.000000372 24 6 0.000000411 -0.000000373 0.000000024 25 6 0.000001109 -0.000000444 0.000000234 26 6 0.000000892 -0.000000603 0.000000110 27 6 0.000001551 -0.000000566 0.000000299 28 6 0.000002429 -0.000000578 0.000000728 29 6 0.000002652 -0.000000547 0.000000893 30 6 0.000001993 -0.000000359 0.000000611 31 6 0.000003204 -0.000000775 0.000000673 32 1 -0.000001660 -0.000000211 -0.000000768 33 1 -0.000002567 -0.000000633 -0.000001346 34 1 -0.000001927 0.000001428 -0.000000046 35 1 -0.000000231 0.000002653 0.000001254 36 1 0.000000698 -0.000000233 0.000000182 37 1 -0.000000841 -0.000000449 -0.000000514 38 1 0.000000229 -0.000000656 -0.000000245 39 1 0.000001409 -0.000000771 0.000000138 40 1 0.000003362 -0.000000456 0.000001085 41 1 0.000002166 -0.000000299 0.000000687 42 1 0.000000002 -0.000001108 -0.000000557 43 1 -0.000000876 -0.000001369 -0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001151 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 0.000000027 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 Trust test= 0.00D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.90689057D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13755 -0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34843 -0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24445 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 0.00000 0.00000 -0.00000 -0.00000 0.83855 D26 0.00799 -0.00000 0.00000 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0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24377 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 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0.00000 -0.00002 -0.00002 0.06408 D82 -3.07642 -0.00000 0.00000 -0.00002 -0.00002 -3.07644 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000018 0.000004 NO Predicted change in Energy=-2.300716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233592 5.343779 7.762174 2 9 0 -0.194426 7.364132 1.412244 3 9 0 2.991345 10.101033 4.849267 4 8 0 2.755409 5.899209 5.089575 5 1 0 1.812210 5.708044 5.018237 6 7 0 4.877955 6.224340 1.533463 7 7 0 4.822016 8.232288 2.564644 8 7 0 4.703355 7.230575 3.463956 9 7 0 1.900437 7.716657 8.766761 10 7 0 -0.131190 9.169929 15.925966 11 6 0 4.927753 7.576525 1.427342 12 6 0 4.727063 6.045545 2.830279 13 6 0 4.437399 7.514125 4.849478 14 6 0 2.941748 7.292269 5.172582 15 6 0 2.057498 8.057049 4.146139 16 6 0 1.276717 7.346026 3.235953 17 6 0 0.554434 8.056555 2.294881 18 6 0 0.537330 9.448206 2.270999 19 6 0 1.343628 10.155226 3.146620 20 6 0 2.095427 9.442810 4.036935 21 6 0 2.587104 7.820918 6.500033 22 6 0 2.230963 7.104865 7.620929 23 6 0 1.795352 5.502574 9.373658 24 6 0 1.660200 6.847936 9.749143 25 6 0 1.278790 7.323853 11.084017 26 6 0 1.083355 6.438390 12.146884 27 6 0 0.720634 6.909105 13.394980 28 6 0 0.549299 8.281629 13.593523 29 6 0 0.744399 9.176117 12.536728 30 6 0 1.106544 8.695392 11.293541 31 6 0 0.173834 8.771808 14.881141 32 1 0 5.052053 8.090987 0.488996 33 1 0 4.635086 5.108516 3.351005 34 1 0 1.258578 6.267397 3.203885 35 1 0 -0.148996 9.934275 1.583862 36 1 0 2.595210 8.894971 6.619389 37 1 0 1.646578 4.628498 9.985834 38 1 0 1.216251 5.374979 12.012045 39 1 0 0.570985 6.221916 14.214348 40 1 0 0.611104 10.236057 12.695268 41 1 0 1.259008 9.376334 10.469683 42 1 0 4.715622 8.544820 5.032917 43 1 0 5.023347 6.850344 5.481695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092157 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799900 4.446616 4.551622 0.965017 0.000000 6 N 6.823846 5.200276 5.438990 4.154135 4.670011 7 N 6.485193 5.219809 3.473193 4.011158 4.631507 8 N 5.304187 5.311837 3.617955 2.865251 3.618371 9 N 2.598218 7.655171 4.714031 4.189964 4.253674 10 N 9.320897 14.625766 11.546014 11.681500 11.607757 11 C 7.236971 5.126603 4.672515 4.576507 5.108067 12 C 5.570768 5.288719 4.851393 3.002207 3.660250 13 C 4.248643 5.769825 2.963640 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524217 3.609083 2.354640 2.456302 2.517646 16 C 5.040960 2.343182 3.623920 2.777719 2.479168 17 C 6.330088 1.348810 4.079622 4.160378 3.809747 18 C 7.062338 2.369872 3.618818 5.045753 4.812634 19 C 6.726469 3.628206 2.370003 4.886908 4.847674 20 C 5.540627 4.056270 1.376884 3.755094 3.871904 21 C 2.802533 5.816455 2.843828 2.389704 2.694516 22 C 1.766742 6.670645 4.151784 2.852438 2.983366 23 C 1.677543 8.414792 6.560971 4.408220 4.360298 24 C 2.557209 8.556283 6.030205 4.879667 4.868669 25 C 3.983338 9.783413 7.036880 6.335878 6.299926 26 C 4.663358 10.849987 8.385141 7.272696 7.202934 27 C 6.038857 12.026235 9.400731 8.610456 8.532521 28 C 6.743325 12.238401 9.259364 9.102746 9.041781 29 C 6.300864 11.310120 8.062338 8.381073 8.348381 30 C 4.997410 10.055089 6.859808 7.001900 6.985819 31 C 8.165395 13.547263 10.504461 10.525736 10.456950 32 H 8.269824 5.376453 5.224823 5.589614 6.057146 33 H 5.028015 5.671929 5.465519 2.679740 3.332825 34 H 4.752023 2.554217 4.517359 2.435547 1.977690 35 H 8.057352 2.576268 4.533478 6.083366 5.788116 36 H 3.748025 6.102450 2.178265 3.367578 3.651477 37 H 2.408501 9.185828 7.625048 5.178569 5.086244 38 H 4.370053 10.876696 8.763101 7.110867 7.027052 39 H 6.720561 12.875727 10.421632 9.388149 9.293716 40 H 7.134583 11.670623 8.200213 9.014037 8.993462 41 H 4.953980 9.391412 5.925812 6.578387 6.593986 42 H 4.884258 6.213845 2.329949 3.293160 4.059226 43 H 3.905516 6.636985 3.885354 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963242 6.875155 6.017671 0.000000 10 N 15.521346 14.280698 13.506873 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204863 1.344025 6.784117 14.312981 13 C 3.585191 2.425727 1.439029 4.671435 12.095548 14 C 4.258234 3.349684 2.454887 3.765974 11.340363 15 C 4.259093 3.189732 2.854644 4.635804 12.033004 16 C 4.138305 3.715543 3.436155 5.578193 12.897490 17 C 4.757059 4.279709 4.388909 6.619100 13.693654 18 C 5.456950 4.463543 4.867936 6.859391 13.674154 19 C 5.526808 4.016910 4.465652 6.151637 12.901844 20 C 4.936434 3.326753 3.467503 5.038738 12.098817 21 C 5.697708 4.544374 3.747637 2.370747 9.902383 22 C 6.696203 5.792292 4.838280 1.340324 8.877945 23 C 8.455297 7.935660 6.809335 2.298158 7.752019 24 C 8.845350 7.970605 6.993625 1.333216 6.837680 25 C 10.265281 9.271430 8.354740 2.431134 5.370336 26 C 11.273399 10.441024 9.440615 3.704973 4.818494 27 C 12.587605 11.656256 10.704702 4.844015 3.498974 28 C 12.977470 11.827709 10.998592 5.044045 2.586974 29 C 12.119040 10.814815 10.088294 4.204652 3.500518 30 C 10.751222 9.498044 8.739860 2.823616 4.818353 31 C 14.379807 13.175461 12.379179 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319626 33 H 2.146510 3.226647 2.126159 6.603872 14.047851 34 H 3.986484 4.119164 3.586340 5.784283 13.122786 35 H 6.247912 5.345059 5.864304 7.791794 14.362468 36 H 6.181411 4.673197 4.143820 2.546044 9.701610 37 H 9.188639 8.839953 7.658302 3.329761 7.685716 38 H 11.132393 10.508051 9.416632 4.059980 5.615695 39 H 13.392342 12.562979 11.561349 5.803266 3.480441 40 H 12.604990 11.152416 10.535490 4.841789 3.482103 41 H 10.143366 8.746056 8.096173 2.462905 5.634384 42 H 4.202042 2.490254 2.046712 4.748970 11.939048 43 H 4.000194 3.234113 2.078038 4.614621 11.875712 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982603 3.592243 2.540350 1.555754 0.000000 16 C 4.080964 3.709543 3.552693 2.554555 1.394135 17 C 4.484303 4.662794 4.679488 3.816355 2.384609 18 C 4.846727 5.426303 5.059621 4.341483 2.786105 19 C 4.738308 5.332652 4.409825 3.854222 2.431254 20 C 4.279610 4.463511 3.140841 2.575030 1.390575 21 C 5.592008 4.604179 2.498408 1.472198 2.424263 22 C 6.771681 5.504816 3.566061 2.556314 3.607064 23 C 8.789605 7.190658 5.612037 4.708107 5.824175 24 C 8.969957 7.610530 5.671275 4.773334 5.745734 25 C 10.326188 9.035975 6.991601 6.140968 7.019837 26 C 11.444795 10.011497 8.103021 7.267987 8.220762 27 C 12.703136 11.331819 9.338415 8.525725 9.415202 28 C 12.949285 11.760153 9.600245 8.809931 9.569647 29 C 11.978214 10.948847 8.688745 7.912514 8.566127 30 C 10.639333 9.578970 7.349554 6.542390 7.238588 31 C 14.318979 13.167676 10.972421 10.203259 10.922424 32 H 1.077318 3.125869 4.441213 5.198780 4.726860 33 H 3.142801 1.075935 2.841031 3.309730 3.996253 34 H 4.281677 3.495595 3.790410 2.785532 2.174619 35 H 5.599720 6.360168 6.128327 5.423265 3.867540 36 H 5.842637 5.198209 2.903959 2.186777 2.666123 37 H 9.628331 7.918294 6.519024 5.651596 6.784236 38 H 11.430573 9.852933 8.139663 7.309692 8.353064 39 H 13.576594 12.120277 10.213704 9.408491 10.341482 40 H 12.356080 11.481268 9.143624 8.407650 8.940231 41 H 9.922849 9.026741 6.719873 5.935842 6.508864 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119982 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549204 4.676598 4.973366 4.270902 2.989838 22 C 4.494081 5.664208 6.081233 5.487396 4.281282 23 C 6.429519 7.627043 8.221825 7.786349 6.640491 24 C 6.543455 7.632136 7.996555 7.391326 6.289048 25 C 7.848096 8.849319 9.095709 8.427523 7.403935 26 C 8.959123 9.998009 10.338774 9.741015 8.707589 27 C 10.183612 11.160486 11.411555 10.768208 9.791973 28 C 10.425149 11.300884 11.382469 10.643266 9.750243 29 C 9.494052 10.304608 10.271422 9.460014 8.610627 30 C 8.171565 9.038187 9.071770 8.280076 7.361716 31 C 11.783871 12.612311 12.633501 11.873553 11.033566 32 H 4.727991 4.846750 5.039871 5.007640 4.812165 33 H 4.037119 5.143739 6.065552 6.028660 5.070154 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947821 4.854799 4.842462 3.900618 2.686816 37 H 7.285784 8.490884 9.163990 8.798372 7.666060 38 H 8.994914 10.102085 10.580175 10.072872 8.995698 39 H 11.058337 12.059845 12.371486 11.771257 10.783219 40 H 9.913322 10.626452 10.454259 9.577045 8.820385 41 H 7.513276 8.310573 8.230699 7.364855 6.487239 42 H 4.061066 5.005071 5.089443 4.185913 2.943431 43 H 4.396168 5.619779 6.097689 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792878 3.598273 2.551318 1.467603 0.000000 26 C 6.004963 4.716510 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455527 5.537602 4.960286 3.745630 2.413882 30 C 5.092592 4.157184 3.788733 2.470788 1.398102 31 C 8.773314 7.727947 6.606783 5.678729 4.211372 32 H 6.502420 7.732752 9.810362 9.939828 11.272998 33 H 4.633328 5.291264 6.670212 7.267167 8.716187 34 H 3.878531 4.599692 6.240127 6.583216 7.950660 35 H 6.010096 7.079262 9.170681 8.914623 9.955191 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933635 38 H 6.184185 4.827426 2.704205 2.736315 2.159458 39 H 8.132171 6.856259 5.044681 4.638571 3.393261 40 H 6.936743 6.178772 5.902660 4.610815 3.394535 41 H 4.465566 3.770898 4.061398 2.659498 2.142540 42 H 2.684595 3.865852 6.051882 5.870078 7.065295 43 H 2.813238 3.526828 5.232955 5.433405 6.755142 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425297 13.664643 13.857841 12.840609 11.518271 33 H 9.578667 10.929158 11.474819 10.773131 9.402137 34 H 8.946350 10.225439 10.606827 9.789127 8.447533 35 H 11.194523 12.223355 12.142932 11.015364 9.868591 36 H 6.234878 7.305226 7.293866 6.206404 4.909548 37 H 2.874555 4.204856 5.250219 5.291675 4.305968 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866008 3.401500 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260687 9.410611 9.524258 8.513304 7.227969 43 H 7.753580 9.007601 9.373763 8.572755 7.247283 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894438 4.154526 0.000000 34 H 11.991958 5.008648 3.572877 0.000000 35 H 13.351898 5.625598 7.021266 4.248733 0.000000 36 H 8.610156 6.653134 5.401914 4.511806 5.828152 37 H 6.580275 10.666585 7.292638 6.987945 10.097945 38 H 4.566924 12.444707 9.315206 8.853355 11.462901 39 H 2.665387 14.558801 11.651987 11.032006 13.184428 40 H 2.667073 13.164970 11.392952 10.308047 11.141461 41 H 4.583014 10.754228 8.960344 7.902994 9.013966 42 H 10.847437 4.578905 3.826682 4.525833 6.122996 43 H 10.749856 5.144615 2.779308 4.438663 7.173344 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585789 2.201805 0.000000 39 H 8.302175 4.645020 2.446182 0.000000 40 H 6.530811 6.313316 4.946017 4.292149 0.000000 41 H 4.103890 4.788139 4.288538 4.944314 2.472272 42 H 2.671263 7.020541 8.426252 10.337919 8.855449 43 H 3.372047 6.051979 7.701699 9.822305 9.108599 41 42 43 41 H 0.000000 42 H 6.496001 0.000000 43 H 6.740245 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355780 0.0584257 0.0556270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0829766972 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0477849350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000024 -0.000013 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2768 97. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1690 218. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001102 -0.000000257 -0.000000516 2 9 -0.000001774 0.000002729 0.000000705 3 9 0.000000870 -0.000000027 0.000000351 4 8 -0.000001495 0.000000036 -0.000000602 5 1 -0.000001747 0.000000676 -0.000000328 6 7 -0.000002439 -0.000000334 -0.000001173 7 7 -0.000000916 -0.000000531 -0.000000665 8 7 -0.000001305 -0.000000741 -0.000000889 9 7 0.000000637 -0.000000332 0.000000188 10 7 0.000003718 -0.000000773 0.000001031 11 6 -0.000001688 -0.000000371 -0.000000863 12 6 -0.000002169 -0.000000574 -0.000001111 13 6 -0.000000665 -0.000000885 -0.000000696 14 6 -0.000000715 -0.000000101 -0.000000280 15 6 -0.000000467 0.000000632 0.000000239 16 6 -0.000001370 0.000001310 0.000000069 17 6 -0.000001163 0.000002165 0.000000552 18 6 -0.000000293 0.000002024 0.000000966 19 6 0.000000319 0.000001314 0.000000793 20 6 0.000000282 0.000000941 0.000000463 21 6 0.000000021 -0.000000176 -0.000000092 22 6 -0.000000086 -0.000000223 -0.000000060 23 6 -0.000000496 -0.000000321 -0.000000393 24 6 0.000000424 -0.000000369 -0.000000054 25 6 0.000001124 -0.000000464 0.000000162 26 6 0.000000926 -0.000000592 0.000000021 27 6 0.000001600 -0.000000782 0.000000250 28 6 0.000002484 -0.000000649 0.000000578 29 6 0.000002677 -0.000000409 0.000000713 30 6 0.000001996 -0.000000440 0.000000548 31 6 0.000003055 -0.000000598 0.000001128 32 1 -0.000001654 -0.000000217 -0.000000760 33 1 -0.000002583 -0.000000648 -0.000001335 34 1 -0.000001920 0.000001395 -0.000000031 35 1 -0.000000196 0.000002641 0.000001273 36 1 0.000000686 -0.000000130 0.000000178 37 1 -0.000000828 -0.000000376 -0.000000571 38 1 0.000000242 -0.000000616 -0.000000223 39 1 0.000001415 -0.000000778 0.000000191 40 1 0.000003335 -0.000000416 0.000001111 41 1 0.000002143 -0.000000302 0.000000709 42 1 -0.000000005 -0.000001051 -0.000000546 43 1 -0.000000879 -0.000001379 -0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003718 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000036 Search for a local minimum. Step number 187 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 7.28D-12 DEPred=-2.30D-12 R=-3.16D+00 Trust test=-3.16D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.43775190D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 -0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 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2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75915 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24445 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83855 -0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00001 -0.00001 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00001 0.00001 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00001 0.00001 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00001 -0.00001 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08791 0.00000 0.00000 0.00005 0.00005 -3.08786 D80 0.05475 0.00000 0.00000 0.00005 0.00005 0.05479 D81 0.06408 0.00000 0.00000 0.00005 0.00005 0.06413 D82 -3.07644 0.00000 0.00000 0.00005 0.00005 -3.07639 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-8.838072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233569 5.343779 7.762170 2 9 0 -0.194407 7.364156 1.412214 3 9 0 2.991346 10.101033 4.849273 4 8 0 2.755385 5.899210 5.089571 5 1 0 1.812185 5.708051 5.018231 6 7 0 4.877959 6.224328 1.533474 7 7 0 4.822029 8.232276 2.564656 8 7 0 4.703350 7.230563 3.463966 9 7 0 1.900425 7.716658 8.766761 10 7 0 -0.131163 9.169925 15.925978 11 6 0 4.927770 7.576512 1.427354 12 6 0 4.727053 6.045534 2.830289 13 6 0 4.437387 7.514116 4.849486 14 6 0 2.941732 7.292269 5.172581 15 6 0 2.057495 8.057055 4.146132 16 6 0 1.276719 7.346039 3.235936 17 6 0 0.554448 8.056573 2.294859 18 6 0 0.537352 9.448224 2.270980 19 6 0 1.343646 10.155238 3.146610 20 6 0 2.095433 9.442816 4.036930 21 6 0 2.587087 7.820918 6.500031 22 6 0 2.230946 7.104865 7.620927 23 6 0 1.795336 5.502574 9.373656 24 6 0 1.660190 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083413 6.438393 12.146901 27 6 0 0.720699 6.909107 13.394999 28 6 0 0.549311 8.281625 13.593530 29 6 0 0.744350 9.176110 12.536721 30 6 0 1.106488 8.695387 11.293532 31 6 0 0.173853 8.771804 14.881151 32 1 0 5.052084 8.090973 0.489009 33 1 0 4.635061 5.108506 3.351013 34 1 0 1.258575 6.267410 3.203866 35 1 0 -0.148964 9.934299 1.583836 36 1 0 2.595194 8.894971 6.619388 37 1 0 1.646558 4.628499 9.985833 38 1 0 1.216355 5.374986 12.012071 39 1 0 0.571098 6.221921 14.214378 40 1 0 0.611014 10.236047 12.695251 41 1 0 1.258907 9.376326 10.469662 42 1 0 4.715615 8.544809 5.032926 43 1 0 5.023327 6.850331 5.481707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799904 4.446622 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438996 4.154136 4.670015 7 N 6.485190 5.219807 3.473202 4.011161 4.631512 8 N 5.304181 5.311831 3.617960 2.865251 3.618373 9 N 2.598218 7.655190 4.714028 4.189964 4.253677 10 N 9.320897 14.625805 11.546013 11.681501 11.607762 11 C 7.236969 5.126599 4.672524 4.576509 5.108074 12 C 5.570761 5.288711 4.851397 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951780 15 C 4.524224 3.609083 2.354641 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479173 17 C 6.330101 1.348810 4.079622 4.160378 3.809752 18 C 7.062350 2.369872 3.618818 5.045753 4.812638 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843826 2.389704 2.694515 22 C 1.766743 6.670659 4.151783 2.852439 2.983367 23 C 1.677543 8.414816 6.560968 4.408220 4.360302 24 C 2.557209 8.556308 6.030202 4.879667 4.868673 25 C 3.983338 9.783442 7.036877 6.335879 6.299930 26 C 4.663357 10.850040 8.385136 7.272697 7.202947 27 C 6.038856 12.026289 9.400726 8.610457 8.532533 28 C 6.743324 12.238436 9.259363 9.102746 9.041785 29 C 6.300863 11.310133 8.062340 8.381073 8.348377 30 C 4.997409 10.055095 6.859810 7.001899 6.985813 31 C 8.165395 13.547301 10.504460 10.525737 10.456955 32 H 8.269823 5.376452 5.224834 5.589617 6.057154 33 H 5.028005 5.671918 5.465521 2.679735 3.332822 34 H 4.752035 2.554217 4.517359 2.435547 1.977697 35 H 8.057365 2.576268 4.533478 6.083367 5.788121 36 H 3.748025 6.102453 2.178262 3.367578 3.651475 37 H 2.408502 9.185853 7.625046 5.178570 5.086249 38 H 4.370052 10.876765 8.763092 7.110867 7.027072 39 H 6.720560 12.875795 10.421626 9.388150 9.293733 40 H 7.134582 11.670621 8.200218 9.014037 8.993453 41 H 4.953980 9.391396 5.925818 6.578386 6.593972 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636983 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349687 2.454887 3.765974 11.340363 15 C 4.259094 3.189736 2.854643 4.635812 12.033017 16 C 4.138302 3.715543 3.436151 5.578207 12.897514 17 C 4.757055 4.279709 4.388905 6.619117 13.693685 18 C 5.456949 4.463545 4.867934 6.859407 13.674186 19 C 5.526810 4.016915 4.465652 6.151648 12.901867 20 C 4.936437 3.326759 3.467504 5.038745 12.098829 21 C 5.697708 4.544376 3.747636 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455291 7.935655 6.809327 2.298158 7.752018 24 C 8.845346 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431134 5.370336 26 C 11.273386 10.441009 9.440595 3.704971 4.818495 27 C 12.587593 11.656243 10.704684 4.844015 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119042 10.814822 10.088296 4.204653 3.500518 30 C 10.751225 9.498052 8.739864 2.823618 4.818354 31 C 14.379803 13.175457 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319626 33 H 2.146510 3.226648 2.126159 6.603864 14.047839 34 H 3.986477 4.119162 3.586334 5.784297 13.122809 35 H 6.247909 5.345060 5.864301 7.791812 14.362508 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658294 3.329761 7.685712 38 H 11.132372 10.508027 9.416602 4.059977 5.615696 39 H 13.392325 12.562960 11.561325 5.803264 3.480441 40 H 12.604998 11.152430 10.535501 4.841791 3.482103 41 H 10.143377 8.746074 8.096189 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554555 1.394135 17 C 4.484302 4.662788 4.679486 3.816355 2.384609 18 C 4.846729 5.426299 5.059619 4.341483 2.786106 19 C 4.738314 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498406 1.472198 2.424266 22 C 6.771681 5.504812 3.566056 2.556314 3.607070 23 C 8.789601 7.190649 5.612027 4.708107 5.824183 24 C 8.969954 7.610522 5.671266 4.773333 5.745743 25 C 10.326185 9.035967 6.991591 6.140968 7.019847 26 C 11.444784 10.011479 8.102998 7.267984 8.220779 27 C 12.703126 11.331802 9.338393 8.525724 9.415219 28 C 12.949283 11.760144 9.600234 8.809931 9.569659 29 C 11.978220 10.948847 8.688747 7.912516 8.566132 30 C 10.639339 9.578971 7.349558 6.542393 7.238591 31 C 14.318977 13.167667 10.972411 10.203260 10.922436 32 H 1.077318 3.125869 4.441214 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281675 3.495587 3.790407 2.785532 2.174619 35 H 5.599721 6.360163 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918285 6.519015 5.651596 6.784244 38 H 11.430554 9.852906 8.139628 7.309687 8.353084 39 H 13.576579 12.120254 10.213675 9.408488 10.341502 40 H 12.356092 11.481274 9.143635 8.407654 8.940232 41 H 9.922864 9.026751 6.719891 5.935846 6.508860 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494091 5.664220 6.081244 5.487403 4.281287 23 C 6.429536 7.627062 8.221843 7.786361 6.640498 24 C 6.543472 7.632157 7.996574 7.391339 6.289055 25 C 7.848114 8.849343 9.095733 8.427539 7.403944 26 C 8.959156 9.998051 10.338814 9.741041 8.707604 27 C 10.183645 11.160529 11.411597 10.768236 9.791988 28 C 10.425171 11.300913 11.382497 10.643285 9.750254 29 C 9.494060 10.304618 10.271433 9.460023 8.610633 30 C 8.171570 9.038193 9.071776 8.280081 7.361720 31 C 11.783893 12.612341 12.633531 11.873574 11.033578 32 H 4.727993 4.846752 5.039876 5.007648 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842464 3.900620 2.686817 37 H 7.285801 8.490905 9.164008 8.798384 7.666067 38 H 8.994956 10.102140 10.580226 10.072905 8.995715 39 H 11.058378 12.059898 12.371537 11.771291 10.783237 40 H 9.913321 10.626450 10.454259 9.577047 8.820387 41 H 7.513266 8.310560 8.230687 7.364848 6.487236 42 H 4.061062 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716508 3.012221 2.499927 1.397114 27 C 7.201069 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272998 33 H 4.633325 5.291256 6.670200 7.267156 8.716176 34 H 3.878535 4.599703 6.240144 6.583233 7.950679 35 H 6.010101 7.079275 9.170702 8.914646 9.955219 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184180 4.827423 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638570 3.393261 40 H 6.936748 6.178773 5.902658 4.610815 3.394535 41 H 4.465572 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865846 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232939 5.433388 6.755124 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425289 13.664636 13.857841 12.840617 11.518279 33 H 9.578646 10.929138 11.474807 10.773128 9.402135 34 H 8.946384 10.225472 10.606848 9.789134 8.447538 35 H 11.194572 12.223406 12.142967 11.015377 9.868599 36 H 6.234874 7.305224 7.293866 6.206408 4.909552 37 H 2.874555 4.204855 5.250215 5.291671 4.305964 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260660 9.410586 9.524247 8.513308 7.227977 43 H 7.753543 9.007566 9.373745 8.572754 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991980 5.008647 3.572866 0.000000 35 H 13.351936 5.625602 7.021260 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511809 5.828154 37 H 6.580272 10.666583 7.292626 6.987963 10.097968 38 H 4.566925 12.444692 9.315176 8.853399 11.462962 39 H 2.665387 14.558789 11.651961 11.032047 13.184492 40 H 2.667073 13.164983 11.392955 10.308046 11.141461 41 H 4.583015 10.754244 8.960351 7.902984 9.013952 42 H 10.847426 4.578904 3.826683 4.525829 6.122992 43 H 10.749837 5.144614 2.779310 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585782 2.201808 0.000000 39 H 8.302171 4.645019 2.446183 0.000000 40 H 6.530817 6.313311 4.946017 4.292149 0.000000 41 H 4.103898 4.788134 4.288538 4.944314 2.472272 42 H 2.671265 7.020532 8.426212 10.337886 8.855465 43 H 3.372047 6.051963 7.701645 9.822260 9.108611 41 42 43 41 H 0.000000 42 H 6.496026 0.000000 43 H 6.740268 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825462957 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473545366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 769. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2124 386. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001073 -0.000000296 -0.000000545 2 9 -0.000001801 0.000002724 0.000000686 3 9 0.000000905 0.000000036 0.000000361 4 8 -0.000001631 0.000000096 -0.000000559 5 1 -0.000001678 0.000000651 -0.000000364 6 7 -0.000002478 -0.000000366 -0.000001076 7 7 -0.000000972 -0.000000541 -0.000000708 8 7 -0.000001212 -0.000000656 -0.000000738 9 7 0.000000611 -0.000000317 0.000000148 10 7 0.000003679 -0.000000753 0.000001087 11 6 -0.000001659 -0.000000381 -0.000000823 12 6 -0.000002190 -0.000000623 -0.000001303 13 6 -0.000000655 -0.000000865 -0.000000776 14 6 -0.000000642 -0.000000091 -0.000000370 15 6 -0.000000571 0.000000751 0.000000158 16 6 -0.000001274 0.000001396 0.000000238 17 6 -0.000001153 0.000001986 0.000000574 18 6 -0.000000277 0.000002094 0.000000935 19 6 0.000000404 0.000001426 0.000000872 20 6 0.000000167 0.000000651 0.000000419 21 6 -0.000000019 -0.000000133 0.000000022 22 6 -0.000000086 -0.000000170 -0.000000148 23 6 -0.000000512 -0.000000313 -0.000000346 24 6 0.000000454 -0.000000363 -0.000000095 25 6 0.000001112 -0.000000497 0.000000236 26 6 0.000000915 -0.000000554 0.000000011 27 6 0.000001571 -0.000000702 0.000000278 28 6 0.000002436 -0.000000591 0.000000676 29 6 0.000002673 -0.000000470 0.000000781 30 6 0.000002008 -0.000000418 0.000000603 31 6 0.000003170 -0.000000704 0.000000864 32 1 -0.000001662 -0.000000207 -0.000000748 33 1 -0.000002553 -0.000000629 -0.000001335 34 1 -0.000001906 0.000001416 -0.000000024 35 1 -0.000000223 0.000002634 0.000001260 36 1 0.000000700 -0.000000201 0.000000159 37 1 -0.000000825 -0.000000414 -0.000000556 38 1 0.000000219 -0.000000636 -0.000000226 39 1 0.000001407 -0.000000764 0.000000163 40 1 0.000003348 -0.000000441 0.000001105 41 1 0.000002156 -0.000000301 0.000000701 42 1 0.000000005 -0.000001086 -0.000000553 43 1 -0.000000891 -0.000001379 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003679 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000020 Search for a local minimum. Step number 188 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 1.82D-11 DEPred=-8.84D-12 R=-2.06D+00 Trust test=-2.06D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.64484568D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 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0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00000 -0.00000 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08786 -0.00000 0.00000 -0.00002 -0.00002 -3.08788 D80 0.05479 -0.00000 0.00000 -0.00002 -0.00002 0.05478 D81 0.06413 -0.00000 0.00000 -0.00002 -0.00002 0.06411 D82 -3.07639 -0.00000 0.00000 -0.00002 -0.00002 -3.07641 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.561162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233578 5.343780 7.762171 2 9 0 -0.194413 7.364146 1.412225 3 9 0 2.991345 10.101034 4.849271 4 8 0 2.755394 5.899211 5.089573 5 1 0 1.812195 5.708049 5.018232 6 7 0 4.877956 6.224331 1.533471 7 7 0 4.822023 8.232280 2.564651 8 7 0 4.703352 7.230568 3.463962 9 7 0 1.900429 7.716658 8.766761 10 7 0 -0.131173 9.169926 15.925974 11 6 0 4.927762 7.576516 1.427349 12 6 0 4.727056 6.045537 2.830286 13 6 0 4.437392 7.514120 4.849483 14 6 0 2.941738 7.292270 5.172581 15 6 0 2.057497 8.057053 4.146135 16 6 0 1.276719 7.346034 3.235943 17 6 0 0.554444 8.056566 2.294867 18 6 0 0.537345 9.448217 2.270986 19 6 0 1.343640 10.155233 3.146613 20 6 0 2.095431 9.442814 4.036932 21 6 0 2.587093 7.820919 6.500032 22 6 0 2.230952 7.104865 7.620928 23 6 0 1.795343 5.502574 9.373657 24 6 0 1.660194 6.847937 9.749144 25 6 0 1.278789 7.323853 11.084019 26 6 0 1.083390 6.438392 12.146894 27 6 0 0.720674 6.909106 13.394992 28 6 0 0.549307 8.281626 13.593527 29 6 0 0.744369 9.176113 12.536724 30 6 0 1.106510 8.695389 11.293536 31 6 0 0.173846 8.771804 14.881148 32 1 0 5.052069 8.090977 0.489003 33 1 0 4.635072 5.108510 3.351011 34 1 0 1.258577 6.267405 3.203874 35 1 0 -0.148974 9.934289 1.583844 36 1 0 2.595200 8.894972 6.619388 37 1 0 1.646567 4.628499 9.985833 38 1 0 1.216315 5.374983 12.012061 39 1 0 0.571054 6.221919 14.214366 40 1 0 0.611049 10.236051 12.695258 41 1 0 1.258946 9.376329 10.469671 42 1 0 4.715618 8.544814 5.032922 43 1 0 5.023335 6.850337 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154135 4.670011 7 N 6.485191 5.219805 3.473199 4.011159 4.631508 8 N 5.304183 5.311833 3.617959 2.865251 3.618371 9 N 2.598218 7.655183 4.714030 4.189964 4.253676 10 N 9.320897 14.625791 11.546014 11.681501 11.607761 11 C 7.236968 5.126597 4.672521 4.576507 5.108069 12 C 5.570763 5.288713 4.851397 3.002206 3.660250 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479170 17 C 6.330096 1.348810 4.079622 4.160378 3.809749 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670653 4.151783 2.852438 2.983367 23 C 1.677543 8.414807 6.560969 4.408219 4.360301 24 C 2.557209 8.556299 6.030203 4.879667 4.868672 25 C 3.983338 9.783432 7.036879 6.335878 6.299929 26 C 4.663357 10.850020 8.385138 7.272696 7.202942 27 C 6.038857 12.026269 9.400728 8.610457 8.532529 28 C 6.743324 12.238424 9.259363 9.102745 9.041785 29 C 6.300863 11.310129 8.062339 8.381073 8.348379 30 C 4.997409 10.055094 6.859810 7.001899 6.985816 31 C 8.165395 13.547288 10.504461 10.525737 10.456954 32 H 8.269822 5.376448 5.224830 5.589615 6.057148 33 H 5.028008 5.671922 5.465521 2.679737 3.332823 34 H 4.752030 2.554217 4.517359 2.435547 1.977693 35 H 8.057361 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185844 7.625047 5.178569 5.086248 38 H 4.370052 10.876739 8.763096 7.110867 7.027065 39 H 6.720560 12.875770 10.421629 9.388149 9.293727 40 H 7.134582 11.670623 8.200216 9.014036 8.993457 41 H 4.953980 9.391403 5.925816 6.578387 6.593978 42 H 4.884255 6.213841 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280697 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033012 16 C 4.138301 3.715541 3.436152 5.578201 12.897505 17 C 4.757054 4.279707 4.388906 6.619111 13.693675 18 C 5.456948 4.463542 4.867934 6.859402 13.674176 19 C 5.526809 4.016912 4.465652 6.151645 12.901860 20 C 4.936436 3.326756 3.467504 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265278 9.271428 8.354735 2.431134 5.370337 26 C 11.273390 10.441015 9.440602 3.704972 4.818494 27 C 12.587597 11.656249 10.704691 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119041 10.814820 10.088295 4.204653 3.500518 30 C 10.751224 9.498049 8.739863 2.823617 4.818354 31 C 14.379804 13.175459 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226648 2.126159 6.603867 14.047843 34 H 3.986478 4.119161 3.586335 5.784291 13.122800 35 H 6.247908 5.345057 5.864301 7.791806 14.362495 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685714 38 H 11.132379 10.508036 9.416614 4.059978 5.615695 39 H 13.392331 12.562967 11.561334 5.803265 3.480441 40 H 12.604995 11.152426 10.535497 4.841790 3.482104 41 H 10.143372 8.746068 8.096183 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748967 11.939043 43 H 4.000194 3.234112 2.078038 4.614614 11.875701 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709539 3.552692 2.554554 1.394135 17 C 4.484300 4.662789 4.679486 3.816355 2.384609 18 C 4.846726 5.426300 5.059619 4.341483 2.786105 19 C 4.738310 5.332652 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190651 5.612031 4.708107 5.824180 24 C 8.969955 7.610524 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991595 6.140968 7.019843 26 C 11.444788 10.011485 8.103007 7.267985 8.220772 27 C 12.703129 11.331808 9.338402 8.525724 9.415213 28 C 12.949284 11.760147 9.600239 8.809931 9.569655 29 C 11.978218 10.948847 8.688746 7.912515 8.566130 30 C 10.639337 9.578970 7.349557 6.542392 7.238590 31 C 14.318978 13.167670 10.972415 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495589 3.790408 2.785532 2.174619 35 H 5.599717 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918287 6.519019 5.651596 6.784241 38 H 11.430560 9.852916 8.139641 7.309689 8.353076 39 H 13.576584 12.120262 10.213686 9.408489 10.341495 40 H 12.356088 11.481272 9.143631 8.407653 8.940232 41 H 9.922859 9.026747 6.719885 5.935845 6.508862 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676602 4.973369 4.270904 2.989839 22 C 4.494087 5.664216 6.081241 5.487401 4.281285 23 C 6.429529 7.627055 8.221836 7.786357 6.640495 24 C 6.543465 7.632149 7.996568 7.391335 6.289053 25 C 7.848107 8.849335 9.095725 8.427534 7.403941 26 C 8.959143 9.998035 10.338800 9.741032 8.707599 27 C 10.183632 11.160514 11.411582 10.768226 9.791983 28 C 10.425163 11.300903 11.382488 10.643279 9.750250 29 C 9.494057 10.304615 10.271431 9.460021 8.610631 30 C 8.171569 9.038192 9.071776 8.280081 7.361720 31 C 11.783885 12.612331 12.633521 11.873568 11.033575 32 H 4.727990 4.846747 5.039871 5.007644 4.812169 33 H 4.037114 5.143734 6.065549 6.028659 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285795 8.490897 9.164002 8.798380 7.666064 38 H 8.994940 10.102119 10.580207 10.072893 8.995709 39 H 11.058362 12.059878 12.371519 11.771279 10.783231 40 H 9.913322 10.626452 10.454261 9.577048 8.820387 41 H 7.513271 8.310566 8.230693 7.364852 6.487238 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670203 7.267159 8.716180 34 H 3.878533 4.599698 6.240137 6.583227 7.950671 35 H 6.010100 7.079271 9.170695 8.914638 9.955210 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870072 7.065289 43 H 2.813236 3.526822 5.232945 5.433395 6.755131 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425291 13.664638 13.857841 12.840614 11.518276 33 H 9.578653 10.929145 11.474811 10.773128 9.402135 34 H 8.946371 10.225459 10.606840 9.789131 8.447536 35 H 11.194554 12.223389 12.142956 11.015375 9.868598 36 H 6.234876 7.305225 7.293867 6.206406 4.909551 37 H 2.874555 4.204855 5.250217 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260671 9.410596 9.524252 8.513307 7.227975 43 H 7.753557 9.007580 9.373752 8.572754 7.247285 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991972 5.008644 3.572870 0.000000 35 H 13.351924 5.625596 7.021262 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292629 6.987956 10.097960 38 H 4.566924 12.444697 9.315186 8.853382 11.462940 39 H 2.665387 14.558793 11.651970 11.032031 13.184469 40 H 2.667073 13.164978 11.392954 10.308047 11.141464 41 H 4.583015 10.754238 8.960347 7.902988 9.013960 42 H 10.847431 4.578904 3.826683 4.525830 6.122993 43 H 10.749844 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302173 4.645019 2.446183 0.000000 40 H 6.530815 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426228 10.337899 8.855459 43 H 3.372047 6.051969 7.701666 9.822277 9.108606 41 42 43 41 H 0.000000 42 H 6.496017 0.000000 43 H 6.740259 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827541922 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475624296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1295. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1295. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3041 2917. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001085 -0.000000191 -0.000000571 2 9 -0.000001851 0.000002682 0.000000612 3 9 0.000000810 -0.000000062 0.000000281 4 8 -0.000001576 0.000000093 -0.000000573 5 1 -0.000001682 0.000000650 -0.000000326 6 7 -0.000002445 -0.000000389 -0.000001225 7 7 -0.000000935 -0.000000657 -0.000000579 8 7 -0.000001280 -0.000000713 -0.000000938 9 7 0.000000676 -0.000000237 0.000000026 10 7 0.000003714 -0.000000769 0.000001043 11 6 -0.000001681 -0.000000298 -0.000000863 12 6 -0.000002168 -0.000000489 -0.000000995 13 6 -0.000000679 -0.000000876 -0.000000704 14 6 -0.000000761 0.000000010 -0.000000263 15 6 -0.000000642 0.000000795 0.000000047 16 6 -0.000001169 0.000001479 0.000000311 17 6 -0.000001089 0.000002014 0.000000660 18 6 -0.000000343 0.000002022 0.000000890 19 6 0.000000454 0.000001482 0.000000918 20 6 0.000000297 0.000000567 0.000000545 21 6 0.000000025 -0.000000167 -0.000000113 22 6 -0.000000048 -0.000000210 -0.000000202 23 6 -0.000000485 -0.000000420 -0.000000408 24 6 0.000000396 -0.000000366 0.000000060 25 6 0.000001110 -0.000000424 0.000000216 26 6 0.000000911 -0.000000603 0.000000090 27 6 0.000001582 -0.000000671 0.000000285 28 6 0.000002472 -0.000000638 0.000000604 29 6 0.000002657 -0.000000474 0.000000803 30 6 0.000001989 -0.000000393 0.000000578 31 6 0.000003104 -0.000000659 0.000000970 32 1 -0.000001651 -0.000000212 -0.000000786 33 1 -0.000002575 -0.000000639 -0.000001354 34 1 -0.000001934 0.000001433 -0.000000054 35 1 -0.000000240 0.000002663 0.000001237 36 1 0.000000694 -0.000000242 0.000000187 37 1 -0.000000842 -0.000000450 -0.000000512 38 1 0.000000246 -0.000000652 -0.000000238 39 1 0.000001422 -0.000000772 0.000000168 40 1 0.000003338 -0.000000439 0.000001098 41 1 0.000002145 -0.000000297 0.000000691 42 1 -0.000000006 -0.000001120 -0.000000558 43 1 -0.000000871 -0.000001363 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003714 RMS 0.000001150 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 0.000000032 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= -1.96D-11 DEPred=-1.56D-12 R= 1.25D+01 Trust test= 1.25D+01 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.16735710D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 -0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 -0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 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2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75916 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44103 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10490 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02666 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20632 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08788 0.00000 0.00000 0.00005 0.00005 -3.08783 D80 0.05478 0.00000 0.00000 0.00005 0.00005 0.05482 D81 0.06411 0.00000 0.00000 0.00005 0.00005 0.06417 D82 -3.07641 0.00000 0.00000 0.00005 0.00005 -3.07636 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.857186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233558 5.343779 7.762168 2 9 0 -0.194401 7.364170 1.412205 3 9 0 2.991351 10.101032 4.849276 4 8 0 2.755374 5.899210 5.089569 5 1 0 1.812173 5.708055 5.018228 6 7 0 4.877958 6.224321 1.533477 7 7 0 4.822036 8.232269 2.564661 8 7 0 4.703348 7.230556 3.463969 9 7 0 1.900421 7.716658 8.766761 10 7 0 -0.131155 9.169923 15.925982 11 6 0 4.927777 7.576505 1.427358 12 6 0 4.727047 6.045527 2.830291 13 6 0 4.437383 7.514109 4.849489 14 6 0 2.941726 7.292268 5.172580 15 6 0 2.057495 8.057058 4.146130 16 6 0 1.276719 7.346046 3.235932 17 6 0 0.554454 8.056584 2.294853 18 6 0 0.537364 9.448235 2.270974 19 6 0 1.343657 10.155245 3.146607 20 6 0 2.095439 9.442820 4.036930 21 6 0 2.587082 7.820918 6.500030 22 6 0 2.230939 7.104865 7.620926 23 6 0 1.795328 5.502574 9.373655 24 6 0 1.660187 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084020 26 6 0 1.083446 6.438395 12.146909 27 6 0 0.720735 6.909109 13.395008 28 6 0 0.549314 8.281624 13.593532 29 6 0 0.744319 9.176107 12.536715 30 6 0 1.106456 8.695384 11.293525 31 6 0 0.173860 8.771802 14.881154 32 1 0 5.052096 8.090966 0.489014 33 1 0 4.635049 5.108499 3.351014 34 1 0 1.258571 6.267417 3.203861 35 1 0 -0.148948 9.934313 1.583828 36 1 0 2.595192 8.894970 6.619388 37 1 0 1.646547 4.628499 9.985831 38 1 0 1.216415 5.374991 12.012086 39 1 0 0.571160 6.221925 14.214394 40 1 0 0.610958 10.236041 12.695239 41 1 0 1.258848 9.376321 10.469649 42 1 0 4.715615 8.544801 5.032930 43 1 0 5.023320 6.850322 5.481711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092179 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446623 4.551621 0.965017 0.000000 6 N 6.823840 5.200268 5.438998 4.154136 4.670016 7 N 6.485189 5.219807 3.473205 4.011161 4.631514 8 N 5.304178 5.311830 3.617961 2.865251 3.618373 9 N 2.598219 7.655196 4.714028 4.189964 4.253678 10 N 9.320896 14.625816 11.546014 11.681501 11.607763 11 C 7.236967 5.126599 4.672527 4.576510 5.108075 12 C 5.570758 5.288708 4.851398 3.002206 3.660251 13 C 4.248632 5.769820 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827745 1.407916 1.951781 15 C 4.524225 3.609083 2.354640 2.456302 2.517649 16 C 5.040975 2.343182 3.623920 2.777719 2.479174 17 C 6.330105 1.348810 4.079622 4.160378 3.809753 18 C 7.062354 2.369872 3.618818 5.045753 4.812639 19 C 6.726480 3.628206 2.370003 4.886909 4.847677 20 C 5.540633 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816462 2.843826 2.389703 2.694515 22 C 1.766743 6.670662 4.151782 2.852438 2.983368 23 C 1.677543 8.414824 6.560967 4.408220 4.360304 24 C 2.557208 8.556315 6.030201 4.879667 4.868675 25 C 3.983338 9.783451 7.036877 6.335878 6.299932 26 C 4.663357 10.850062 8.385133 7.272697 7.202954 27 C 6.038856 12.026310 9.400724 8.610457 8.532539 28 C 6.743324 12.238446 9.259363 9.102746 9.041787 29 C 6.300862 11.310130 8.062342 8.381072 8.348374 30 C 4.997409 10.055090 6.859812 7.001898 6.985809 31 C 8.165394 13.547312 10.504461 10.525737 10.456957 32 H 8.269822 5.376453 5.224837 5.589618 6.057156 33 H 5.028001 5.671915 5.465521 2.679734 3.332821 34 H 4.752039 2.554217 4.517358 2.435547 1.977698 35 H 8.057370 2.576268 4.533478 6.083367 5.788121 36 H 3.748024 6.102453 2.178262 3.367578 3.651474 37 H 2.408503 9.185862 7.625045 5.178570 5.086252 38 H 4.370052 10.876797 8.763088 7.110868 7.027084 39 H 6.720560 12.875825 10.421623 9.388150 9.293743 40 H 7.134581 11.670609 8.200221 9.014036 8.993447 41 H 4.953979 9.391378 5.925822 6.578385 6.593962 42 H 4.884249 6.213839 2.329951 3.293160 4.059226 43 H 3.905500 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875153 6.017665 0.000000 10 N 15.521339 14.280694 13.506863 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204863 1.344025 6.784111 14.312969 13 C 3.585191 2.425727 1.439029 4.671426 12.095535 14 C 4.258236 3.349688 2.454887 3.765974 11.340364 15 C 4.259095 3.189738 2.854643 4.635814 12.033020 16 C 4.138301 3.715544 3.436150 5.578210 12.897520 17 C 4.757054 4.279710 4.388904 6.619121 13.693694 18 C 5.456948 4.463546 4.867933 6.859412 13.674196 19 C 5.526811 4.016916 4.465652 6.151652 12.901874 20 C 4.936438 3.326762 3.467504 5.038747 12.098833 21 C 5.697708 4.544377 3.747636 2.370747 9.902384 22 C 6.696200 5.792292 4.838274 1.340324 8.877945 23 C 8.455289 7.935654 6.809324 2.298158 7.752018 24 C 8.845344 7.970599 6.993614 1.333216 6.837680 25 C 10.265275 9.271425 8.354729 2.431135 5.370336 26 C 11.273379 10.441002 9.440586 3.704971 4.818495 27 C 12.587587 11.656237 10.704676 4.844014 3.498975 28 C 12.977464 11.827704 10.998581 5.044046 2.586975 29 C 12.119044 10.814826 10.088300 4.204654 3.500518 30 C 10.751228 9.498057 8.739868 2.823619 4.818354 31 C 14.379801 13.175457 12.379169 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865340 16.319627 33 H 2.146510 3.226647 2.126159 6.603862 14.047835 34 H 3.986477 4.119162 3.586333 5.784300 13.122815 35 H 6.247908 5.345060 5.864299 7.791818 14.362520 36 H 6.181414 4.673202 4.143823 2.546043 9.701612 37 H 9.188632 8.839947 7.658291 3.329761 7.685710 38 H 11.132362 10.508015 9.416588 4.059976 5.615696 39 H 13.392317 12.562950 11.561313 5.803264 3.480441 40 H 12.605003 11.152439 10.535508 4.841792 3.482103 41 H 10.143383 8.746085 8.096199 2.462910 5.634384 42 H 4.202041 2.490252 2.046711 4.748961 11.939034 43 H 4.000194 3.234111 2.078038 4.614605 11.875688 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248750 3.198132 1.546153 0.000000 15 C 3.982608 3.592241 2.540349 1.555753 0.000000 16 C 4.080964 3.709536 3.552690 2.554554 1.394134 17 C 4.484303 4.662786 4.679485 3.816354 2.384609 18 C 4.846730 5.426298 5.059618 4.341483 2.786106 19 C 4.738315 5.332651 4.409824 3.854222 2.431254 20 C 4.279618 4.463512 3.140841 2.575029 1.390575 21 C 5.592011 4.604177 2.498406 1.472198 2.424267 22 C 6.771681 5.504810 3.566054 2.556313 3.607072 23 C 8.789599 7.190645 5.612023 4.708106 5.824186 24 C 8.969953 7.610519 5.671262 4.773333 5.745745 25 C 10.326184 9.035964 6.991588 6.140968 7.019850 26 C 11.444778 10.011471 8.102987 7.267983 8.220785 27 C 12.703121 11.331794 9.338383 8.525723 9.415226 28 C 12.949282 11.760141 9.600231 8.809931 9.569662 29 C 11.978224 10.948849 8.688751 7.912517 8.566132 30 C 10.639343 9.578974 7.349563 6.542394 7.238590 31 C 14.318977 13.167664 10.972408 10.203260 10.922440 32 H 1.077318 3.125869 4.441213 5.198785 4.726868 33 H 3.142801 1.075935 2.841031 3.309727 3.996247 34 H 4.281675 3.495585 3.790406 2.785532 2.174619 35 H 5.599721 6.360161 6.128324 5.423265 3.867540 36 H 5.842643 5.198210 2.903961 2.186777 2.666124 37 H 9.628326 7.918282 6.519012 5.651596 6.784247 38 H 11.430544 9.852893 8.139610 7.309685 8.353093 39 H 13.576571 12.120244 10.213661 9.408487 10.341511 40 H 12.356099 11.481280 9.143644 8.407656 8.940229 41 H 9.922872 9.026759 6.719904 5.935848 6.508854 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119981 2.786664 1.087952 2.150328 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549210 4.676604 4.973371 4.270905 2.989840 22 C 4.494094 5.664223 6.081248 5.487406 4.281288 23 C 6.429541 7.627069 8.221849 7.786365 6.640500 24 C 6.543476 7.632163 7.996581 7.391344 6.289058 25 C 7.848120 8.849351 9.095740 8.427545 7.403946 26 C 8.959169 9.998069 10.338832 9.741053 8.707610 27 C 10.183657 11.160546 11.411614 10.768248 9.791994 28 C 10.425176 11.300921 11.382506 10.643292 9.750257 29 C 9.494058 10.304616 10.271432 9.460023 8.610633 30 C 8.171567 9.038189 9.071774 8.280080 7.361720 31 C 11.783900 12.612350 12.633541 11.873581 11.033582 32 H 4.727995 4.846754 5.039878 5.007651 4.812176 33 H 4.037108 5.143728 6.065544 6.028656 5.070151 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285806 8.490911 9.164015 8.798389 7.666069 38 H 8.994975 10.102165 10.580250 10.072921 8.995723 39 H 11.058395 12.059922 12.371561 11.771307 10.783245 40 H 9.913314 10.626441 10.454251 9.577042 8.820386 41 H 7.513255 8.310545 8.230673 7.364839 6.487232 42 H 4.061061 5.005065 5.089438 4.185910 2.943430 43 H 4.396166 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004959 4.716508 3.012221 2.499927 1.397114 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157186 3.788730 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502425 7.732755 9.810360 9.939827 11.272997 33 H 4.633323 5.291254 6.670196 7.267152 8.716172 34 H 3.878535 4.599705 6.240149 6.583238 7.950684 35 H 6.010103 7.079279 9.170710 8.914654 9.955228 36 H 1.080695 2.083324 4.442310 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704207 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465575 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865845 6.051868 5.870064 7.065281 43 H 2.813234 3.526815 5.232932 5.433383 6.755118 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444858 1.428010 2.446484 3.707649 32 H 12.425284 13.664632 13.857842 12.840621 11.518283 33 H 9.578636 10.929129 11.474803 10.773129 9.402137 34 H 8.946397 10.225484 10.606854 9.789132 8.447534 35 H 11.194593 12.223428 12.142979 11.015377 9.868596 36 H 6.234872 7.305222 7.293867 6.206410 4.909554 37 H 2.874555 4.204854 5.250214 5.291668 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864509 3.385328 2.139530 1.079662 42 H 8.260647 9.410574 9.524244 8.513314 7.227984 43 H 7.753526 9.007551 9.373739 8.572759 7.247293 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894422 4.154526 0.000000 34 H 11.991986 5.008648 3.572862 0.000000 35 H 13.351948 5.625602 7.021257 4.248734 0.000000 36 H 8.610157 6.653141 5.401911 4.511809 5.828155 37 H 6.580270 10.666582 7.292622 6.987968 10.097976 38 H 4.566925 12.444683 9.315161 8.853419 11.462992 39 H 2.665387 14.558783 11.651949 11.032065 13.184520 40 H 2.667073 13.164990 11.392960 10.308038 11.141452 41 H 4.583015 10.754252 8.960357 7.902972 9.013936 42 H 10.847423 4.578903 3.826683 4.525828 6.122991 43 H 10.749832 5.144613 2.779311 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585778 2.201810 0.000000 39 H 8.302168 4.645019 2.446184 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103903 4.788131 4.288538 4.944315 2.472272 42 H 2.671266 7.020529 8.426192 10.337869 8.855477 43 H 3.372047 6.051958 7.701618 9.822238 9.108623 41 42 43 41 H 0.000000 42 H 6.496043 0.000000 43 H 6.740285 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0824600007 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0472682424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000047 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1893 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2960 851. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001060 -0.000000322 -0.000000569 2 9 -0.000001783 0.000002742 0.000000729 3 9 0.000000951 0.000000072 0.000000410 4 8 -0.000001589 0.000000053 -0.000000573 5 1 -0.000001699 0.000000655 -0.000000359 6 7 -0.000002471 -0.000000372 -0.000001065 7 7 -0.000000981 -0.000000530 -0.000000719 8 7 -0.000001213 -0.000000646 -0.000000747 9 7 0.000000609 -0.000000293 0.000000170 10 7 0.000003677 -0.000000749 0.000001101 11 6 -0.000001661 -0.000000370 -0.000000830 12 6 -0.000002195 -0.000000634 -0.000001326 13 6 -0.000000670 -0.000000889 -0.000000784 14 6 -0.000000599 -0.000000063 -0.000000377 15 6 -0.000000541 0.000000681 0.000000196 16 6 -0.000001336 0.000001341 0.000000170 17 6 -0.000001148 0.000002063 0.000000525 18 6 -0.000000231 0.000002195 0.000001014 19 6 0.000000326 0.000001189 0.000000797 20 6 0.000000120 0.000000829 0.000000336 21 6 -0.000000002 -0.000000126 -0.000000030 22 6 -0.000000121 -0.000000213 -0.000000064 23 6 -0.000000527 -0.000000297 -0.000000325 24 6 0.000000456 -0.000000387 -0.000000089 25 6 0.000001112 -0.000000495 0.000000227 26 6 0.000000914 -0.000000582 0.000000019 27 6 0.000001561 -0.000000684 0.000000282 28 6 0.000002429 -0.000000583 0.000000707 29 6 0.000002677 -0.000000477 0.000000797 30 6 0.000002009 -0.000000396 0.000000594 31 6 0.000003182 -0.000000722 0.000000819 32 1 -0.000001666 -0.000000212 -0.000000742 33 1 -0.000002553 -0.000000633 -0.000001330 34 1 -0.000001907 0.000001401 -0.000000023 35 1 -0.000000196 0.000002605 0.000001289 36 1 0.000000694 -0.000000152 0.000000171 37 1 -0.000000819 -0.000000408 -0.000000560 38 1 0.000000215 -0.000000630 -0.000000232 39 1 0.000001402 -0.000000770 0.000000157 40 1 0.000003357 -0.000000441 0.000001100 41 1 0.000002166 -0.000000306 0.000000702 42 1 0.000000012 -0.000001065 -0.000000543 43 1 -0.000000898 -0.000001382 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003677 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000032 Search for a local minimum. Step number 190 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.27D-11 DEPred=-7.86D-12 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.17076891D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 -0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75916 -0.00000 0.00000 -0.00001 -0.00001 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 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D45 0.10490 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02666 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20632 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 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0.00000 -0.00005 -0.00005 0.06412 D82 -3.07636 -0.00000 0.00000 -0.00005 -0.00005 -3.07641 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-7.541880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233578 5.343779 7.762171 2 9 0 -0.194413 7.364147 1.412226 3 9 0 2.991347 10.101034 4.849271 4 8 0 2.755395 5.899211 5.089573 5 1 0 1.812195 5.708049 5.018232 6 7 0 4.877955 6.224331 1.533470 7 7 0 4.822022 8.232280 2.564650 8 7 0 4.703352 7.230567 3.463962 9 7 0 1.900429 7.716658 8.766761 10 7 0 -0.131174 9.169926 15.925974 11 6 0 4.927760 7.576515 1.427348 12 6 0 4.727056 6.045537 2.830285 13 6 0 4.437392 7.514119 4.849483 14 6 0 2.941739 7.292270 5.172581 15 6 0 2.057497 8.057053 4.146135 16 6 0 1.276719 7.346035 3.235944 17 6 0 0.554444 8.056567 2.294868 18 6 0 0.537346 9.448218 2.270987 19 6 0 1.343641 10.155234 3.146613 20 6 0 2.095432 9.442815 4.036932 21 6 0 2.587094 7.820919 6.500032 22 6 0 2.230952 7.104865 7.620928 23 6 0 1.795342 5.502574 9.373657 24 6 0 1.660194 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084018 26 6 0 1.083392 6.438392 12.146895 27 6 0 0.720675 6.909106 13.394992 28 6 0 0.549306 8.281626 13.593527 29 6 0 0.744366 9.176113 12.536723 30 6 0 1.106507 8.695388 11.293535 31 6 0 0.173846 8.771805 14.881148 32 1 0 5.052067 8.090976 0.489003 33 1 0 4.635072 5.108509 3.351010 34 1 0 1.258577 6.267406 3.203875 35 1 0 -0.148973 9.934290 1.583845 36 1 0 2.595202 8.894972 6.619389 37 1 0 1.646566 4.628499 9.985833 38 1 0 1.216318 5.374983 12.012062 39 1 0 0.571057 6.221919 14.214367 40 1 0 0.611044 10.236050 12.695257 41 1 0 1.258942 9.376329 10.469669 42 1 0 4.715619 8.544813 5.032922 43 1 0 5.023336 6.850336 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446618 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438994 4.154134 4.670010 7 N 6.485191 5.219804 3.473199 4.011158 4.631507 8 N 5.304183 5.311833 3.617959 2.865250 3.618371 9 N 2.598219 7.655182 4.714030 4.189964 4.253676 10 N 9.320897 14.625789 11.546014 11.681501 11.607761 11 C 7.236968 5.126596 4.672521 4.576506 5.108068 12 C 5.570763 5.288713 4.851397 3.002206 3.660249 13 C 4.248639 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479170 17 C 6.330096 1.348810 4.079622 4.160378 3.809749 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843828 2.389704 2.694516 22 C 1.766743 6.670652 4.151784 2.852438 2.983367 23 C 1.677543 8.414806 6.560970 4.408219 4.360302 24 C 2.557209 8.556297 6.030204 4.879667 4.868672 25 C 3.983338 9.783430 7.036879 6.335878 6.299929 26 C 4.663358 10.850019 8.385138 7.272696 7.202943 27 C 6.038857 12.026268 9.400728 8.610457 8.532529 28 C 6.743325 12.238422 9.259364 9.102745 9.041785 29 C 6.300863 11.310126 8.062340 8.381072 8.348379 30 C 4.997409 10.055091 6.859810 7.001899 6.985815 31 C 8.165395 13.547286 10.504461 10.525737 10.456954 32 H 8.269822 5.376446 5.224829 5.589614 6.057147 33 H 5.028008 5.671923 5.465521 2.679738 3.332823 34 H 4.752029 2.554217 4.517359 2.435547 1.977692 35 H 8.057360 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408502 9.185843 7.625047 5.178569 5.086248 38 H 4.370053 10.876739 8.763096 7.110867 7.027066 39 H 6.720561 12.875769 10.421629 9.388149 9.293728 40 H 7.134582 11.670620 8.200217 9.014036 8.993457 41 H 4.953980 9.391400 5.925816 6.578386 6.593977 42 H 4.884255 6.213842 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017669 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204864 1.344026 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854643 4.635809 12.033012 16 C 4.138301 3.715540 3.436152 5.578200 12.897504 17 C 4.757054 4.279706 4.388906 6.619110 13.693674 18 C 5.456947 4.463541 4.867933 6.859401 13.674175 19 C 5.526808 4.016910 4.465651 6.151644 12.901859 20 C 4.936435 3.326755 3.467503 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455292 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273390 10.441015 9.440603 3.704972 4.818494 27 C 12.587597 11.656249 10.704691 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119041 10.814820 10.088296 4.204653 3.500519 30 C 10.751224 9.498050 8.739863 2.823617 4.818354 31 C 14.379804 13.175460 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603868 14.047844 34 H 3.986477 4.119160 3.586335 5.784290 13.122799 35 H 6.247907 5.345055 5.864300 7.791805 14.362494 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188634 8.839950 7.658297 3.329761 7.685714 38 H 11.132379 10.508036 9.416614 4.059978 5.615695 39 H 13.392331 12.562967 11.561334 5.803265 3.480441 40 H 12.604995 11.152426 10.535498 4.841790 3.482104 41 H 10.143373 8.746069 8.096184 2.462907 5.634384 42 H 4.202042 2.490254 2.046712 4.748967 11.939043 43 H 4.000194 3.234113 2.078038 4.614615 11.875702 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198132 1.546153 0.000000 15 C 3.982603 3.592242 2.540349 1.555754 0.000000 16 C 4.080961 3.709539 3.552692 2.554554 1.394135 17 C 4.484298 4.662789 4.679486 3.816355 2.384609 18 C 4.846724 5.426299 5.059619 4.341483 2.786105 19 C 4.738309 5.332651 4.409824 3.854222 2.431254 20 C 4.279612 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504813 3.566059 2.556314 3.607067 23 C 8.789602 7.190651 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991596 6.140968 7.019843 26 C 11.444788 10.011485 8.103008 7.267985 8.220772 27 C 12.703129 11.331808 9.338402 8.525724 9.415212 28 C 12.949284 11.760148 9.600239 8.809931 9.569654 29 C 11.978218 10.948848 8.688747 7.912515 8.566129 30 C 10.639337 9.578971 7.349558 6.542392 7.238589 31 C 14.318978 13.167671 10.972416 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198781 4.726861 33 H 3.142801 1.075935 2.841031 3.309729 3.996252 34 H 4.281672 3.495589 3.790408 2.785532 2.174619 35 H 5.599716 6.360163 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918288 6.519019 5.651596 6.784241 38 H 11.430560 9.852916 8.139641 7.309689 8.353076 39 H 13.576584 12.120262 10.213686 9.408489 10.341495 40 H 12.356088 11.481272 9.143633 8.407653 8.940231 41 H 9.922859 9.026748 6.719886 5.935845 6.508860 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494086 5.664215 6.081240 5.487400 4.281285 23 C 6.429529 7.627054 8.221836 7.786356 6.640495 24 C 6.543464 7.632148 7.996567 7.391334 6.289053 25 C 7.848106 8.849334 9.095724 8.427534 7.403940 26 C 8.959143 9.998035 10.338800 9.741032 8.707599 27 C 10.183632 11.160513 11.411582 10.768226 9.791982 28 C 10.425162 11.300902 11.382487 10.643279 9.750250 29 C 9.494055 10.304613 10.271429 9.460020 8.610631 30 C 8.171567 9.038190 9.071774 8.280079 7.361719 31 C 11.783884 12.612330 12.633520 11.873567 11.033574 32 H 4.727988 4.846746 5.039869 5.007642 4.812168 33 H 4.037114 5.143734 6.065549 6.028659 5.070154 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285794 8.490897 9.164001 8.798380 7.666064 38 H 8.994940 10.102120 10.580207 10.072893 8.995709 39 H 11.058362 12.059878 12.371519 11.771280 10.783231 40 H 9.913320 10.626450 10.454258 9.577046 8.820386 41 H 7.513268 8.310564 8.230691 7.364850 6.487237 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633327 5.291259 6.670204 7.267160 8.716180 34 H 3.878533 4.599697 6.240136 6.583225 7.950670 35 H 6.010100 7.079270 9.170694 8.914637 9.955209 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051877 5.870073 7.065290 43 H 2.813236 3.526823 5.232946 5.433396 6.755132 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425291 13.664638 13.857841 12.840614 11.518276 33 H 9.578653 10.929145 11.474812 10.773129 9.402136 34 H 8.946370 10.225458 10.606839 9.789130 8.447534 35 H 11.194554 12.223388 12.142955 11.015372 9.868596 36 H 6.234876 7.305225 7.293866 6.206406 4.909551 37 H 2.874555 4.204855 5.250217 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260671 9.410597 9.524253 8.513309 7.227976 43 H 7.753557 9.007580 9.373753 8.572756 7.247287 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894431 4.154526 0.000000 34 H 11.991971 5.008643 3.572871 0.000000 35 H 13.351923 5.625594 7.021262 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292630 6.987955 10.097960 38 H 4.566924 12.444697 9.315186 8.853382 11.462940 39 H 2.665387 14.558793 11.651971 11.032031 13.184469 40 H 2.667073 13.164978 11.392955 10.308044 11.141461 41 H 4.583015 10.754238 8.960349 7.902986 9.013957 42 H 10.847432 4.578905 3.826682 4.525830 6.122993 43 H 10.749845 5.144615 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530815 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426228 10.337899 8.855461 43 H 3.372047 6.051969 7.701666 9.822277 9.108609 41 42 43 41 H 0.000000 42 H 6.496019 0.000000 43 H 6.740261 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827949684 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476032044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3338 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1757 1273. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001094 -0.000000192 -0.000000564 2 9 -0.000001808 0.000002702 0.000000648 3 9 0.000000855 -0.000000058 0.000000320 4 8 -0.000001506 0.000000084 -0.000000592 5 1 -0.000001739 0.000000664 -0.000000317 6 7 -0.000002444 -0.000000308 -0.000001208 7 7 -0.000000899 -0.000000544 -0.000000635 8 7 -0.000001306 -0.000000763 -0.000000946 9 7 0.000000666 -0.000000263 0.000000081 10 7 0.000003714 -0.000000764 0.000001052 11 6 -0.000001704 -0.000000385 -0.000000866 12 6 -0.000002142 -0.000000547 -0.000001029 13 6 -0.000000689 -0.000000874 -0.000000644 14 6 -0.000000774 -0.000000081 -0.000000278 15 6 -0.000000533 0.000000703 0.000000154 16 6 -0.000001276 0.000001397 0.000000162 17 6 -0.000001118 0.000002137 0.000000649 18 6 -0.000000299 0.000002033 0.000000944 19 6 0.000000377 0.000001283 0.000000848 20 6 0.000000255 0.000000817 0.000000481 21 6 0.000000036 -0.000000170 -0.000000140 22 6 -0.000000053 -0.000000236 -0.000000124 23 6 -0.000000482 -0.000000405 -0.000000391 24 6 0.000000400 -0.000000361 0.000000023 25 6 0.000001119 -0.000000423 0.000000185 26 6 0.000000908 -0.000000598 0.000000086 27 6 0.000001580 -0.000000650 0.000000281 28 6 0.000002475 -0.000000644 0.000000610 29 6 0.000002657 -0.000000483 0.000000824 30 6 0.000001993 -0.000000417 0.000000568 31 6 0.000003103 -0.000000669 0.000000941 32 1 -0.000001654 -0.000000211 -0.000000771 33 1 -0.000002584 -0.000000647 -0.000001341 34 1 -0.000001932 0.000001418 -0.000000039 35 1 -0.000000229 0.000002653 0.000001253 36 1 0.000000686 -0.000000173 0.000000187 37 1 -0.000000843 -0.000000426 -0.000000530 38 1 0.000000242 -0.000000647 -0.000000238 39 1 0.000001415 -0.000000777 0.000000169 40 1 0.000003344 -0.000000434 0.000001099 41 1 0.000002149 -0.000000295 0.000000697 42 1 -0.000000006 -0.000001070 -0.000000554 43 1 -0.000000858 -0.000001375 -0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003714 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000019 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= -1.18D-11 DEPred=-7.54D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.49799333D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-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 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 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0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08788 0.00000 0.00000 0.00003 0.00003 -3.08785 D80 0.05478 0.00000 0.00000 0.00003 0.00003 0.05481 D81 0.06412 0.00000 0.00000 0.00003 0.00003 0.06415 D82 -3.07641 0.00000 0.00000 0.00003 0.00003 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-3.092009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233565 5.343779 7.762169 2 9 0 -0.194406 7.364162 1.412213 3 9 0 2.991350 10.101033 4.849274 4 8 0 2.755382 5.899210 5.089570 5 1 0 1.812182 5.708053 5.018230 6 7 0 4.877957 6.224325 1.533474 7 7 0 4.822031 8.232273 2.564657 8 7 0 4.703350 7.230560 3.463966 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131162 9.169924 15.925979 11 6 0 4.927771 7.576509 1.427354 12 6 0 4.727050 6.045531 2.830289 13 6 0 4.437387 7.514113 4.849487 14 6 0 2.941732 7.292269 5.172581 15 6 0 2.057496 8.057056 4.146132 16 6 0 1.276719 7.346042 3.235936 17 6 0 0.554450 8.056578 2.294859 18 6 0 0.537357 9.448229 2.270979 19 6 0 1.343651 10.155241 3.146610 20 6 0 2.095437 9.442818 4.036931 21 6 0 2.587087 7.820918 6.500031 22 6 0 2.230944 7.104865 7.620927 23 6 0 1.795333 5.502574 9.373656 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083426 6.438394 12.146904 27 6 0 0.720713 6.909108 13.395002 28 6 0 0.549311 8.281625 13.593530 29 6 0 0.744336 9.176109 12.536718 30 6 0 1.106474 8.695385 11.293528 31 6 0 0.173854 8.771803 14.881152 32 1 0 5.052086 8.090971 0.489010 33 1 0 4.635057 5.108503 3.351012 34 1 0 1.258573 6.267413 3.203866 35 1 0 -0.148958 9.934305 1.583836 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646553 4.628499 9.985832 38 1 0 1.216380 5.374988 12.012077 39 1 0 0.571123 6.221923 14.214384 40 1 0 0.610989 10.236045 12.695245 41 1 0 1.258882 9.376324 10.469656 42 1 0 4.715617 8.544805 5.032927 43 1 0 5.023326 6.850327 5.481707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446622 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154136 4.670014 7 N 6.485190 5.219807 3.473202 4.011161 4.631512 8 N 5.304181 5.311831 3.617960 2.865251 3.618373 9 N 2.598219 7.655190 4.714029 4.189964 4.253677 10 N 9.320897 14.625805 11.546014 11.681501 11.607762 11 C 7.236968 5.126599 4.672524 4.576509 5.108073 12 C 5.570760 5.288710 4.851397 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479173 17 C 6.330102 1.348810 4.079622 4.160378 3.809752 18 C 7.062351 2.369871 3.618818 5.045753 4.812638 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694515 22 C 1.766743 6.670659 4.151783 2.852439 2.983367 23 C 1.677543 8.414817 6.560969 4.408220 4.360303 24 C 2.557209 8.556308 6.030203 4.879667 4.868673 25 C 3.983338 9.783443 7.036878 6.335879 6.299930 26 C 4.663357 10.850045 8.385136 7.272697 7.202949 27 C 6.038856 12.026294 9.400726 8.610457 8.532535 28 C 6.743324 12.238437 9.259363 9.102746 9.041786 29 C 6.300863 11.310128 8.062341 8.381073 8.348375 30 C 4.997409 10.055090 6.859812 7.001899 6.985811 31 C 8.165395 13.547301 10.504461 10.525737 10.456955 32 H 8.269823 5.376451 5.224833 5.589617 6.057153 33 H 5.028004 5.671918 5.465521 2.679735 3.332822 34 H 4.752035 2.554217 4.517358 2.435547 1.977696 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185854 7.625046 5.178570 5.086250 38 H 4.370052 10.876775 8.763091 7.110868 7.027077 39 H 6.720560 12.875804 10.421626 9.388150 9.293737 40 H 7.134582 11.670612 8.200220 9.014036 8.993450 41 H 4.953979 9.391385 5.925820 6.578386 6.593967 42 H 4.884251 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033017 16 C 4.138301 3.715543 3.436151 5.578206 12.897514 17 C 4.757054 4.279709 4.388905 6.619117 13.693686 18 C 5.456948 4.463545 4.867933 6.859408 13.674187 19 C 5.526809 4.016914 4.465652 6.151649 12.901868 20 C 4.936437 3.326759 3.467504 5.038745 12.098830 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455291 7.935655 6.809327 2.298158 7.752018 24 C 8.845346 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273384 10.441007 9.440592 3.704971 4.818495 27 C 12.587591 11.656241 10.704682 4.844014 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119044 10.814824 10.088299 4.204654 3.500518 30 C 10.751227 9.498054 8.739867 2.823618 4.818354 31 C 14.379803 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047839 34 H 3.986477 4.119162 3.586334 5.784296 13.122809 35 H 6.247908 5.345059 5.864300 7.791812 14.362509 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658294 3.329761 7.685712 38 H 11.132369 10.508023 9.416597 4.059977 5.615696 39 H 13.392323 12.562957 11.561321 5.803264 3.480441 40 H 12.605001 11.152435 10.535505 4.841791 3.482103 41 H 10.143380 8.746079 8.096194 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554555 1.394135 17 C 4.484302 4.662788 4.679486 3.816355 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566056 2.556314 3.607070 23 C 8.789601 7.190648 5.612027 4.708107 5.824184 24 C 8.969954 7.610522 5.671266 4.773333 5.745743 25 C 10.326185 9.035967 6.991591 6.140968 7.019847 26 C 11.444782 10.011476 8.102995 7.267984 8.220781 27 C 12.703124 11.331800 9.338390 8.525723 9.415221 28 C 12.949283 11.760144 9.600234 8.809931 9.569659 29 C 11.978222 10.948849 8.688750 7.912516 8.566131 30 C 10.639341 9.578973 7.349562 6.542393 7.238590 31 C 14.318977 13.167667 10.972411 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281674 3.495586 3.790407 2.785532 2.174619 35 H 5.599720 6.360162 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918285 6.519015 5.651597 6.784245 38 H 11.430550 9.852902 8.139622 7.309686 8.353087 39 H 13.576576 12.120251 10.213670 9.408488 10.341505 40 H 12.356096 11.481277 9.143640 8.407655 8.940230 41 H 9.922868 9.026755 6.719898 5.935847 6.508856 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398479 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494091 5.664220 6.081245 5.487403 4.281287 23 C 6.429536 7.627063 8.221844 7.786361 6.640498 24 C 6.543472 7.632157 7.996575 7.391340 6.289056 25 C 7.848115 8.849344 9.095734 8.427540 7.403944 26 C 8.959159 9.998056 10.338819 9.741045 8.707605 27 C 10.183648 11.160534 11.411601 10.768239 9.791989 28 C 10.425171 11.300913 11.382498 10.643286 9.750254 29 C 9.494057 10.304614 10.271430 9.460021 8.610632 30 C 8.171567 9.038189 9.071773 8.280079 7.361719 31 C 11.783894 12.612342 12.633532 11.873575 11.033579 32 H 4.727993 4.846751 5.039875 5.007647 4.812173 33 H 4.037110 5.143730 6.065546 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686816 37 H 7.285802 8.490906 9.164009 8.798385 7.666067 38 H 8.994962 10.102148 10.580234 10.072910 8.995718 39 H 11.058383 12.059905 12.371545 11.771296 10.783240 40 H 9.913316 10.626444 10.454253 9.577043 8.820386 41 H 7.513259 8.310551 8.230679 7.364842 6.487234 42 H 4.061062 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397114 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272998 33 H 4.633325 5.291256 6.670199 7.267156 8.716176 34 H 3.878534 4.599702 6.240144 6.583233 7.950679 35 H 6.010101 7.079275 9.170704 8.914647 9.955220 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232938 5.433388 6.755124 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425287 13.664634 13.857842 12.840619 11.518280 33 H 9.578643 10.929136 11.474807 10.773129 9.402137 34 H 8.946387 10.225475 10.606848 9.789131 8.447534 35 H 11.194578 12.223412 12.142968 11.015374 9.868595 36 H 6.234874 7.305223 7.293867 6.206409 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260656 9.410583 9.524247 8.513312 7.227981 43 H 7.753538 9.007562 9.373745 8.572758 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991980 5.008647 3.572865 0.000000 35 H 13.351937 5.625600 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828154 37 H 6.580271 10.666583 7.292626 6.987963 10.097969 38 H 4.566925 12.444689 9.315171 8.853405 11.462972 39 H 2.665387 14.558787 11.651958 11.032052 13.184500 40 H 2.667073 13.164986 11.392958 10.308040 11.141454 41 H 4.583015 10.754247 8.960354 7.902977 9.013943 42 H 10.847427 4.578904 3.826683 4.525829 6.122992 43 H 10.749837 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530819 6.313310 4.946017 4.292149 0.000000 41 H 4.103901 4.788133 4.288538 4.944315 2.472272 42 H 2.671266 7.020532 8.426205 10.337880 8.855472 43 H 3.372047 6.051963 7.701636 9.822253 9.108618 41 42 43 41 H 0.000000 42 H 6.496034 0.000000 43 H 6.740277 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825553302 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473635705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2522 798. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3314 2647. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001079 -0.000000271 -0.000000532 2 9 -0.000001821 0.000002706 0.000000667 3 9 0.000000896 0.000000025 0.000000364 4 8 -0.000001606 0.000000081 -0.000000573 5 1 -0.000001678 0.000000654 -0.000000349 6 7 -0.000002466 -0.000000368 -0.000001108 7 7 -0.000000966 -0.000000556 -0.000000682 8 7 -0.000001236 -0.000000677 -0.000000800 9 7 0.000000622 -0.000000305 0.000000154 10 7 0.000003684 -0.000000752 0.000001088 11 6 -0.000001666 -0.000000367 -0.000000831 12 6 -0.000002185 -0.000000591 -0.000001233 13 6 -0.000000662 -0.000000867 -0.000000740 14 6 -0.000000674 -0.000000060 -0.000000357 15 6 -0.000000572 0.000000727 0.000000154 16 6 -0.000001255 0.000001397 0.000000249 17 6 -0.000001129 0.000001991 0.000000580 18 6 -0.000000312 0.000002095 0.000000921 19 6 0.000000415 0.000001454 0.000000888 20 6 0.000000197 0.000000650 0.000000418 21 6 -0.000000005 -0.000000140 -0.000000016 22 6 -0.000000082 -0.000000198 -0.000000150 23 6 -0.000000503 -0.000000331 -0.000000376 24 6 0.000000441 -0.000000365 -0.000000067 25 6 0.000001113 -0.000000483 0.000000217 26 6 0.000000912 -0.000000583 0.000000031 27 6 0.000001566 -0.000000687 0.000000278 28 6 0.000002441 -0.000000595 0.000000683 29 6 0.000002674 -0.000000473 0.000000797 30 6 0.000002006 -0.000000405 0.000000592 31 6 0.000003162 -0.000000706 0.000000856 32 1 -0.000001662 -0.000000209 -0.000000755 33 1 -0.000002559 -0.000000630 -0.000001339 34 1 -0.000001914 0.000001419 -0.000000032 35 1 -0.000000225 0.000002637 0.000001257 36 1 0.000000698 -0.000000201 0.000000169 37 1 -0.000000824 -0.000000404 -0.000000557 38 1 0.000000224 -0.000000630 -0.000000230 39 1 0.000001407 -0.000000770 0.000000160 40 1 0.000003352 -0.000000440 0.000001100 41 1 0.000002160 -0.000000302 0.000000701 42 1 0.000000001 -0.000001093 -0.000000554 43 1 -0.000000889 -0.000001374 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001150 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 0.000000015 Search for a local minimum. Step number 192 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 2.64D-11 DEPred=-3.09D-12 R=-8.53D+00 Trust test=-8.53D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.72312123D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-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 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 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0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00002 -0.00002 -3.08787 D80 0.05481 -0.00000 0.00000 -0.00002 -0.00002 0.05478 D81 0.06415 -0.00000 0.00000 -0.00003 -0.00003 0.06412 D82 -3.07638 -0.00000 0.00000 -0.00002 -0.00002 -3.07641 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.955675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233575 5.343779 7.762171 2 9 0 -0.194411 7.364150 1.412223 3 9 0 2.991347 10.101034 4.849272 4 8 0 2.755392 5.899211 5.089572 5 1 0 1.812192 5.708050 5.018232 6 7 0 4.877955 6.224329 1.533471 7 7 0 4.822024 8.232278 2.564652 8 7 0 4.703352 7.230566 3.463963 9 7 0 1.900428 7.716658 8.766761 10 7 0 -0.131171 9.169925 15.925975 11 6 0 4.927763 7.576514 1.427350 12 6 0 4.727055 6.045536 2.830286 13 6 0 4.437391 7.514118 4.849484 14 6 0 2.941737 7.292270 5.172581 15 6 0 2.057497 8.057054 4.146135 16 6 0 1.276719 7.346036 3.235942 17 6 0 0.554445 8.056569 2.294866 18 6 0 0.537348 9.448220 2.270985 19 6 0 1.343643 10.155235 3.146612 20 6 0 2.095433 9.442815 4.036932 21 6 0 2.587092 7.820919 6.500032 22 6 0 2.230951 7.104865 7.620928 23 6 0 1.795341 5.502574 9.373657 24 6 0 1.660193 6.847937 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083399 6.438392 12.146897 27 6 0 0.720683 6.909106 13.394994 28 6 0 0.549307 8.281626 13.593528 29 6 0 0.744361 9.176112 12.536722 30 6 0 1.106501 8.695388 11.293534 31 6 0 0.173848 8.771804 14.881149 32 1 0 5.052071 8.090975 0.489004 33 1 0 4.635069 5.108508 3.351011 34 1 0 1.258576 6.267407 3.203872 35 1 0 -0.148970 9.934293 1.583843 36 1 0 2.595200 8.894972 6.619389 37 1 0 1.646564 4.628499 9.985833 38 1 0 1.216330 5.374984 12.012065 39 1 0 0.571070 6.221920 14.214371 40 1 0 0.611034 10.236049 12.695255 41 1 0 1.258930 9.376328 10.469667 42 1 0 4.715618 8.544811 5.032923 43 1 0 5.023334 6.850335 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154135 4.670011 7 N 6.485191 5.219805 3.473200 4.011159 4.631508 8 N 5.304182 5.311832 3.617959 2.865251 3.618371 9 N 2.598219 7.655184 4.714030 4.189964 4.253676 10 N 9.320897 14.625793 11.546014 11.681501 11.607761 11 C 7.236968 5.126597 4.672522 4.576507 5.108069 12 C 5.570762 5.288712 4.851397 3.002206 3.660250 13 C 4.248637 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354641 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479170 17 C 6.330097 1.348810 4.079622 4.160378 3.809749 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670654 4.151783 2.852438 2.983367 23 C 1.677543 8.414808 6.560969 4.408220 4.360302 24 C 2.557209 8.556300 6.030203 4.879667 4.868672 25 C 3.983338 9.783433 7.036879 6.335878 6.299929 26 C 4.663357 10.850025 8.385138 7.272696 7.202944 27 C 6.038857 12.026274 9.400728 8.610457 8.532531 28 C 6.743324 12.238426 9.259364 9.102745 9.041785 29 C 6.300863 11.310127 8.062340 8.381072 8.348378 30 C 4.997409 10.055092 6.859810 7.001899 6.985814 31 C 8.165395 13.547290 10.504461 10.525737 10.456954 32 H 8.269822 5.376448 5.224831 5.589615 6.057149 33 H 5.028007 5.671922 5.465521 2.679737 3.332823 34 H 4.752031 2.554217 4.517359 2.435547 1.977693 35 H 8.057362 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185846 7.625047 5.178569 5.086249 38 H 4.370052 10.876746 8.763095 7.110867 7.027068 39 H 6.720560 12.875777 10.421628 9.388149 9.293730 40 H 7.134582 11.670619 8.200217 9.014036 8.993455 41 H 4.953980 9.391398 5.925817 6.578386 6.593975 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905508 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963240 6.875154 6.017669 0.000000 10 N 15.521342 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635810 12.033013 16 C 4.138301 3.715541 3.436152 5.578202 12.897507 17 C 4.757054 4.279707 4.388906 6.619111 13.693677 18 C 5.456947 4.463542 4.867933 6.859403 13.674178 19 C 5.526808 4.016912 4.465652 6.151645 12.901861 20 C 4.936436 3.326757 3.467504 5.038743 12.098826 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935656 6.809329 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265277 9.271428 8.354735 2.431134 5.370337 26 C 11.273388 10.441013 9.440600 3.704972 4.818494 27 C 12.587596 11.656247 10.704689 4.844015 3.498975 28 C 12.977466 11.827707 10.998586 5.044045 2.586975 29 C 12.119041 10.814821 10.088296 4.204653 3.500519 30 C 10.751224 9.498051 8.739864 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047843 34 H 3.986477 4.119161 3.586335 5.784292 13.122801 35 H 6.247908 5.345056 5.864301 7.791807 14.362498 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685713 38 H 11.132377 10.508033 9.416610 4.059978 5.615695 39 H 13.392329 12.562965 11.561331 5.803265 3.480441 40 H 12.604996 11.152428 10.535499 4.841790 3.482104 41 H 10.143374 8.746071 8.096186 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939042 43 H 4.000194 3.234112 2.078038 4.614614 11.875700 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709539 3.552691 2.554554 1.394135 17 C 4.484299 4.662789 4.679486 3.816354 2.384609 18 C 4.846725 5.426299 5.059619 4.341483 2.786105 19 C 4.738310 5.332651 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190651 5.612030 4.708107 5.824181 24 C 8.969955 7.610524 5.671269 4.773333 5.745740 25 C 10.326186 9.035969 6.991595 6.140968 7.019844 26 C 11.444787 10.011483 8.103005 7.267985 8.220774 27 C 12.703128 11.331806 9.338400 8.525724 9.415214 28 C 12.949284 11.760147 9.600238 8.809931 9.569656 29 C 11.978219 10.948848 8.688748 7.912515 8.566130 30 C 10.639338 9.578971 7.349558 6.542392 7.238590 31 C 14.318978 13.167670 10.972414 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495588 3.790407 2.785532 2.174619 35 H 5.599717 6.360163 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651596 6.784241 38 H 11.430558 9.852913 8.139637 7.309689 8.353078 39 H 13.576583 12.120260 10.213683 9.408489 10.341497 40 H 12.356090 11.481273 9.143634 8.407653 8.940231 41 H 9.922861 9.026749 6.719888 5.935845 6.508860 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664216 6.081241 5.487401 4.281285 23 C 6.429530 7.627056 8.221838 7.786358 6.640496 24 C 6.543466 7.632151 7.996569 7.391336 6.289053 25 C 7.848108 8.849336 9.095726 8.427535 7.403941 26 C 8.959146 9.998040 10.338804 9.741035 8.707600 27 C 10.183635 11.160518 11.411586 10.768229 9.791984 28 C 10.425164 11.300904 11.382489 10.643280 9.750251 29 C 9.494056 10.304614 10.271430 9.460020 8.610631 30 C 8.171567 9.038190 9.071774 8.280080 7.361719 31 C 11.783886 12.612332 12.633523 11.873569 11.033575 32 H 4.727990 4.846747 5.039871 5.007643 4.812169 33 H 4.037114 5.143733 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285796 8.490899 9.164003 8.798381 7.666065 38 H 8.994944 10.102126 10.580213 10.072897 8.995711 39 H 11.058367 12.059884 12.371524 11.771283 10.783233 40 H 9.913320 10.626449 10.454258 9.577046 8.820386 41 H 7.513267 8.310562 8.230689 7.364849 6.487237 42 H 4.061063 5.005067 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157184 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670203 7.267159 8.716179 34 H 3.878533 4.599699 6.240138 6.583227 7.950672 35 H 6.010100 7.079271 9.170697 8.914640 9.955211 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870072 7.065288 43 H 2.813236 3.526822 5.232944 5.433394 6.755130 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840615 11.518277 33 H 9.578651 10.929143 11.474810 10.773129 9.402136 34 H 8.946374 10.225462 10.606841 9.789130 8.447534 35 H 11.194559 12.223393 12.142958 11.015373 9.868596 36 H 6.234875 7.305225 7.293866 6.206407 4.909551 37 H 2.874555 4.204855 5.250216 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260668 9.410594 9.524251 8.513309 7.227977 43 H 7.753553 9.007576 9.373751 8.572756 7.247287 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991973 5.008644 3.572870 0.000000 35 H 13.351926 5.625596 7.021262 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292629 6.987957 10.097962 38 H 4.566924 12.444695 9.315183 8.853387 11.462947 39 H 2.665387 14.558792 11.651968 11.032035 13.184476 40 H 2.667073 13.164980 11.392955 10.308044 11.141460 41 H 4.583015 10.754240 8.960349 7.902984 9.013955 42 H 10.847431 4.578904 3.826683 4.525830 6.122993 43 H 10.749843 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585784 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103896 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426223 10.337895 8.855463 43 H 3.372047 6.051968 7.701659 9.822272 9.108610 41 42 43 41 H 0.000000 42 H 6.496022 0.000000 43 H 6.740264 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827397308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475479681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2310 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3144 3020. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 3 cycles NFock= 3 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 -0.000001120 -0.000000206 -0.000000447 2 9 -0.000001804 0.000002706 0.000000656 3 9 0.000000812 -0.000000056 0.000000293 4 8 -0.000001547 0.000000065 -0.000000590 5 1 -0.000001702 0.000000671 -0.000000327 6 7 -0.000002449 -0.000000326 -0.000001177 7 7 -0.000000910 -0.000000541 -0.000000676 8 7 -0.000001295 -0.000000733 -0.000000884 9 7 0.000000644 -0.000000329 0.000000153 10 7 0.000003691 -0.000000740 0.000001118 11 6 -0.000001691 -0.000000364 -0.000000850 12 6 -0.000002159 -0.000000584 -0.000001102 13 6 -0.000000677 -0.000000863 -0.000000665 14 6 -0.000000765 -0.000000107 -0.000000256 15 6 -0.000000500 0.000000675 0.000000191 16 6 -0.000001293 0.000001393 0.000000151 17 6 -0.000001165 0.000002022 0.000000602 18 6 -0.000000402 0.000001859 0.000000833 19 6 0.000000406 0.000001763 0.000000867 20 6 0.000000397 0.000000661 0.000000618 21 6 0.000000007 -0.000000171 -0.000000044 22 6 -0.000000043 -0.000000214 -0.000000184 23 6 -0.000000479 -0.000000322 -0.000000448 24 6 0.000000419 -0.000000409 -0.000000031 25 6 0.000001131 -0.000000465 0.000000159 26 6 0.000000916 -0.000000579 0.000000065 27 6 0.000001576 -0.000000581 0.000000293 28 6 0.000002445 -0.000000605 0.000000704 29 6 0.000002639 -0.000000527 0.000000878 30 6 0.000001982 -0.000000413 0.000000598 31 6 0.000003179 -0.000000758 0.000000711 32 1 -0.000001654 -0.000000214 -0.000000763 33 1 -0.000002580 -0.000000643 -0.000001337 34 1 -0.000001926 0.000001410 -0.000000038 35 1 -0.000000227 0.000002672 0.000001243 36 1 0.000000690 -0.000000191 0.000000173 37 1 -0.000000827 -0.000000367 -0.000000574 38 1 0.000000248 -0.000000632 -0.000000230 39 1 0.000001429 -0.000000772 0.000000153 40 1 0.000003339 -0.000000448 0.000001084 41 1 0.000002141 -0.000000294 0.000000692 42 1 -0.000000003 -0.000001073 -0.000000557 43 1 -0.000000871 -0.000001373 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000039 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= -1.09D-11 DEPred=-1.96D-12 R= 5.58D+00 Trust test= 5.58D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.85181406D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 -0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76900 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75916 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44103 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93117 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08116 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23535 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12355 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21053 D44 1.01783 -0.00000 0.00000 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-3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08787 0.00000 0.00000 0.00006 0.00006 -3.08781 D80 0.05478 0.00000 0.00000 0.00006 0.00006 0.05484 D81 0.06412 0.00000 0.00000 0.00006 0.00006 0.06419 D82 -3.07641 0.00000 0.00000 0.00006 0.00006 -3.07634 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.254202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233550 5.343779 7.762167 2 9 0 -0.194396 7.364180 1.412197 3 9 0 2.991354 10.101032 4.849278 4 8 0 2.755366 5.899211 5.089568 5 1 0 1.812165 5.708058 5.018225 6 7 0 4.877957 6.224315 1.533481 7 7 0 4.822040 8.232263 2.564663 8 7 0 4.703347 7.230551 3.463972 9 7 0 1.900418 7.716658 8.766761 10 7 0 -0.131147 9.169920 15.925986 11 6 0 4.927781 7.576499 1.427361 12 6 0 4.727043 6.045522 2.830294 13 6 0 4.437380 7.514105 4.849491 14 6 0 2.941722 7.292268 5.172580 15 6 0 2.057496 8.057061 4.146128 16 6 0 1.276720 7.346051 3.235927 17 6 0 0.554459 8.056592 2.294847 18 6 0 0.537372 9.448243 2.270969 19 6 0 1.343665 10.155251 3.146605 20 6 0 2.095442 9.442822 4.036928 21 6 0 2.587077 7.820918 6.500030 22 6 0 2.230933 7.104865 7.620926 23 6 0 1.795322 5.502575 9.373654 24 6 0 1.660183 6.847937 9.749143 25 6 0 1.278785 7.323852 11.084020 26 6 0 1.083469 6.438397 12.146915 27 6 0 0.720760 6.909109 13.395015 28 6 0 0.549318 8.281623 13.593534 29 6 0 0.744298 9.176104 12.536711 30 6 0 1.106433 8.695382 11.293520 31 6 0 0.173865 8.771800 14.881157 32 1 0 5.052105 8.090960 0.489018 33 1 0 4.635040 5.108494 3.351017 34 1 0 1.258569 6.267422 3.203856 35 1 0 -0.148936 9.934323 1.583821 36 1 0 2.595189 8.894971 6.619388 37 1 0 1.646538 4.628500 9.985830 38 1 0 1.216458 5.374994 12.012095 39 1 0 0.571205 6.221927 14.214405 40 1 0 0.610920 10.236037 12.695231 41 1 0 1.258806 9.376318 10.469640 42 1 0 4.715614 8.544796 5.032933 43 1 0 5.023314 6.850317 5.481715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092183 0.000000 3 F 5.629444 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799907 4.446624 4.551621 0.965017 0.000000 6 N 6.823838 5.200266 5.439000 4.154135 4.670016 7 N 6.485188 5.219806 3.473208 4.011162 4.631514 8 N 5.304176 5.311829 3.617963 2.865250 3.618373 9 N 2.598219 7.655200 4.714027 4.189964 4.253679 10 N 9.320895 14.625826 11.546014 11.681501 11.607764 11 C 7.236966 5.126598 4.672530 4.576510 5.108076 12 C 5.570755 5.288707 4.851400 3.002205 3.660251 13 C 4.248630 5.769820 2.963644 2.344076 3.190930 14 C 3.317240 4.897028 2.827745 1.407916 1.951780 15 C 4.524227 3.609083 2.354640 2.456302 2.517649 16 C 5.040978 2.343182 3.623920 2.777719 2.479175 17 C 6.330109 1.348810 4.079622 4.160378 3.809753 18 C 7.062357 2.369872 3.618818 5.045753 4.812639 19 C 6.726482 3.628206 2.370003 4.886909 4.847678 20 C 5.540634 4.056270 1.376885 3.755094 3.871906 21 C 2.802533 5.816463 2.843825 2.389704 2.694515 22 C 1.766743 6.670666 4.151781 2.852438 2.983368 23 C 1.677543 8.414830 6.560967 4.408220 4.360306 24 C 2.557208 8.556322 6.030200 4.879667 4.868676 25 C 3.983337 9.783458 7.036876 6.335878 6.299933 26 C 4.663356 10.850078 8.385131 7.272696 7.202959 27 C 6.038855 12.026327 9.400723 8.610457 8.532544 28 C 6.743323 12.238455 9.259363 9.102745 9.041788 29 C 6.300862 11.310130 8.062343 8.381072 8.348372 30 C 4.997408 10.055089 6.859813 7.001898 6.985806 31 C 8.165393 13.547321 10.504461 10.525737 10.456958 32 H 8.269821 5.376452 5.224840 5.589618 6.057157 33 H 5.027997 5.671913 5.465522 2.679732 3.332819 34 H 4.752042 2.554217 4.517358 2.435547 1.977699 35 H 8.057374 2.576268 4.533478 6.083367 5.788122 36 H 3.748024 6.102454 2.178261 3.367578 3.651474 37 H 2.408503 9.185868 7.625044 5.178570 5.086254 38 H 4.370051 10.876820 8.763084 7.110867 7.027092 39 H 6.720559 12.875847 10.421621 9.388150 9.293749 40 H 7.134581 11.670603 8.200224 9.014035 8.993443 41 H 4.953979 9.391367 5.925825 6.578385 6.593956 42 H 4.884247 6.213838 2.329951 3.293160 4.059226 43 H 3.905496 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963238 6.875153 6.017664 0.000000 10 N 15.521338 14.280693 13.506860 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438324 12 C 1.317751 2.204864 1.344025 6.784109 14.312967 13 C 3.585191 2.425727 1.439029 4.671424 12.095532 14 C 4.258236 3.349688 2.454887 3.765974 11.340364 15 C 4.259095 3.189739 2.854643 4.635816 12.033024 16 C 4.138300 3.715543 3.436149 5.578213 12.897526 17 C 4.757053 4.279709 4.388903 6.619125 13.693703 18 C 5.456948 4.463546 4.867932 6.859416 13.674205 19 C 5.526811 4.016918 4.465652 6.151655 12.901881 20 C 4.936439 3.326763 3.467505 5.038749 12.098837 21 C 5.697708 4.544378 3.747636 2.370747 9.902384 22 C 6.696200 5.792292 4.838273 1.340324 8.877945 23 C 8.455286 7.935652 6.809321 2.298158 7.752016 24 C 8.845342 7.970598 6.993612 1.333216 6.837679 25 C 10.265273 9.271424 8.354727 2.431135 5.370336 26 C 11.273374 10.440997 9.440579 3.704970 4.818494 27 C 12.587582 11.656232 10.704669 4.844014 3.498975 28 C 12.977462 11.827703 10.998579 5.044045 2.586975 29 C 12.119046 10.814830 10.088302 4.204655 3.500518 30 C 10.751230 9.498061 8.739871 2.823619 4.818353 31 C 14.379799 13.175456 12.379167 6.440509 1.158965 32 H 2.146064 2.093132 3.116454 8.865340 16.319627 33 H 2.146510 3.226648 2.126159 6.603859 14.047831 34 H 3.986475 4.119161 3.586331 5.784303 13.122820 35 H 6.247907 5.345059 5.864298 7.791823 14.362531 36 H 6.181414 4.673204 4.143823 2.546043 9.701612 37 H 9.188629 8.839945 7.658288 3.329760 7.685708 38 H 11.132353 10.508006 9.416576 4.059974 5.615696 39 H 13.392310 12.562943 11.561303 5.803263 3.480441 40 H 12.605007 11.152446 10.535514 4.841793 3.482103 41 H 10.143388 8.746093 8.096207 2.462912 5.634384 42 H 4.202041 2.490252 2.046712 4.748959 11.939032 43 H 4.000195 3.234111 2.078038 4.614602 11.875682 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248750 3.198132 1.546153 0.000000 15 C 3.982608 3.592240 2.540349 1.555753 0.000000 16 C 4.080964 3.709534 3.552690 2.554554 1.394135 17 C 4.484303 4.662785 4.679485 3.816354 2.384609 18 C 4.846730 5.426297 5.059618 4.341483 2.786106 19 C 4.738317 5.332651 4.409824 3.854222 2.431255 20 C 4.279620 4.463512 3.140841 2.575029 1.390575 21 C 5.592012 4.604177 2.498406 1.472198 2.424267 22 C 6.771681 5.504809 3.566052 2.556313 3.607073 23 C 8.789598 7.190642 5.612020 4.708106 5.824188 24 C 8.969952 7.610516 5.671259 4.773332 5.745747 25 C 10.326183 9.035961 6.991585 6.140968 7.019853 26 C 11.444774 10.011464 8.102978 7.267982 8.220791 27 C 12.703117 11.331788 9.338376 8.525722 9.415231 28 C 12.949281 11.760138 9.600228 8.809931 9.569666 29 C 11.978227 10.948850 8.688754 7.912518 8.566133 30 C 10.639346 9.578975 7.349567 6.542395 7.238590 31 C 14.318976 13.167661 10.972405 10.203260 10.922443 32 H 1.077318 3.125869 4.441214 5.198786 4.726869 33 H 3.142801 1.075935 2.841031 3.309726 3.996246 34 H 4.281674 3.495582 3.790405 2.785532 2.174619 35 H 5.599720 6.360160 6.128323 5.423265 3.867540 36 H 5.842644 5.198210 2.903961 2.186777 2.666125 37 H 9.628325 7.918279 6.519010 5.651596 6.784249 38 H 11.430536 9.852882 8.139597 7.309682 8.353100 39 H 13.576565 12.120235 10.213650 9.408485 10.341518 40 H 12.356105 11.481284 9.143651 8.407658 8.940229 41 H 9.922879 9.026764 6.719913 5.935850 6.508851 42 H 3.739353 3.331384 1.083231 2.176010 2.844275 43 H 4.119981 2.786665 1.087952 2.150328 3.469308 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811417 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549211 4.676605 4.973372 4.270906 2.989840 22 C 4.494097 5.664226 6.081250 5.487408 4.281289 23 C 6.429545 7.627073 8.221853 7.786368 6.640502 24 C 6.543481 7.632168 7.996586 7.391347 6.289060 25 C 7.848124 8.849357 9.095746 8.427549 7.403949 26 C 8.959179 9.998082 10.338845 9.741062 8.707614 27 C 10.183667 11.160560 11.411627 10.768257 9.791999 28 C 10.425182 11.300928 11.382514 10.643298 9.750261 29 C 9.494058 10.304616 10.271433 9.460025 8.610635 30 C 8.171566 9.038188 9.071773 8.280080 7.361721 31 C 11.783905 12.612358 12.633549 11.873588 11.033586 32 H 4.727994 4.846753 5.039879 5.007653 4.812178 33 H 4.037106 5.143726 6.065543 6.028655 5.070151 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361033 36 H 3.947824 4.854803 4.842465 3.900620 2.686817 37 H 7.285810 8.490916 9.164019 8.798392 7.666071 38 H 8.994989 10.102184 10.580267 10.072932 8.995728 39 H 11.058408 12.059939 12.371578 11.771319 10.783251 40 H 9.913311 10.626437 10.454247 9.577041 8.820386 41 H 7.513249 8.310537 8.230665 7.364834 6.487230 42 H 4.061060 5.005064 5.089437 4.185909 2.943429 43 H 4.396166 5.619776 6.097687 5.469473 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516043 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467602 0.000000 26 C 6.004958 4.716507 3.012221 2.499927 1.397113 27 C 7.201067 5.971520 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204135 4.250743 2.783362 29 C 6.455531 5.537604 4.960282 3.745630 2.413882 30 C 5.092597 4.157186 3.788729 2.470788 1.398102 31 C 8.773315 7.727947 6.606780 5.678729 4.211371 32 H 6.502426 7.732755 9.810358 9.939826 11.272997 33 H 4.633322 5.291252 6.670191 7.267148 8.716168 34 H 3.878536 4.599708 6.240153 6.583242 7.950688 35 H 6.010104 7.079282 9.170715 8.914660 9.955236 36 H 1.080695 2.083324 4.442310 3.854860 4.912665 37 H 4.819434 3.473712 1.077452 2.232063 2.933630 38 H 6.184174 4.827420 2.704207 2.736313 2.159458 39 H 8.132165 6.856257 5.044681 4.638570 3.393261 40 H 6.936752 6.178775 5.902656 4.610815 3.394535 41 H 4.465577 3.770902 4.061394 2.659498 2.142540 42 H 2.684594 3.865844 6.051866 5.870062 7.065278 43 H 2.813233 3.526813 5.232928 5.433378 6.755113 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425281 13.664629 13.857842 12.840625 11.518286 33 H 9.578628 10.929122 11.474799 10.773128 9.402137 34 H 8.946408 10.225494 10.606859 9.789132 8.447533 35 H 11.194609 12.223444 12.142988 11.015378 9.868595 36 H 6.234871 7.305221 7.293867 6.206412 4.909557 37 H 2.874554 4.204853 5.250212 5.291666 4.305960 38 H 1.080133 2.124075 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864509 3.385328 2.139530 1.079662 42 H 8.260638 9.410566 9.524241 8.513318 7.227989 43 H 7.753512 9.007539 9.373734 8.572761 7.247296 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894418 4.154526 0.000000 34 H 11.991991 5.008647 3.572860 0.000000 35 H 13.351958 5.625602 7.021256 4.248734 0.000000 36 H 8.610157 6.653142 5.401911 4.511809 5.828156 37 H 6.580268 10.666581 7.292618 6.987973 10.097981 38 H 4.566925 12.444677 9.315149 8.853434 11.463013 39 H 2.665387 14.558778 11.651939 11.032078 13.184542 40 H 2.667073 13.164996 11.392962 10.308034 11.141447 41 H 4.583014 10.754258 8.960361 7.902965 9.013927 42 H 10.847421 4.578903 3.826683 4.525827 6.122989 43 H 10.749826 5.144613 2.779312 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585775 2.201812 0.000000 39 H 8.302166 4.645019 2.446184 0.000000 40 H 6.530824 6.313305 4.946017 4.292149 0.000000 41 H 4.103908 4.788129 4.288538 4.944315 2.472272 42 H 2.671266 7.020526 8.426177 10.337857 8.855486 43 H 3.372047 6.051953 7.701598 9.822221 9.108630 41 42 43 41 H 0.000000 42 H 6.496055 0.000000 43 H 6.740297 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355790 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0823889034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0471971451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000060 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2618 607. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001039 -0.000000337 -0.000000638 2 9 -0.000001801 0.000002736 0.000000709 3 9 0.000000947 0.000000070 0.000000386 4 8 -0.000001614 0.000000087 -0.000000552 5 1 -0.000001695 0.000000633 -0.000000363 6 7 -0.000002477 -0.000000397 -0.000001072 7 7 -0.000001001 -0.000000594 -0.000000663 8 7 -0.000001190 -0.000000648 -0.000000726 9 7 0.000000625 -0.000000229 0.000000086 10 7 0.000003684 -0.000000763 0.000001064 11 6 -0.000001650 -0.000000356 -0.000000849 12 6 -0.000002203 -0.000000569 -0.000001304 13 6 -0.000000660 -0.000000894 -0.000000824 14 6 -0.000000577 0.000000023 -0.000000412 15 6 -0.000000654 0.000000737 0.000000089 16 6 -0.000001246 0.000001426 0.000000293 17 6 -0.000001108 0.000002048 0.000000569 18 6 -0.000000190 0.000002265 0.000001043 19 6 0.000000343 0.000001053 0.000000812 20 6 0.000000048 0.000000726 0.000000318 21 6 -0.000000004 -0.000000119 -0.000000052 22 6 -0.000000126 -0.000000190 -0.000000075 23 6 -0.000000525 -0.000000349 -0.000000300 24 6 0.000000452 -0.000000375 -0.000000062 25 6 0.000001101 -0.000000476 0.000000258 26 6 0.000000904 -0.000000602 0.000000052 27 6 0.000001563 -0.000000742 0.000000271 28 6 0.000002428 -0.000000579 0.000000700 29 6 0.000002693 -0.000000454 0.000000745 30 6 0.000002014 -0.000000360 0.000000589 31 6 0.000003150 -0.000000675 0.000000943 32 1 -0.000001664 -0.000000203 -0.000000758 33 1 -0.000002544 -0.000000625 -0.000001339 34 1 -0.000001902 0.000001422 -0.000000030 35 1 -0.000000201 0.000002603 0.000001292 36 1 0.000000698 -0.000000191 0.000000172 37 1 -0.000000830 -0.000000467 -0.000000517 38 1 0.000000212 -0.000000647 -0.000000236 39 1 0.000001397 -0.000000774 0.000000160 40 1 0.000003360 -0.000000434 0.000001104 41 1 0.000002172 -0.000000310 0.000000701 42 1 0.000000006 -0.000001096 -0.000000544 43 1 -0.000000896 -0.000001373 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000042 Search for a local minimum. Step number 194 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -3.05D-11 DEPred=-1.25D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.34032241D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08116 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12355 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21053 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10490 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02666 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20632 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00001 0.00001 0.08639 D72 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 -0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00001 -0.00001 -0.00115 D79 -3.08781 -0.00000 0.00000 -0.00007 -0.00007 -3.08788 D80 0.05484 -0.00000 0.00000 -0.00007 -0.00007 0.05477 D81 0.06419 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.684610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233580 5.343779 7.762172 2 9 0 -0.194414 7.364145 1.412229 3 9 0 2.991346 10.101034 4.849271 4 8 0 2.755396 5.899211 5.089573 5 1 0 1.812197 5.708049 5.018232 6 7 0 4.877954 6.224331 1.533469 7 7 0 4.822021 8.232280 2.564649 8 7 0 4.703353 7.230568 3.463961 9 7 0 1.900430 7.716658 8.766761 10 7 0 -0.131176 9.169926 15.925973 11 6 0 4.927758 7.576516 1.427347 12 6 0 4.727057 6.045538 2.830284 13 6 0 4.437393 7.514120 4.849482 14 6 0 2.941740 7.292270 5.172582 15 6 0 2.057498 8.057053 4.146136 16 6 0 1.276719 7.346034 3.235945 17 6 0 0.554443 8.056565 2.294870 18 6 0 0.537344 9.448217 2.270988 19 6 0 1.343640 10.155233 3.146614 20 6 0 2.095431 9.442814 4.036933 21 6 0 2.587096 7.820919 6.500032 22 6 0 2.230953 7.104865 7.620928 23 6 0 1.795343 5.502574 9.373657 24 6 0 1.660194 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084018 26 6 0 1.083388 6.438392 12.146894 27 6 0 0.720671 6.909106 13.394991 28 6 0 0.549305 8.281627 13.593527 29 6 0 0.744370 9.176113 12.536724 30 6 0 1.106511 8.695389 11.293536 31 6 0 0.173844 8.771805 14.881147 32 1 0 5.052064 8.090977 0.489001 33 1 0 4.635074 5.108510 3.351010 34 1 0 1.258578 6.267405 3.203876 35 1 0 -0.148975 9.934289 1.583847 36 1 0 2.595203 8.894972 6.619389 37 1 0 1.646568 4.628499 9.985833 38 1 0 1.216310 5.374983 12.012060 39 1 0 0.571049 6.221919 14.214365 40 1 0 0.611051 10.236051 12.695258 41 1 0 1.258949 9.376329 10.469671 42 1 0 4.715620 8.544814 5.032921 43 1 0 5.023338 6.850337 5.481701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092165 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446617 4.551622 0.965017 0.000000 6 N 6.823842 5.200268 5.438994 4.154134 4.670009 7 N 6.485191 5.219804 3.473198 4.011158 4.631506 8 N 5.304184 5.311833 3.617959 2.865251 3.618370 9 N 2.598219 7.655180 4.714030 4.189964 4.253676 10 N 9.320897 14.625787 11.546014 11.681500 11.607761 11 C 7.236969 5.126595 4.672520 4.576506 5.108067 12 C 5.570763 5.288713 4.851397 3.002206 3.660249 13 C 4.248639 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517646 16 C 5.040965 2.343182 3.623920 2.777719 2.479169 17 C 6.330095 1.348810 4.079622 4.160378 3.809748 18 C 7.062345 2.369872 3.618818 5.045753 4.812635 19 C 6.726474 3.628205 2.370003 4.886908 4.847674 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670651 4.151784 2.852438 2.983367 23 C 1.677543 8.414804 6.560970 4.408219 4.360302 24 C 2.557209 8.556296 6.030204 4.879666 4.868672 25 C 3.983338 9.783428 7.036879 6.335878 6.299929 26 C 4.663358 10.850015 8.385139 7.272696 7.202942 27 C 6.038857 12.026264 9.400729 8.610456 8.532529 28 C 6.743325 12.238420 9.259364 9.102745 9.041785 29 C 6.300863 11.310126 8.062339 8.381072 8.348380 30 C 4.997409 10.055091 6.859810 7.001899 6.985816 31 C 8.165395 13.547283 10.504461 10.525737 10.456954 32 H 8.269822 5.376445 5.224829 5.589614 6.057146 33 H 5.028009 5.671923 5.465522 2.679738 3.332823 34 H 4.752028 2.554217 4.517359 2.435547 1.977691 35 H 8.057359 2.576267 4.533478 6.083366 5.788117 36 H 3.748025 6.102451 2.178264 3.367578 3.651476 37 H 2.408502 9.185841 7.625047 5.178569 5.086248 38 H 4.370053 10.876734 8.763097 7.110867 7.027065 39 H 6.720561 12.875765 10.421629 9.388149 9.293727 40 H 7.134582 11.670620 8.200216 9.014036 8.993457 41 H 4.953980 9.391401 5.925816 6.578386 6.593978 42 H 4.884256 6.213842 2.329951 3.293160 4.059226 43 H 3.905510 6.636983 3.885356 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521343 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204863 1.344026 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671433 12.095544 14 C 4.258234 3.349684 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854644 4.635808 12.033010 16 C 4.138301 3.715540 3.436152 5.578199 12.897502 17 C 4.757053 4.279705 4.388906 6.619108 13.693671 18 C 5.456946 4.463540 4.867933 6.859400 13.674172 19 C 5.526808 4.016910 4.465652 6.151644 12.901858 20 C 4.936435 3.326755 3.467504 5.038742 12.098824 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455292 7.935657 6.809331 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271429 8.354736 2.431134 5.370337 26 C 11.273391 10.441016 9.440604 3.704972 4.818494 27 C 12.587598 11.656250 10.704693 4.844015 3.498975 28 C 12.977467 11.827708 10.998588 5.044045 2.586975 29 C 12.119041 10.814820 10.088296 4.204653 3.500519 30 C 10.751224 9.498049 8.739863 2.823617 4.818354 31 C 14.379805 13.175460 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146509 3.226647 2.126159 6.603868 14.047845 34 H 3.986477 4.119159 3.586336 5.784289 13.122797 35 H 6.247907 5.345055 5.864301 7.791804 14.362491 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188634 8.839950 7.658297 3.329761 7.685714 38 H 11.132381 10.508038 9.416616 4.059978 5.615695 39 H 13.392332 12.562969 11.561336 5.803265 3.480441 40 H 12.604995 11.152425 10.535497 4.841790 3.482104 41 H 10.143372 8.746067 8.096183 2.462907 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000194 3.234113 2.078038 4.614617 11.875703 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198132 1.546153 0.000000 15 C 3.982603 3.592242 2.540350 1.555753 0.000000 16 C 4.080960 3.709539 3.552692 2.554554 1.394135 17 C 4.484298 4.662789 4.679486 3.816354 2.384609 18 C 4.846723 5.426299 5.059619 4.341483 2.786105 19 C 4.738308 5.332651 4.409824 3.854222 2.431254 20 C 4.279612 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771681 5.504814 3.566060 2.556314 3.607067 23 C 8.789602 7.190652 5.612032 4.708107 5.824179 24 C 8.969955 7.610526 5.671271 4.773333 5.745738 25 C 10.326186 9.035971 6.991597 6.140968 7.019842 26 C 11.444789 10.011487 8.103009 7.267985 8.220771 27 C 12.703130 11.331809 9.338404 8.525724 9.415211 28 C 12.949284 11.760148 9.600240 8.809931 9.569653 29 C 11.978218 10.948848 8.688747 7.912515 8.566129 30 C 10.639337 9.578971 7.349558 6.542392 7.238589 31 C 14.318978 13.167671 10.972416 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198781 4.726861 33 H 3.142801 1.075935 2.841031 3.309730 3.996252 34 H 4.281672 3.495589 3.790408 2.785532 2.174619 35 H 5.599715 6.360163 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903961 2.186777 2.666123 37 H 9.628328 7.918288 6.519020 5.651596 6.784240 38 H 11.430562 9.852918 8.139644 7.309690 8.353075 39 H 13.576585 12.120264 10.213689 9.408490 10.341493 40 H 12.356088 11.481272 9.143632 8.407652 8.940230 41 H 9.922858 9.026748 6.719885 5.935844 6.508860 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973368 4.270904 2.989839 22 C 4.494086 5.664214 6.081239 5.487400 4.281284 23 C 6.429527 7.627053 8.221835 7.786356 6.640495 24 C 6.543463 7.632147 7.996565 7.391333 6.289052 25 C 7.848105 8.849332 9.095722 8.427533 7.403940 26 C 8.959140 9.998032 10.338797 9.741030 8.707598 27 C 10.183629 11.160510 11.411579 10.768224 9.791981 28 C 10.425160 11.300899 11.382485 10.643277 9.750249 29 C 9.494055 10.304612 10.271428 9.460019 8.610630 30 C 8.171566 9.038189 9.071773 8.280079 7.361718 31 C 11.783882 12.612327 12.633518 11.873565 11.033573 32 H 4.727988 4.846744 5.039868 5.007641 4.812167 33 H 4.037115 5.143735 6.065549 6.028659 5.070155 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947822 4.854801 4.842464 3.900620 2.686817 37 H 7.285793 8.490895 9.164000 8.798379 7.666064 38 H 8.994937 10.102116 10.580204 10.072891 8.995708 39 H 11.058359 12.059875 12.371515 11.771277 10.783229 40 H 9.913320 10.626450 10.454258 9.577046 8.820386 41 H 7.513269 8.310564 8.230691 7.364851 6.487237 42 H 4.061064 5.005068 5.089440 4.185912 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732752 9.810360 9.939827 11.272997 33 H 4.633327 5.291260 6.670205 7.267161 8.716181 34 H 3.878532 4.599697 6.240135 6.583224 7.950669 35 H 6.010099 7.079269 9.170693 8.914636 9.955207 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736315 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684596 3.865851 6.051878 5.870074 7.065291 43 H 2.813237 3.526824 5.232947 5.433397 6.755133 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664638 13.857841 12.840614 11.518275 33 H 9.578655 10.929147 11.474813 10.773129 9.402137 34 H 8.946368 10.225456 10.606838 9.789129 8.447534 35 H 11.194551 12.223385 12.142952 11.015371 9.868595 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204856 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260674 9.410599 9.524254 8.513309 7.227976 43 H 7.753560 9.007583 9.373754 8.572756 7.247287 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894432 4.154526 0.000000 34 H 11.991969 5.008642 3.572872 0.000000 35 H 13.351920 5.625592 7.021263 4.248733 0.000000 36 H 8.610156 6.653136 5.401914 4.511807 5.828154 37 H 6.580273 10.666582 7.292631 6.987954 10.097958 38 H 4.566924 12.444698 9.315189 8.853379 11.462936 39 H 2.665387 14.558794 11.651973 11.032028 13.184465 40 H 2.667073 13.164977 11.392954 10.308044 11.141461 41 H 4.583015 10.754237 8.960348 7.902986 9.013958 42 H 10.847433 4.578905 3.826682 4.525831 6.122993 43 H 10.749847 5.144615 2.779309 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530814 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788136 4.288538 4.944314 2.472272 42 H 2.671266 7.020537 8.426231 10.337902 8.855460 43 H 3.372047 6.051971 7.701670 9.822281 9.108608 41 42 43 41 H 0.000000 42 H 6.496017 0.000000 43 H 6.740260 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828282393 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476364750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000069 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2469. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2687 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2469. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1757 1273. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001102 -0.000000155 -0.000000552 2 9 -0.000001825 0.000002684 0.000000624 3 9 0.000000846 -0.000000064 0.000000331 4 8 -0.000001491 0.000000073 -0.000000606 5 1 -0.000001737 0.000000668 -0.000000308 6 7 -0.000002437 -0.000000309 -0.000001238 7 7 -0.000000882 -0.000000547 -0.000000617 8 7 -0.000001338 -0.000000773 -0.000001022 9 7 0.000000673 -0.000000264 0.000000075 10 7 0.000003726 -0.000000774 0.000001025 11 6 -0.000001717 -0.000000367 -0.000000855 12 6 -0.000002127 -0.000000535 -0.000000957 13 6 -0.000000705 -0.000000873 -0.000000613 14 6 -0.000000818 -0.000000063 -0.000000227 15 6 -0.000000510 0.000000679 0.000000163 16 6 -0.000001260 0.000001385 0.000000170 17 6 -0.000001114 0.000002132 0.000000653 18 6 -0.000000336 0.000002008 0.000000919 19 6 0.000000378 0.000001382 0.000000854 20 6 0.000000313 0.000000780 0.000000494 21 6 0.000000053 -0.000000186 -0.000000184 22 6 -0.000000035 -0.000000252 -0.000000137 23 6 -0.000000471 -0.000000423 -0.000000425 24 6 0.000000382 -0.000000351 0.000000065 25 6 0.000001118 -0.000000408 0.000000184 26 6 0.000000909 -0.000000596 0.000000071 27 6 0.000001582 -0.000000667 0.000000268 28 6 0.000002496 -0.000000674 0.000000556 29 6 0.000002664 -0.000000467 0.000000807 30 6 0.000001999 -0.000000443 0.000000552 31 6 0.000003067 -0.000000632 0.000001035 32 1 -0.000001655 -0.000000215 -0.000000774 33 1 -0.000002592 -0.000000655 -0.000001342 34 1 -0.000001943 0.000001420 -0.000000044 35 1 -0.000000237 0.000002660 0.000001246 36 1 0.000000683 -0.000000177 0.000000197 37 1 -0.000000845 -0.000000416 -0.000000530 38 1 0.000000243 -0.000000643 -0.000000240 39 1 0.000001410 -0.000000779 0.000000180 40 1 0.000003343 -0.000000426 0.000001107 41 1 0.000002149 -0.000000294 0.000000703 42 1 -0.000000007 -0.000001072 -0.000000557 43 1 -0.000000852 -0.000001373 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003726 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000025 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= 2.32D-11 DEPred=-1.68D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.94262173D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 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-0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 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0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08788 0.00000 0.00000 0.00003 0.00003 -3.08786 D80 0.05477 0.00000 0.00000 0.00002 0.00002 0.05480 D81 0.06411 0.00000 0.00000 0.00003 0.00003 0.06414 D82 -3.07642 0.00000 0.00000 0.00003 0.00003 -3.07639 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-2.480522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233569 5.343779 7.762170 2 9 0 -0.194407 7.364157 1.412216 3 9 0 2.991348 10.101033 4.849273 4 8 0 2.755385 5.899210 5.089571 5 1 0 1.812185 5.708052 5.018230 6 7 0 4.877957 6.224326 1.533474 7 7 0 4.822029 8.232275 2.564656 8 7 0 4.703350 7.230562 3.463965 9 7 0 1.900425 7.716658 8.766761 10 7 0 -0.131164 9.169924 15.925978 11 6 0 4.927769 7.576511 1.427353 12 6 0 4.727052 6.045532 2.830288 13 6 0 4.437388 7.514115 4.849486 14 6 0 2.941733 7.292269 5.172581 15 6 0 2.057496 8.057055 4.146132 16 6 0 1.276719 7.346040 3.235938 17 6 0 0.554449 8.056575 2.294861 18 6 0 0.537353 9.448226 2.270981 19 6 0 1.343648 10.155239 3.146610 20 6 0 2.095435 9.442817 4.036931 21 6 0 2.587088 7.820918 6.500031 22 6 0 2.230946 7.104865 7.620927 23 6 0 1.795336 5.502574 9.373656 24 6 0 1.660190 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083417 6.438394 12.146901 27 6 0 0.720703 6.909107 13.394999 28 6 0 0.549310 8.281625 13.593529 29 6 0 0.744345 9.176110 12.536720 30 6 0 1.106484 8.695386 11.293530 31 6 0 0.173853 8.771803 14.881151 32 1 0 5.052082 8.090972 0.489009 33 1 0 4.635061 5.108505 3.351012 34 1 0 1.258575 6.267411 3.203867 35 1 0 -0.148962 9.934301 1.583837 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646557 4.628499 9.985832 38 1 0 1.216362 5.374987 12.012072 39 1 0 0.571105 6.221922 14.214379 40 1 0 0.611006 10.236046 12.695249 41 1 0 1.258899 9.376325 10.469660 42 1 0 4.715617 8.544807 5.032926 43 1 0 5.023328 6.850330 5.481706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092173 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154135 4.670014 7 N 6.485190 5.219807 3.473202 4.011160 4.631511 8 N 5.304181 5.311832 3.617960 2.865251 3.618372 9 N 2.598219 7.655189 4.714029 4.189964 4.253677 10 N 9.320897 14.625802 11.546014 11.681501 11.607762 11 C 7.236968 5.126598 4.672523 4.576508 5.108072 12 C 5.570761 5.288711 4.851397 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479172 17 C 6.330100 1.348810 4.079622 4.160378 3.809751 18 C 7.062350 2.369872 3.618818 5.045753 4.812637 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540631 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694515 22 C 1.766743 6.670657 4.151783 2.852438 2.983367 23 C 1.677543 8.414815 6.560969 4.408220 4.360303 24 C 2.557208 8.556306 6.030203 4.879667 4.868673 25 C 3.983338 9.783440 7.036878 6.335878 6.299930 26 C 4.663357 10.850039 8.385136 7.272696 7.202947 27 C 6.038856 12.026288 9.400726 8.610457 8.532534 28 C 6.743324 12.238434 9.259363 9.102746 9.041786 29 C 6.300863 11.310129 8.062340 8.381073 8.348376 30 C 4.997409 10.055092 6.859811 7.001899 6.985812 31 C 8.165395 13.547299 10.504461 10.525737 10.456955 32 H 8.269822 5.376450 5.224833 5.589616 6.057152 33 H 5.028005 5.671919 5.465521 2.679736 3.332822 34 H 4.752034 2.554217 4.517358 2.435547 1.977696 35 H 8.057365 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185852 7.625046 5.178570 5.086250 38 H 4.370052 10.876766 8.763092 7.110867 7.027074 39 H 6.720560 12.875795 10.421626 9.388150 9.293734 40 H 7.134582 11.670616 8.200219 9.014036 8.993452 41 H 4.953979 9.391391 5.925819 6.578386 6.593970 42 H 4.884252 6.213841 2.329950 3.293160 4.059226 43 H 3.905505 6.636982 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506866 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784113 14.312973 13 C 3.585191 2.425727 1.439029 4.671429 12.095539 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033016 16 C 4.138301 3.715542 3.436151 5.578205 12.897512 17 C 4.757054 4.279708 4.388905 6.619115 13.693684 18 C 5.456948 4.463544 4.867933 6.859406 13.674185 19 C 5.526809 4.016914 4.465652 6.151648 12.901866 20 C 4.936437 3.326759 3.467504 5.038745 12.098829 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455291 7.935655 6.809327 2.298158 7.752018 24 C 8.845346 7.970601 6.993618 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370337 26 C 11.273385 10.441009 9.440595 3.704971 4.818495 27 C 12.587592 11.656243 10.704684 4.844014 3.498975 28 C 12.977465 11.827706 10.998584 5.044045 2.586975 29 C 12.119043 10.814823 10.088297 4.204653 3.500518 30 C 10.751226 9.498053 8.739865 2.823618 4.818354 31 C 14.379803 13.175458 12.379172 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603865 14.047840 34 H 3.986477 4.119162 3.586334 5.784295 13.122807 35 H 6.247908 5.345059 5.864301 7.791811 14.362506 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658294 3.329761 7.685712 38 H 11.132371 10.508026 9.416601 4.059977 5.615696 39 H 13.392324 12.562959 11.561324 5.803264 3.480441 40 H 12.604999 11.152432 10.535502 4.841791 3.482103 41 H 10.143377 8.746076 8.096191 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939039 43 H 4.000195 3.234112 2.078038 4.614610 11.875695 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816354 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279615 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566056 2.556314 3.607069 23 C 8.789601 7.190649 5.612027 4.708107 5.824183 24 C 8.969954 7.610522 5.671266 4.773333 5.745742 25 C 10.326185 9.035967 6.991592 6.140968 7.019846 26 C 11.444783 10.011478 8.102998 7.267984 8.220779 27 C 12.703125 11.331801 9.338393 8.525723 9.415219 28 C 12.949283 11.760144 9.600235 8.809931 9.569659 29 C 11.978221 10.948848 8.688749 7.912516 8.566131 30 C 10.639340 9.578972 7.349560 6.542393 7.238590 31 C 14.318977 13.167668 10.972412 10.203260 10.922436 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281674 3.495587 3.790407 2.785532 2.174619 35 H 5.599719 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519016 5.651596 6.784244 38 H 11.430552 9.852905 8.139627 7.309687 8.353084 39 H 13.576578 12.120253 10.213674 9.408488 10.341502 40 H 12.356093 11.481276 9.143637 8.407654 8.940231 41 H 9.922865 9.026753 6.719894 5.935846 6.508858 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676603 4.973370 4.270904 2.989839 22 C 4.494090 5.664219 6.081244 5.487403 4.281286 23 C 6.429535 7.627061 8.221842 7.786360 6.640498 24 C 6.543470 7.632156 7.996573 7.391339 6.289055 25 C 7.848113 8.849342 9.095732 8.427539 7.403943 26 C 8.959155 9.998051 10.338815 9.741042 8.707604 27 C 10.183644 11.160529 11.411597 10.768236 9.791988 28 C 10.425169 11.300911 11.382496 10.643285 9.750254 29 C 9.494057 10.304615 10.271431 9.460021 8.610632 30 C 8.171568 9.038190 9.071774 8.280080 7.361720 31 C 11.783892 12.612340 12.633530 11.873574 11.033578 32 H 4.727992 4.846750 5.039875 5.007647 4.812172 33 H 4.037111 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686816 37 H 7.285800 8.490904 9.164008 8.798384 7.666066 38 H 8.994956 10.102141 10.580227 10.072906 8.995715 39 H 11.058378 12.059899 12.371538 11.771292 10.783237 40 H 9.913318 10.626447 10.454255 9.577045 8.820386 41 H 7.513263 8.310556 8.230683 7.364845 6.487235 42 H 4.061063 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201069 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272997 33 H 4.633325 5.291257 6.670200 7.267156 8.716176 34 H 3.878534 4.599702 6.240143 6.583232 7.950677 35 H 6.010101 7.079274 9.170702 8.914645 9.955218 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638570 3.393261 40 H 6.936748 6.178774 5.902658 4.610815 3.394535 41 H 4.465572 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051873 5.870069 7.065285 43 H 2.813235 3.526819 5.232939 5.433389 6.755125 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425288 13.664635 13.857841 12.840618 11.518279 33 H 9.578645 10.929138 11.474808 10.773129 9.402136 34 H 8.946383 10.225471 10.606846 9.789131 8.447535 35 H 11.194572 12.223406 12.142966 11.015375 9.868596 36 H 6.234874 7.305224 7.293867 6.206408 4.909552 37 H 2.874555 4.204854 5.250215 5.291671 4.305964 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260660 9.410586 9.524248 8.513311 7.227979 43 H 7.753542 9.007566 9.373746 8.572757 7.247289 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991979 5.008646 3.572866 0.000000 35 H 13.351934 5.625600 7.021260 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828154 37 H 6.580272 10.666582 7.292626 6.987962 10.097967 38 H 4.566925 12.444691 9.315175 8.853399 11.462964 39 H 2.665387 14.558788 11.651961 11.032047 13.184492 40 H 2.667073 13.164984 11.392957 10.308042 11.141457 41 H 4.583015 10.754245 8.960352 7.902980 9.013948 42 H 10.847427 4.578904 3.826683 4.525830 6.122992 43 H 10.749839 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585782 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530818 6.313311 4.946017 4.292149 0.000000 41 H 4.103899 4.788134 4.288538 4.944314 2.472272 42 H 2.671265 7.020533 8.426211 10.337885 8.855468 43 H 3.372047 6.051964 7.701643 9.822259 9.108614 41 42 43 41 H 0.000000 42 H 6.496029 0.000000 43 H 6.740272 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826107717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474190112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000024 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2904. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2904. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3436 1156. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 3 cycles NFock= 3 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 -0.000001075 -0.000000291 -0.000000549 2 9 -0.000001804 0.000002721 0.000000688 3 9 0.000000894 0.000000013 0.000000348 4 8 -0.000001585 0.000000071 -0.000000574 5 1 -0.000001694 0.000000659 -0.000000345 6 7 -0.000002465 -0.000000364 -0.000001113 7 7 -0.000000964 -0.000000553 -0.000000680 8 7 -0.000001241 -0.000000689 -0.000000803 9 7 0.000000617 -0.000000287 0.000000165 10 7 0.000003670 -0.000000733 0.000001137 11 6 -0.000001671 -0.000000366 -0.000000846 12 6 -0.000002176 -0.000000590 -0.000001222 13 6 -0.000000652 -0.000000871 -0.000000738 14 6 -0.000000654 -0.000000093 -0.000000375 15 6 -0.000000572 0.000000746 0.000000150 16 6 -0.000001293 0.000001383 0.000000202 17 6 -0.000001132 0.000002016 0.000000582 18 6 -0.000000278 0.000002136 0.000000955 19 6 0.000000402 0.000001293 0.000000873 20 6 0.000000178 0.000000766 0.000000416 21 6 0.000000007 -0.000000134 -0.000000048 22 6 -0.000000097 -0.000000208 -0.000000102 23 6 -0.000000510 -0.000000328 -0.000000348 24 6 0.000000446 -0.000000392 -0.000000086 25 6 0.000001119 -0.000000483 0.000000197 26 6 0.000000893 -0.000000597 0.000000085 27 6 0.000001539 -0.000000551 0.000000309 28 6 0.000002421 -0.000000566 0.000000751 29 6 0.000002656 -0.000000552 0.000000915 30 6 0.000001998 -0.000000363 0.000000625 31 6 0.000003235 -0.000000803 0.000000603 32 1 -0.000001664 -0.000000210 -0.000000756 33 1 -0.000002560 -0.000000630 -0.000001339 34 1 -0.000001913 0.000001412 -0.000000032 35 1 -0.000000222 0.000002631 0.000001265 36 1 0.000000697 -0.000000169 0.000000170 37 1 -0.000000826 -0.000000404 -0.000000557 38 1 0.000000217 -0.000000641 -0.000000239 39 1 0.000001401 -0.000000770 0.000000131 40 1 0.000003371 -0.000000459 0.000001085 41 1 0.000002175 -0.000000298 0.000000690 42 1 0.000000000 -0.000001078 -0.000000549 43 1 -0.000000888 -0.000001375 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000032 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= -2.96D-11 DEPred=-2.48D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.61356569D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 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D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 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0.00000 -0.00007 -0.00007 0.06407 D82 -3.07639 -0.00000 0.00000 -0.00006 -0.00006 -3.07645 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.303553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233595 5.343780 7.762174 2 9 0 -0.194424 7.364127 1.412244 3 9 0 2.991341 10.101035 4.849267 4 8 0 2.755412 5.899210 5.089575 5 1 0 1.812213 5.708043 5.018237 6 7 0 4.877955 6.224341 1.533464 7 7 0 4.822013 8.232290 2.564643 8 7 0 4.703355 7.230577 3.463956 9 7 0 1.900436 7.716657 8.766762 10 7 0 -0.131189 9.169929 15.925967 11 6 0 4.927749 7.576526 1.427341 12 6 0 4.727065 6.045547 2.830280 13 6 0 4.437399 7.514128 4.849478 14 6 0 2.941749 7.292270 5.172582 15 6 0 2.057498 8.057048 4.146139 16 6 0 1.276718 7.346024 3.235953 17 6 0 0.554434 8.056551 2.294880 18 6 0 0.537328 9.448202 2.270997 19 6 0 1.343625 10.155223 3.146619 20 6 0 2.095425 9.442809 4.036934 21 6 0 2.587104 7.820919 6.500033 22 6 0 2.230964 7.104865 7.620930 23 6 0 1.795354 5.502574 9.373659 24 6 0 1.660200 6.847936 9.749144 25 6 0 1.278790 7.323853 11.084017 26 6 0 1.083344 6.438389 12.146882 27 6 0 0.720623 6.909104 13.394978 28 6 0 0.549299 8.281628 13.593523 29 6 0 0.744410 9.176118 12.536731 30 6 0 1.106554 8.695393 11.293544 31 6 0 0.173835 8.771808 14.881142 32 1 0 5.052047 8.090988 0.488995 33 1 0 4.635090 5.108519 3.351006 34 1 0 1.258581 6.267395 3.203885 35 1 0 -0.148998 9.934270 1.583860 36 1 0 2.595208 8.894972 6.619389 37 1 0 1.646583 4.628498 9.985835 38 1 0 1.216231 5.374977 12.012041 39 1 0 0.570966 6.221915 14.214343 40 1 0 0.611123 10.236059 12.695273 41 1 0 1.259026 9.376336 10.469688 42 1 0 4.715621 8.544823 5.032916 43 1 0 5.023349 6.850348 5.481695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092158 0.000000 3 F 5.629448 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799901 4.446616 4.551622 0.965017 0.000000 6 N 6.823845 5.200272 5.438991 4.154134 4.670009 7 N 6.485193 5.219806 3.473193 4.011157 4.631505 8 N 5.304188 5.311836 3.617956 2.865251 3.618370 9 N 2.598218 7.655172 4.714031 4.189964 4.253675 10 N 9.320898 14.625768 11.546013 11.681500 11.607758 11 C 7.236970 5.126597 4.672515 4.576505 5.108065 12 C 5.570768 5.288717 4.851394 3.002207 3.660249 13 C 4.248643 5.769824 2.963641 2.344076 3.190928 14 C 3.317241 4.897029 2.827746 1.407916 1.951781 15 C 4.524218 3.609083 2.354641 2.456302 2.517646 16 C 5.040960 2.343182 3.623920 2.777719 2.479168 17 C 6.330088 1.348810 4.079622 4.160378 3.809746 18 C 7.062339 2.369872 3.618818 5.045753 4.812634 19 C 6.726470 3.628205 2.370003 4.886908 4.847674 20 C 5.540627 4.056271 1.376884 3.755094 3.871904 21 C 2.802533 5.816456 2.843829 2.389704 2.694516 22 C 1.766743 6.670645 4.151785 2.852439 2.983366 23 C 1.677543 8.414792 6.560971 4.408220 4.360298 24 C 2.557209 8.556284 6.030205 4.879667 4.868669 25 C 3.983338 9.783414 7.036880 6.335878 6.299926 26 C 4.663358 10.849984 8.385142 7.272696 7.202932 27 C 6.038857 12.026233 9.400731 8.610456 8.532520 28 C 6.743325 12.238403 9.259364 9.102746 9.041782 29 C 6.300864 11.310126 8.062337 8.381073 8.348383 30 C 4.997410 10.055094 6.859808 7.001900 6.985821 31 C 8.165396 13.547265 10.504461 10.525737 10.456951 32 H 8.269823 5.376446 5.224823 5.589612 6.057143 33 H 5.028015 5.671929 5.465521 2.679740 3.332825 34 H 4.752023 2.554217 4.517359 2.435547 1.977689 35 H 8.057352 2.576268 4.533478 6.083366 5.788116 36 H 3.748025 6.102450 2.178265 3.367579 3.651477 37 H 2.408501 9.185828 7.625048 5.178568 5.086244 38 H 4.370053 10.876689 8.763102 7.110867 7.027049 39 H 6.720561 12.875722 10.421633 9.388148 9.293714 40 H 7.134583 11.670632 8.200212 9.014037 8.993465 41 H 4.953980 9.391422 5.925811 6.578388 6.593990 42 H 4.884259 6.213844 2.329949 3.293160 4.059226 43 H 3.905517 6.636984 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963242 6.875155 6.017672 0.000000 10 N 15.521345 14.280698 13.506873 7.582461 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204864 1.344026 6.784118 14.312981 13 C 3.585191 2.425727 1.439029 4.671436 12.095548 14 C 4.258233 3.349683 2.454887 3.765974 11.340363 15 C 4.259092 3.189731 2.854644 4.635804 12.033004 16 C 4.138303 3.715540 3.436154 5.578193 12.897492 17 C 4.757056 4.279706 4.388908 6.619101 13.693656 18 C 5.456948 4.463540 4.867935 6.859392 13.674156 19 C 5.526807 4.016908 4.465652 6.151638 12.901845 20 C 4.936434 3.326752 3.467503 5.038739 12.098817 21 C 5.697707 4.544374 3.747637 2.370747 9.902382 22 C 6.696203 5.792293 4.838280 1.340324 8.877944 23 C 8.455296 7.935660 6.809336 2.298158 7.752019 24 C 8.845350 7.970605 6.993625 1.333216 6.837680 25 C 10.265281 9.271430 8.354740 2.431134 5.370336 26 C 11.273399 10.441026 9.440617 3.704973 4.818494 27 C 12.587606 11.656258 10.704704 4.844015 3.498974 28 C 12.977470 11.827709 10.998592 5.044045 2.586974 29 C 12.119038 10.814814 10.088292 4.204652 3.500518 30 C 10.751220 9.498042 8.739858 2.823615 4.818353 31 C 14.379807 13.175461 12.379179 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226647 2.126159 6.603872 14.047851 34 H 3.986480 4.119161 3.586339 5.784283 13.122787 35 H 6.247909 5.345056 5.864303 7.791794 14.362471 36 H 6.181411 4.673197 4.143821 2.546045 9.701610 37 H 9.188638 8.839952 7.658301 3.329761 7.685716 38 H 11.132395 10.508055 9.416636 4.059980 5.615694 39 H 13.392344 12.562982 11.561352 5.803266 3.480441 40 H 12.604988 11.152414 10.535487 4.841788 3.482104 41 H 10.143363 8.746053 8.096170 2.462904 5.634384 42 H 4.202042 2.490254 2.046712 4.748971 11.939049 43 H 4.000194 3.234113 2.078038 4.614622 11.875712 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248745 3.198133 1.546153 0.000000 15 C 3.982601 3.592243 2.540350 1.555754 0.000000 16 C 4.080960 3.709542 3.552693 2.554555 1.394135 17 C 4.484298 4.662792 4.679488 3.816355 2.384609 18 C 4.846723 5.426302 5.059620 4.341483 2.786105 19 C 4.738306 5.332652 4.409825 3.854222 2.431254 20 C 4.279609 4.463512 3.140841 2.575030 1.390575 21 C 5.592008 4.604179 2.498408 1.472198 2.424264 22 C 6.771681 5.504816 3.566062 2.556314 3.607064 23 C 8.789604 7.190657 5.612037 4.708107 5.824175 24 C 8.969957 7.610530 5.671276 4.773334 5.745734 25 C 10.326187 9.035975 6.991602 6.140969 7.019837 26 C 11.444796 10.011498 8.103024 7.267987 8.220761 27 C 12.703137 11.331820 9.338418 8.525726 9.415201 28 C 12.949285 11.760153 9.600245 8.809931 9.569648 29 C 11.978213 10.948845 8.688743 7.912514 8.566128 30 C 10.639331 9.578968 7.349552 6.542390 7.238589 31 C 14.318979 13.167675 10.972421 10.203260 10.922424 32 H 1.077318 3.125869 4.441213 5.198779 4.726858 33 H 3.142801 1.075935 2.841031 3.309731 3.996254 34 H 4.281673 3.495593 3.790409 2.785532 2.174619 35 H 5.599716 6.360166 6.128327 5.423265 3.867539 36 H 5.842637 5.198210 2.903960 2.186777 2.666123 37 H 9.628330 7.918293 6.519025 5.651596 6.784236 38 H 11.430575 9.852936 8.139668 7.309693 8.353062 39 H 13.576596 12.120279 10.213708 9.408492 10.341481 40 H 12.356078 11.481265 9.143620 8.407650 8.940233 41 H 9.922847 9.026738 6.719868 5.935841 6.508867 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384451 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549205 4.676599 4.973366 4.270902 2.989838 22 C 4.494081 5.664209 6.081234 5.487396 4.281282 23 C 6.429520 7.627043 8.221825 7.786349 6.640491 24 C 6.543455 7.632137 7.996555 7.391326 6.289048 25 C 7.848096 8.849320 9.095710 8.427524 7.403935 26 C 8.959121 9.998006 10.338772 9.741013 8.707589 27 C 10.183611 11.160485 11.411553 10.768207 9.791972 28 C 10.425150 11.300886 11.382470 10.643266 9.750243 29 C 9.494055 10.304612 10.271427 9.460017 8.610628 30 C 8.171569 9.038192 9.071775 8.280079 7.361718 31 C 11.783872 12.612313 12.633502 11.873554 11.033567 32 H 4.727987 4.846744 5.039866 5.007637 4.812163 33 H 4.037119 5.143739 6.065553 6.028661 5.070155 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947822 4.854800 4.842462 3.900619 2.686816 37 H 7.285785 8.490885 9.163990 8.798372 7.666060 38 H 8.994910 10.102080 10.580170 10.072869 8.995697 39 H 11.058335 12.059841 12.371482 11.771255 10.783218 40 H 9.913327 10.626459 10.454266 9.577050 8.820387 41 H 7.513282 8.310581 8.230707 7.364860 6.487242 42 H 4.061065 5.005070 5.089442 4.185913 2.943432 43 H 4.396168 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792878 3.598273 2.551318 1.467603 0.000000 26 C 6.004964 4.716510 3.012221 2.499928 1.397113 27 C 7.201071 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455526 5.537602 4.960286 3.745630 2.413882 30 C 5.092591 4.157183 3.788733 2.470788 1.398102 31 C 8.773314 7.727946 6.606783 5.678729 4.211372 32 H 6.502420 7.732752 9.810361 9.939827 11.272998 33 H 4.633329 5.291264 6.670212 7.267167 8.716187 34 H 3.878531 4.599692 6.240127 6.583216 7.950660 35 H 6.010097 7.079263 9.170682 8.914624 9.955192 36 H 1.080695 2.083324 4.442312 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933635 38 H 6.184186 4.827427 2.704205 2.736315 2.159458 39 H 8.132171 6.856260 5.044681 4.638571 3.393261 40 H 6.936742 6.178771 5.902660 4.610815 3.394535 41 H 4.465565 3.770897 4.061398 2.659498 2.142540 42 H 2.684596 3.865853 6.051883 5.870079 7.065296 43 H 2.813238 3.526829 5.232956 5.433405 6.755142 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413045 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428009 2.446484 3.707649 32 H 12.425298 13.664643 13.857841 12.840608 11.518269 33 H 9.578669 10.929159 11.474819 10.773129 9.402136 34 H 8.946348 10.225437 10.606828 9.789130 8.447537 35 H 11.194520 12.223353 12.142934 11.015369 9.868597 36 H 6.234879 7.305227 7.293866 6.206403 4.909547 37 H 2.874555 4.204857 5.250220 5.291676 4.305969 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866008 3.401500 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385327 2.139529 1.079662 42 H 8.260691 9.410614 9.524258 8.513301 7.227967 43 H 7.753584 9.007605 9.373763 8.572751 7.247280 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894438 4.154526 0.000000 34 H 11.991959 5.008643 3.572877 0.000000 35 H 13.351900 5.625592 7.021267 4.248733 0.000000 36 H 8.610156 6.653133 5.401914 4.511807 5.828152 37 H 6.580276 10.666583 7.292637 6.987945 10.097946 38 H 4.566924 12.444709 9.315209 8.853350 11.462895 39 H 2.665387 14.558802 11.651989 11.032002 13.184424 40 H 2.667073 13.164967 11.392950 10.308052 11.141470 41 H 4.583014 10.754226 8.960341 7.903000 9.013976 42 H 10.847437 4.578905 3.826682 4.525833 6.122995 43 H 10.749856 5.144615 2.779307 4.438663 7.173344 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585791 2.201804 0.000000 39 H 8.302176 4.645020 2.446182 0.000000 40 H 6.530809 6.313317 4.946017 4.292149 0.000000 41 H 4.103888 4.788139 4.288538 4.944314 2.472272 42 H 2.671264 7.020542 8.426259 10.337924 8.855444 43 H 3.372047 6.051978 7.701706 9.822311 9.108594 41 42 43 41 H 0.000000 42 H 6.495995 0.000000 43 H 6.740238 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355782 0.0584257 0.0556270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0830080259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0478162608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000061 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2876 225. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001108 -0.000000166 -0.000000541 2 9 -0.000001817 0.000002692 0.000000630 3 9 0.000000857 -0.000000049 0.000000339 4 8 -0.000001505 0.000000088 -0.000000600 5 1 -0.000001739 0.000000658 -0.000000313 6 7 -0.000002439 -0.000000312 -0.000001233 7 7 -0.000000885 -0.000000562 -0.000000613 8 7 -0.000001341 -0.000000775 -0.000001004 9 7 0.000000679 -0.000000272 0.000000057 10 7 0.000003731 -0.000000782 0.000001000 11 6 -0.000001706 -0.000000372 -0.000000856 12 6 -0.000002129 -0.000000523 -0.000000972 13 6 -0.000000694 -0.000000869 -0.000000623 14 6 -0.000000815 -0.000000037 -0.000000213 15 6 -0.000000526 0.000000636 0.000000151 16 6 -0.000001239 0.000001401 0.000000197 17 6 -0.000001118 0.000002136 0.000000647 18 6 -0.000000349 0.000001981 0.000000907 19 6 0.000000355 0.000001463 0.000000820 20 6 0.000000316 0.000000721 0.000000510 21 6 0.000000043 -0.000000204 -0.000000155 22 6 -0.000000030 -0.000000218 -0.000000156 23 6 -0.000000465 -0.000000434 -0.000000442 24 6 0.000000386 -0.000000335 0.000000052 25 6 0.000001114 -0.000000408 0.000000192 26 6 0.000000912 -0.000000609 0.000000062 27 6 0.000001597 -0.000000754 0.000000252 28 6 0.000002498 -0.000000675 0.000000552 29 6 0.000002675 -0.000000420 0.000000733 30 6 0.000002002 -0.000000438 0.000000531 31 6 0.000003029 -0.000000580 0.000001171 32 1 -0.000001651 -0.000000215 -0.000000774 33 1 -0.000002594 -0.000000655 -0.000001344 34 1 -0.000001936 0.000001429 -0.000000043 35 1 -0.000000221 0.000002662 0.000001254 36 1 0.000000686 -0.000000196 0.000000189 37 1 -0.000000850 -0.000000422 -0.000000524 38 1 0.000000250 -0.000000636 -0.000000233 39 1 0.000001415 -0.000000783 0.000000192 40 1 0.000003335 -0.000000412 0.000001109 41 1 0.000002141 -0.000000300 0.000000708 42 1 -0.000000009 -0.000001081 -0.000000558 43 1 -0.000000852 -0.000001372 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003731 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000034 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= 4.55D-12 DEPred=-1.30D-11 R=-3.49D-01 Trust test=-3.49D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.36098624D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 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2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00001 -0.00001 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75915 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83855 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00001 0.00001 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00001 0.00001 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00001 -0.00001 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08792 0.00000 0.00000 0.00005 0.00005 -3.08787 D80 0.05474 0.00000 0.00000 0.00005 0.00005 0.05479 D81 0.06407 0.00000 0.00000 0.00005 0.00005 0.06413 D82 -3.07645 0.00000 0.00000 0.00005 0.00005 -3.07640 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.275001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233572 5.343779 7.762171 2 9 0 -0.194409 7.364152 1.412217 3 9 0 2.991345 10.101033 4.849272 4 8 0 2.755388 5.899210 5.089571 5 1 0 1.812188 5.708050 5.018232 6 7 0 4.877959 6.224330 1.533473 7 7 0 4.822028 8.232278 2.564655 8 7 0 4.703351 7.230565 3.463965 9 7 0 1.900427 7.716658 8.766761 10 7 0 -0.131166 9.169925 15.925977 11 6 0 4.927769 7.576514 1.427353 12 6 0 4.727054 6.045535 2.830288 13 6 0 4.437388 7.514117 4.849485 14 6 0 2.941734 7.292269 5.172581 15 6 0 2.057496 8.057054 4.146133 16 6 0 1.276719 7.346037 3.235938 17 6 0 0.554446 8.056570 2.294862 18 6 0 0.537348 9.448221 2.270982 19 6 0 1.343643 10.155236 3.146611 20 6 0 2.095431 9.442815 4.036931 21 6 0 2.587089 7.820918 6.500031 22 6 0 2.230948 7.104865 7.620928 23 6 0 1.795339 5.502574 9.373657 24 6 0 1.660192 6.847936 9.749143 25 6 0 1.278788 7.323853 11.084019 26 6 0 1.083404 6.438393 12.146898 27 6 0 0.720689 6.909107 13.394996 28 6 0 0.549310 8.281626 13.593529 29 6 0 0.744358 9.176111 12.536722 30 6 0 1.106497 8.695387 11.293533 31 6 0 0.173851 8.771804 14.881150 32 1 0 5.052081 8.090975 0.489008 33 1 0 4.635065 5.108507 3.351012 34 1 0 1.258576 6.267408 3.203868 35 1 0 -0.148969 9.934295 1.583839 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646561 4.628499 9.985833 38 1 0 1.216339 5.374985 12.012067 39 1 0 0.571081 6.221920 14.214373 40 1 0 0.611029 10.236049 12.695254 41 1 0 1.258923 9.376327 10.469666 42 1 0 4.715615 8.544811 5.032925 43 1 0 5.023330 6.850333 5.481706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092172 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799903 4.446622 4.551622 0.965017 0.000000 6 N 6.823842 5.200270 5.438996 4.154136 4.670015 7 N 6.485191 5.219808 3.473201 4.011160 4.631512 8 N 5.304182 5.311832 3.617959 2.865251 3.618373 9 N 2.598218 7.655188 4.714029 4.189964 4.253676 10 N 9.320897 14.625800 11.546013 11.681501 11.607761 11 C 7.236969 5.126600 4.672523 4.576509 5.108073 12 C 5.570762 5.288712 4.851397 3.002206 3.660252 13 C 4.248636 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951780 15 C 4.524223 3.609083 2.354640 2.456302 2.517648 16 C 5.040970 2.343182 3.623920 2.777719 2.479173 17 C 6.330100 1.348810 4.079622 4.160378 3.809751 18 C 7.062349 2.369872 3.618818 5.045753 4.812637 19 C 6.726476 3.628205 2.370003 4.886908 4.847676 20 C 5.540631 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694515 22 C 1.766743 6.670657 4.151783 2.852439 2.983367 23 C 1.677543 8.414813 6.560969 4.408220 4.360302 24 C 2.557208 8.556305 6.030203 4.879667 4.868672 25 C 3.983338 9.783439 7.036878 6.335879 6.299929 26 C 4.663357 10.850033 8.385136 7.272696 7.202945 27 C 6.038856 12.026282 9.400727 8.610457 8.532531 28 C 6.743324 12.238432 9.259363 9.102746 9.041785 29 C 6.300863 11.310132 8.062339 8.381073 8.348378 30 C 4.997409 10.055096 6.859810 7.001899 6.985814 31 C 8.165395 13.547297 10.504460 10.525737 10.456954 32 H 8.269823 5.376453 5.224833 5.589617 6.057154 33 H 5.028006 5.671919 5.465521 2.679736 3.332822 34 H 4.752034 2.554217 4.517358 2.435547 1.977696 35 H 8.057364 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185851 7.625046 5.178570 5.086248 38 H 4.370052 10.876755 8.763093 7.110867 7.027069 39 H 6.720560 12.875786 10.421627 9.388150 9.293731 40 H 7.134582 11.670623 8.200217 9.014037 8.993455 41 H 4.953980 9.391400 5.925817 6.578387 6.593974 42 H 4.884252 6.213841 2.329950 3.293160 4.059226 43 H 3.905506 6.636983 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521342 14.280695 13.506866 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784113 14.312973 13 C 3.585191 2.425727 1.439029 4.671429 12.095539 14 C 4.258235 3.349686 2.454887 3.765974 11.340363 15 C 4.259094 3.189736 2.854643 4.635811 12.033015 16 C 4.138302 3.715543 3.436151 5.578205 12.897511 17 C 4.757056 4.279710 4.388906 6.619115 13.693682 18 C 5.456949 4.463546 4.867934 6.859405 13.674182 19 C 5.526810 4.016915 4.465652 6.151647 12.901864 20 C 4.936437 3.326759 3.467504 5.038744 12.098828 21 C 5.697708 4.544376 3.747636 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455292 7.935656 6.809328 2.298158 7.752018 24 C 8.845346 7.970601 6.993618 1.333216 6.837680 25 C 10.265277 9.271427 8.354733 2.431134 5.370337 26 C 11.273387 10.441011 9.440598 3.704972 4.818495 27 C 12.587595 11.656245 10.704686 4.844015 3.498975 28 C 12.977466 11.827706 10.998584 5.044045 2.586975 29 C 12.119042 10.814820 10.088295 4.204653 3.500518 30 C 10.751224 9.498050 8.739863 2.823617 4.818354 31 C 14.379803 13.175458 12.379172 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319626 33 H 2.146510 3.226648 2.126159 6.603865 14.047841 34 H 3.986478 4.119162 3.586335 5.784295 13.122806 35 H 6.247910 5.345060 5.864301 7.791810 14.362503 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658295 3.329761 7.685713 38 H 11.132375 10.508031 9.416607 4.059977 5.615696 39 H 13.392328 12.562963 11.561328 5.803265 3.480441 40 H 12.604997 11.152428 10.535499 4.841790 3.482103 41 H 10.143375 8.746071 8.096186 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939038 43 H 4.000194 3.234112 2.078038 4.614611 11.875695 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080964 3.709538 3.552691 2.554555 1.394135 17 C 4.484303 4.662789 4.679486 3.816355 2.384609 18 C 4.846729 5.426300 5.059619 4.341483 2.786106 19 C 4.738314 5.332652 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566056 2.556314 3.607069 23 C 8.789601 7.190650 5.612028 4.708107 5.824182 24 C 8.969955 7.610523 5.671267 4.773333 5.745742 25 C 10.326185 9.035968 6.991592 6.140968 7.019846 26 C 11.444786 10.011481 8.103001 7.267985 8.220777 27 C 12.703127 11.331804 9.338396 8.525724 9.415217 28 C 12.949283 11.760145 9.600235 8.809931 9.569658 29 C 11.978219 10.948847 8.688746 7.912516 8.566132 30 C 10.639338 9.578970 7.349557 6.542392 7.238591 31 C 14.318978 13.167668 10.972412 10.203260 10.922435 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281675 3.495587 3.790407 2.785532 2.174619 35 H 5.599721 6.360164 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918286 6.519016 5.651596 6.784243 38 H 11.430556 9.852910 8.139633 7.309688 8.353081 39 H 13.576581 12.120257 10.213679 9.408489 10.341500 40 H 12.356090 11.481273 9.143633 8.407654 8.940233 41 H 9.922862 9.026750 6.719888 5.935846 6.508861 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494090 5.664219 6.081243 5.487402 4.281286 23 C 6.429534 7.627060 8.221840 7.786359 6.640497 24 C 6.543470 7.632155 7.996572 7.391337 6.289054 25 C 7.848112 8.849341 9.095730 8.427537 7.403942 26 C 8.959151 9.998046 10.338809 9.741038 8.707602 27 C 10.183640 11.160524 11.411591 10.768232 9.791986 28 C 10.425168 11.300909 11.382494 10.643283 9.750252 29 C 9.494060 10.304618 10.271433 9.460022 8.610632 30 C 8.171570 9.038193 9.071776 8.280081 7.361720 31 C 11.783891 12.612338 12.633527 11.873572 11.033577 32 H 4.727993 4.846752 5.039877 5.007648 4.812172 33 H 4.037111 5.143731 6.065547 6.028657 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686816 37 H 7.285799 8.490902 9.164006 8.798383 7.666066 38 H 8.994950 10.102132 10.580218 10.072900 8.995713 39 H 11.058372 12.059891 12.371530 11.771286 10.783235 40 H 9.913323 10.626452 10.454260 9.577047 8.820387 41 H 7.513269 8.310563 8.230690 7.364849 6.487237 42 H 4.061063 5.005067 5.089440 4.185911 2.943430 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716508 3.012221 2.499928 1.397114 27 C 7.201069 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810361 9.939827 11.272998 33 H 4.633325 5.291257 6.670201 7.267157 8.716177 34 H 3.878534 4.599702 6.240142 6.583232 7.950677 35 H 6.010100 7.079273 9.170700 8.914643 9.955215 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184180 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902659 4.610815 3.394535 41 H 4.465571 3.770900 4.061397 2.659498 2.142540 42 H 2.684594 3.865847 6.051873 5.870069 7.065285 43 H 2.813235 3.526819 5.232940 5.433390 6.755126 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840616 11.518277 33 H 9.578648 10.929141 11.474809 10.773128 9.402135 34 H 8.946380 10.225468 10.606846 9.789134 8.447538 35 H 11.194565 12.223399 12.142963 11.015377 9.868599 36 H 6.234875 7.305224 7.293866 6.206407 4.909551 37 H 2.874555 4.204855 5.250216 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260664 9.410589 9.524248 8.513307 7.227975 43 H 7.753548 9.007571 9.373747 8.572753 7.247285 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894427 4.154526 0.000000 34 H 11.991978 5.008647 3.572867 0.000000 35 H 13.351931 5.625602 7.021260 4.248734 0.000000 36 H 8.610157 6.653138 5.401912 4.511808 5.828154 37 H 6.580272 10.666583 7.292627 6.987961 10.097965 38 H 4.566925 12.444694 9.315180 8.853393 11.462953 39 H 2.665387 14.558791 11.651965 11.032042 13.184483 40 H 2.667073 13.164981 11.392954 10.308047 11.141462 41 H 4.583015 10.754241 8.960349 7.902986 9.013956 42 H 10.847427 4.578904 3.826683 4.525830 6.122993 43 H 10.749839 5.144614 2.779310 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585783 2.201808 0.000000 39 H 8.302171 4.645019 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103897 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020533 8.426218 10.337890 8.855462 43 H 3.372047 6.051965 7.701652 9.822266 9.108608 41 42 43 41 H 0.000000 42 H 6.496021 0.000000 43 H 6.740263 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825869581 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473951992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1716. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2892 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1716. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2876 225. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001066 -0.000000298 -0.000000570 2 9 -0.000001814 0.000002717 0.000000682 3 9 0.000000875 0.000000018 0.000000335 4 8 -0.000001636 0.000000071 -0.000000566 5 1 -0.000001656 0.000000658 -0.000000358 6 7 -0.000002470 -0.000000394 -0.000001087 7 7 -0.000000980 -0.000000568 -0.000000700 8 7 -0.000001217 -0.000000646 -0.000000751 9 7 0.000000620 -0.000000318 0.000000139 10 7 0.000003681 -0.000000753 0.000001088 11 6 -0.000001653 -0.000000341 -0.000000826 12 6 -0.000002196 -0.000000616 -0.000001282 13 6 -0.000000651 -0.000000866 -0.000000770 14 6 -0.000000647 -0.000000074 -0.000000340 15 6 -0.000000596 0.000000806 0.000000119 16 6 -0.000001274 0.000001403 0.000000246 17 6 -0.000001137 0.000001964 0.000000569 18 6 -0.000000287 0.000002119 0.000000928 19 6 0.000000437 0.000001393 0.000000911 20 6 0.000000195 0.000000665 0.000000439 21 6 -0.000000014 -0.000000141 0.000000015 22 6 -0.000000090 -0.000000159 -0.000000155 23 6 -0.000000519 -0.000000315 -0.000000336 24 6 0.000000444 -0.000000358 -0.000000063 25 6 0.000001109 -0.000000495 0.000000240 26 6 0.000000918 -0.000000559 0.000000010 27 6 0.000001576 -0.000000734 0.000000269 28 6 0.000002443 -0.000000592 0.000000658 29 6 0.000002676 -0.000000452 0.000000756 30 6 0.000002003 -0.000000420 0.000000603 31 6 0.000003158 -0.000000691 0.000000897 32 1 -0.000001663 -0.000000211 -0.000000752 33 1 -0.000002555 -0.000000625 -0.000001339 34 1 -0.000001909 0.000001409 -0.000000032 35 1 -0.000000224 0.000002634 0.000001257 36 1 0.000000702 -0.000000207 0.000000161 37 1 -0.000000824 -0.000000415 -0.000000552 38 1 0.000000223 -0.000000630 -0.000000223 39 1 0.000001407 -0.000000763 0.000000167 40 1 0.000003348 -0.000000442 0.000001109 41 1 0.000002157 -0.000000302 0.000000702 42 1 0.000000003 -0.000001096 -0.000000554 43 1 -0.000000896 -0.000001374 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000018 Search for a local minimum. Step number 198 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.73D-11 DEPred=-9.28D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.62143258D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 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1.01783 D45 0.10489 0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94531 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00000 -0.00000 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08787 -0.00000 0.00000 -0.00001 -0.00001 -3.08788 D80 0.05479 -0.00000 0.00000 -0.00001 -0.00001 0.05477 D81 0.06413 -0.00000 0.00000 -0.00001 -0.00001 0.06411 D82 -3.07640 -0.00000 0.00000 -0.00001 -0.00001 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.594848D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233578 5.343780 7.762171 2 9 0 -0.194413 7.364146 1.412225 3 9 0 2.991344 10.101034 4.849271 4 8 0 2.755394 5.899210 5.089572 5 1 0 1.812195 5.708049 5.018233 6 7 0 4.877957 6.224332 1.533471 7 7 0 4.822023 8.232280 2.564651 8 7 0 4.703352 7.230568 3.463962 9 7 0 1.900429 7.716658 8.766761 10 7 0 -0.131173 9.169926 15.925974 11 6 0 4.927762 7.576516 1.427349 12 6 0 4.727057 6.045538 2.830286 13 6 0 4.437391 7.514120 4.849483 14 6 0 2.941738 7.292270 5.172581 15 6 0 2.057496 8.057053 4.146135 16 6 0 1.276719 7.346034 3.235943 17 6 0 0.554444 8.056566 2.294867 18 6 0 0.537344 9.448217 2.270986 19 6 0 1.343639 10.155233 3.146613 20 6 0 2.095430 9.442814 4.036932 21 6 0 2.587093 7.820919 6.500032 22 6 0 2.230952 7.104865 7.620928 23 6 0 1.795343 5.502574 9.373657 24 6 0 1.660194 6.847937 9.749144 25 6 0 1.278789 7.323853 11.084019 26 6 0 1.083390 6.438392 12.146894 27 6 0 0.720673 6.909106 13.394991 28 6 0 0.549307 8.281626 13.593527 29 6 0 0.744370 9.176113 12.536724 30 6 0 1.106511 8.695389 11.293536 31 6 0 0.173846 8.771805 14.881148 32 1 0 5.052070 8.090977 0.489004 33 1 0 4.635072 5.108510 3.351011 34 1 0 1.258577 6.267405 3.203873 35 1 0 -0.148975 9.934289 1.583844 36 1 0 2.595200 8.894972 6.619388 37 1 0 1.646567 4.628499 9.985833 38 1 0 1.216313 5.374983 12.012061 39 1 0 0.571053 6.221919 14.214366 40 1 0 0.611050 10.236051 12.695258 41 1 0 1.258947 9.376329 10.469671 42 1 0 4.715618 8.544814 5.032922 43 1 0 5.023335 6.850337 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200270 5.438995 4.154135 4.670012 7 N 6.485191 5.219806 3.473199 4.011159 4.631509 8 N 5.304183 5.311833 3.617959 2.865251 3.618371 9 N 2.598218 7.655183 4.714030 4.189964 4.253676 10 N 9.320897 14.625791 11.546014 11.681501 11.607760 11 C 7.236969 5.126598 4.672521 4.576507 5.108070 12 C 5.570763 5.288713 4.851397 3.002206 3.660250 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354640 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479171 17 C 6.330096 1.348810 4.079622 4.160378 3.809749 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670654 4.151783 2.852438 2.983367 23 C 1.677543 8.414807 6.560969 4.408220 4.360301 24 C 2.557209 8.556299 6.030203 4.879667 4.868672 25 C 3.983338 9.783432 7.036879 6.335878 6.299929 26 C 4.663357 10.850020 8.385138 7.272696 7.202942 27 C 6.038857 12.026269 9.400728 8.610457 8.532529 28 C 6.743324 12.238424 9.259363 9.102746 9.041784 29 C 6.300863 11.310130 8.062339 8.381073 8.348379 30 C 4.997409 10.055094 6.859810 7.001899 6.985816 31 C 8.165395 13.547288 10.504461 10.525737 10.456954 32 H 8.269822 5.376449 5.224830 5.589615 6.057149 33 H 5.028008 5.671922 5.465521 2.679737 3.332823 34 H 4.752030 2.554217 4.517359 2.435547 1.977693 35 H 8.057361 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185844 7.625047 5.178569 5.086248 38 H 4.370052 10.876738 8.763096 7.110867 7.027065 39 H 6.720560 12.875769 10.421629 9.388149 9.293727 40 H 7.134582 11.670624 8.200216 9.014036 8.993457 41 H 4.953980 9.391404 5.925816 6.578387 6.593978 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033012 16 C 4.138302 3.715541 3.436152 5.578201 12.897505 17 C 4.757055 4.279707 4.388906 6.619111 13.693675 18 C 5.456948 4.463543 4.867934 6.859402 13.674176 19 C 5.526809 4.016912 4.465652 6.151645 12.901860 20 C 4.936436 3.326756 3.467504 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265278 9.271428 8.354735 2.431134 5.370337 26 C 11.273390 10.441015 9.440603 3.704972 4.818495 27 C 12.587597 11.656249 10.704691 4.844015 3.498975 28 C 12.977467 11.827707 10.998586 5.044045 2.586975 29 C 12.119041 10.814819 10.088295 4.204653 3.500519 30 C 10.751223 9.498049 8.739862 2.823617 4.818354 31 C 14.379804 13.175459 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047843 34 H 3.986478 4.119161 3.586336 5.784291 13.122800 35 H 6.247909 5.345057 5.864301 7.791806 14.362495 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685714 38 H 11.132380 10.508037 9.416614 4.059978 5.615695 39 H 13.392331 12.562968 11.561334 5.803265 3.480441 40 H 12.604995 11.152425 10.535496 4.841790 3.482104 41 H 10.143372 8.746067 8.096182 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939042 43 H 4.000194 3.234112 2.078038 4.614614 11.875700 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709539 3.552692 2.554554 1.394135 17 C 4.484300 4.662789 4.679487 3.816355 2.384609 18 C 4.846726 5.426300 5.059619 4.341483 2.786105 19 C 4.738310 5.332652 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789602 7.190651 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671269 4.773333 5.745739 25 C 10.326186 9.035970 6.991595 6.140968 7.019843 26 C 11.444788 10.011485 8.103007 7.267985 8.220772 27 C 12.703129 11.331808 9.338402 8.525724 9.415213 28 C 12.949284 11.760147 9.600238 8.809931 9.569655 29 C 11.978218 10.948847 8.688746 7.912515 8.566130 30 C 10.639337 9.578970 7.349556 6.542392 7.238590 31 C 14.318978 13.167670 10.972415 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495589 3.790408 2.785532 2.174619 35 H 5.599718 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918287 6.519019 5.651596 6.784241 38 H 11.430561 9.852916 8.139642 7.309689 8.353076 39 H 13.576585 12.120262 10.213686 9.408489 10.341495 40 H 12.356088 11.481271 9.143631 8.407653 8.940232 41 H 9.922858 9.026747 6.719884 5.935844 6.508862 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676602 4.973369 4.270904 2.989839 22 C 4.494087 5.664216 6.081241 5.487401 4.281285 23 C 6.429530 7.627055 8.221836 7.786357 6.640496 24 C 6.543465 7.632150 7.996568 7.391335 6.289053 25 C 7.848108 8.849335 9.095725 8.427534 7.403941 26 C 8.959143 9.998035 10.338800 9.741032 8.707599 27 C 10.183632 11.160513 11.411582 10.768226 9.791982 28 C 10.425163 11.300903 11.382488 10.643279 9.750250 29 C 9.494057 10.304616 10.271431 9.460021 8.610631 30 C 8.171569 9.038192 9.071776 8.280081 7.361720 31 C 11.783885 12.612331 12.633521 11.873567 11.033575 32 H 4.727990 4.846748 5.039871 5.007644 4.812169 33 H 4.037114 5.143734 6.065549 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686817 37 H 7.285795 8.490897 9.164002 8.798380 7.666064 38 H 8.994939 10.102119 10.580207 10.072893 8.995709 39 H 11.058362 12.059878 12.371518 11.771279 10.783231 40 H 9.913323 10.626453 10.454261 9.577048 8.820387 41 H 7.513271 8.310567 8.230694 7.364852 6.487238 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670204 7.267159 8.716180 34 H 3.878533 4.599698 6.240137 6.583227 7.950672 35 H 6.010100 7.079271 9.170695 8.914638 9.955210 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870072 7.065289 43 H 2.813236 3.526822 5.232945 5.433394 6.755131 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664638 13.857841 12.840614 11.518275 33 H 9.578653 10.929145 11.474811 10.773128 9.402135 34 H 8.946371 10.225459 10.606840 9.789132 8.447536 35 H 11.194554 12.223388 12.142956 11.015375 9.868598 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204855 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260671 9.410596 9.524252 8.513307 7.227974 43 H 7.753557 9.007580 9.373752 8.572754 7.247285 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991972 5.008645 3.572870 0.000000 35 H 13.351924 5.625597 7.021262 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292629 6.987956 10.097960 38 H 4.566924 12.444697 9.315187 8.853381 11.462939 39 H 2.665387 14.558793 11.651971 11.032031 13.184468 40 H 2.667073 13.164978 11.392953 10.308047 11.141464 41 H 4.583015 10.754238 8.960347 7.902988 9.013960 42 H 10.847431 4.578904 3.826683 4.525830 6.122993 43 H 10.749844 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530815 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426229 10.337899 8.855459 43 H 3.372047 6.051968 7.701666 9.822277 9.108606 41 42 43 41 H 0.000000 42 H 6.496016 0.000000 43 H 6.740258 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827415186 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475497565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000012 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3191 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1004. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3025 2927. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 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 -0.000001099 -0.000000215 -0.000000509 2 9 -0.000001811 0.000002707 0.000000657 3 9 0.000000866 -0.000000011 0.000000339 4 8 -0.000001565 0.000000079 -0.000000580 5 1 -0.000001699 0.000000655 -0.000000335 6 7 -0.000002450 -0.000000349 -0.000001168 7 7 -0.000000926 -0.000000576 -0.000000650 8 7 -0.000001280 -0.000000721 -0.000000876 9 7 0.000000662 -0.000000306 0.000000069 10 7 0.000003698 -0.000000751 0.000001090 11 6 -0.000001683 -0.000000355 -0.000000856 12 6 -0.000002165 -0.000000554 -0.000001113 13 6 -0.000000680 -0.000000873 -0.000000696 14 6 -0.000000748 -0.000000031 -0.000000241 15 6 -0.000000545 0.000000656 0.000000150 16 6 -0.000001249 0.000001419 0.000000210 17 6 -0.000001140 0.000002041 0.000000609 18 6 -0.000000365 0.000001936 0.000000878 19 6 0.000000381 0.000001649 0.000000835 20 6 0.000000303 0.000000610 0.000000540 21 6 0.000000006 -0.000000183 -0.000000052 22 6 -0.000000056 -0.000000180 -0.000000163 23 6 -0.000000485 -0.000000382 -0.000000431 24 6 0.000000421 -0.000000352 -0.000000032 25 6 0.000001118 -0.000000449 0.000000199 26 6 0.000000908 -0.000000599 0.000000091 27 6 0.000001569 -0.000000587 0.000000304 28 6 0.000002449 -0.000000610 0.000000681 29 6 0.000002644 -0.000000523 0.000000871 30 6 0.000001986 -0.000000382 0.000000595 31 6 0.000003167 -0.000000738 0.000000767 32 1 -0.000001653 -0.000000212 -0.000000767 33 1 -0.000002576 -0.000000639 -0.000001341 34 1 -0.000001926 0.000001424 -0.000000040 35 1 -0.000000218 0.000002658 0.000001252 36 1 0.000000692 -0.000000217 0.000000175 37 1 -0.000000833 -0.000000413 -0.000000541 38 1 0.000000244 -0.000000646 -0.000000237 39 1 0.000001426 -0.000000769 0.000000152 40 1 0.000003342 -0.000000450 0.000001087 41 1 0.000002145 -0.000000299 0.000000689 42 1 0.000000001 -0.000001089 -0.000000555 43 1 -0.000000875 -0.000001370 -0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000027 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 Trust test= 0.00D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.01760341D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75916 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12355 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21053 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10490 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02666 D47 -1.94531 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20632 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08788 0.00000 0.00000 0.00005 0.00005 -3.08784 D80 0.05477 0.00000 0.00000 0.00004 0.00004 0.05482 D81 0.06411 0.00000 0.00000 0.00005 0.00005 0.06416 D82 -3.07642 0.00000 0.00000 0.00005 0.00005 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.965196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233558 5.343779 7.762168 2 9 0 -0.194399 7.364168 1.412203 3 9 0 2.991349 10.101033 4.849276 4 8 0 2.755374 5.899211 5.089569 5 1 0 1.812174 5.708055 5.018227 6 7 0 4.877958 6.224321 1.533478 7 7 0 4.822035 8.232269 2.564660 8 7 0 4.703348 7.230557 3.463970 9 7 0 1.900421 7.716658 8.766761 10 7 0 -0.131154 9.169922 15.925983 11 6 0 4.927776 7.576505 1.427358 12 6 0 4.727048 6.045527 2.830292 13 6 0 4.437383 7.514111 4.849489 14 6 0 2.941726 7.292269 5.172580 15 6 0 2.057495 8.057058 4.146130 16 6 0 1.276720 7.346045 3.235931 17 6 0 0.554455 8.056582 2.294852 18 6 0 0.537363 9.448234 2.270973 19 6 0 1.343655 10.155245 3.146606 20 6 0 2.095437 9.442820 4.036929 21 6 0 2.587081 7.820919 6.500030 22 6 0 2.230939 7.104865 7.620926 23 6 0 1.795329 5.502574 9.373655 24 6 0 1.660187 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084020 26 6 0 1.083442 6.438395 12.146908 27 6 0 0.720731 6.909108 13.395007 28 6 0 0.549315 8.281624 13.593532 29 6 0 0.744324 9.176107 12.536716 30 6 0 1.106460 8.695384 11.293526 31 6 0 0.173861 8.771801 14.881155 32 1 0 5.052096 8.090966 0.489014 33 1 0 4.635050 5.108500 3.351016 34 1 0 1.258573 6.267416 3.203860 35 1 0 -0.148948 9.934311 1.583827 36 1 0 2.595190 8.894971 6.619388 37 1 0 1.646548 4.628500 9.985831 38 1 0 1.216408 5.374990 12.012084 39 1 0 0.571154 6.221924 14.214392 40 1 0 0.610966 10.236042 12.695242 41 1 0 1.258855 9.376322 10.469651 42 1 0 4.715614 8.544803 5.032930 43 1 0 5.023320 6.850324 5.481712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092179 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446623 4.551621 0.965017 0.000000 6 N 6.823839 5.200267 5.438999 4.154136 4.670015 7 N 6.485189 5.219806 3.473206 4.011161 4.631513 8 N 5.304178 5.311829 3.617962 2.865251 3.618373 9 N 2.598219 7.655197 4.714027 4.189964 4.253678 10 N 9.320896 14.625818 11.546013 11.681501 11.607764 11 C 7.236967 5.126598 4.672528 4.576509 5.108075 12 C 5.570757 5.288708 4.851399 3.002205 3.660251 13 C 4.248632 5.769820 2.963644 2.344076 3.190929 14 C 3.317240 4.897028 2.827745 1.407916 1.951781 15 C 4.524225 3.609083 2.354640 2.456302 2.517648 16 C 5.040975 2.343182 3.623920 2.777719 2.479174 17 C 6.330106 1.348810 4.079622 4.160378 3.809752 18 C 7.062355 2.369872 3.618818 5.045753 4.812638 19 C 6.726480 3.628206 2.370003 4.886909 4.847677 20 C 5.540633 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816462 2.843825 2.389704 2.694515 22 C 1.766743 6.670663 4.151781 2.852438 2.983368 23 C 1.677543 8.414824 6.560967 4.408219 4.360305 24 C 2.557208 8.556316 6.030201 4.879667 4.868675 25 C 3.983337 9.783452 7.036876 6.335878 6.299932 26 C 4.663357 10.850061 8.385133 7.272696 7.202953 27 C 6.038856 12.026310 9.400724 8.610457 8.532539 28 C 6.743323 12.238448 9.259362 9.102745 9.041788 29 C 6.300862 11.310133 8.062341 8.381072 8.348375 30 C 4.997409 10.055094 6.859811 7.001899 6.985810 31 C 8.165394 13.547313 10.504460 10.525737 10.456957 32 H 8.269822 5.376451 5.224838 5.589618 6.057155 33 H 5.028000 5.671915 5.465522 2.679734 3.332820 34 H 4.752039 2.554217 4.517358 2.435547 1.977698 35 H 8.057370 2.576268 4.533478 6.083367 5.788121 36 H 3.748024 6.102454 2.178261 3.367578 3.651474 37 H 2.408502 9.185862 7.625045 5.178570 5.086252 38 H 4.370052 10.876795 8.763088 7.110867 7.027083 39 H 6.720560 12.875824 10.421623 9.388150 9.293742 40 H 7.134581 11.670614 8.200221 9.014036 8.993448 41 H 4.953979 9.391383 5.925821 6.578385 6.593964 42 H 4.884249 6.213838 2.329951 3.293160 4.059226 43 H 3.905500 6.636982 3.885356 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875153 6.017665 0.000000 10 N 15.521339 14.280694 13.506862 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784110 14.312969 13 C 3.585191 2.425727 1.439029 4.671425 12.095534 14 C 4.258236 3.349688 2.454887 3.765974 11.340363 15 C 4.259095 3.189738 2.854643 4.635815 12.033021 16 C 4.138300 3.715543 3.436149 5.578211 12.897521 17 C 4.757054 4.279709 4.388904 6.619122 13.693696 18 C 5.456948 4.463546 4.867932 6.859413 13.674197 19 C 5.526811 4.016917 4.465653 6.151652 12.901875 20 C 4.936439 3.326762 3.467505 5.038747 12.098834 21 C 5.697708 4.544377 3.747636 2.370747 9.902383 22 C 6.696200 5.792292 4.838274 1.340324 8.877945 23 C 8.455288 7.935653 6.809323 2.298158 7.752017 24 C 8.845343 7.970599 6.993614 1.333216 6.837680 25 C 10.265274 9.271425 8.354729 2.431135 5.370336 26 C 11.273379 10.441003 9.440586 3.704971 4.818494 27 C 12.587587 11.656237 10.704676 4.844014 3.498975 28 C 12.977463 11.827704 10.998580 5.044045 2.586975 29 C 12.119044 10.814826 10.088299 4.204654 3.500518 30 C 10.751227 9.498056 8.739867 2.823618 4.818353 31 C 14.379800 13.175456 12.379168 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865340 16.319627 33 H 2.146510 3.226647 2.126159 6.603861 14.047834 34 H 3.986475 4.119161 3.586332 5.784301 13.122816 35 H 6.247908 5.345059 5.864299 7.791819 14.362522 36 H 6.181414 4.673203 4.143823 2.546044 9.701611 37 H 9.188630 8.839946 7.658290 3.329761 7.685710 38 H 11.132362 10.508016 9.416588 4.059976 5.615696 39 H 13.392317 12.562951 11.561313 5.803264 3.480441 40 H 12.605002 11.152438 10.535507 4.841792 3.482103 41 H 10.143382 8.746084 8.096197 2.462910 5.634384 42 H 4.202041 2.490252 2.046712 4.748961 11.939034 43 H 4.000195 3.234111 2.078038 4.614605 11.875687 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248750 3.198132 1.546153 0.000000 15 C 3.982608 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709535 3.552690 2.554554 1.394135 17 C 4.484302 4.662786 4.679485 3.816354 2.384609 18 C 4.846729 5.426298 5.059618 4.341483 2.786106 19 C 4.738316 5.332652 4.409824 3.854222 2.431255 20 C 4.279619 4.463512 3.140841 2.575029 1.390575 21 C 5.592012 4.604177 2.498406 1.472198 2.424267 22 C 6.771681 5.504810 3.566054 2.556313 3.607072 23 C 8.789599 7.190644 5.612023 4.708106 5.824186 24 C 8.969953 7.610519 5.671262 4.773333 5.745745 25 C 10.326184 9.035963 6.991588 6.140968 7.019850 26 C 11.444778 10.011470 8.102987 7.267983 8.220785 27 C 12.703121 11.331794 9.338384 8.525722 9.415225 28 C 12.949282 11.760141 9.600231 8.809931 9.569663 29 C 11.978223 10.948848 8.688750 7.912517 8.566133 30 C 10.639343 9.578973 7.349562 6.542394 7.238591 31 C 14.318976 13.167664 10.972407 10.203260 10.922440 32 H 1.077318 3.125869 4.441214 5.198785 4.726867 33 H 3.142801 1.075935 2.841031 3.309727 3.996247 34 H 4.281673 3.495584 3.790406 2.785532 2.174619 35 H 5.599720 6.360161 6.128324 5.423265 3.867540 36 H 5.842643 5.198210 2.903961 2.186777 2.666125 37 H 9.628326 7.918281 6.519012 5.651596 6.784247 38 H 11.430544 9.852893 8.139611 7.309685 8.353092 39 H 13.576571 12.120243 10.213661 9.408487 10.341511 40 H 12.356099 11.481279 9.143643 8.407656 8.940231 41 H 9.922872 9.026758 6.719902 5.935848 6.508856 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786665 1.087952 2.150328 3.469308 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549210 4.676604 4.973371 4.270906 2.989840 22 C 4.494094 5.664224 6.081248 5.487406 4.281288 23 C 6.429541 7.627069 8.221849 7.786365 6.640500 24 C 6.543477 7.632164 7.996581 7.391344 6.289058 25 C 7.848121 8.849352 9.095741 8.427545 7.403947 26 C 8.959169 9.998068 10.338831 9.741053 8.707609 27 C 10.183657 11.160546 11.411614 10.768248 9.791994 28 C 10.425178 11.300922 11.382507 10.643293 9.750258 29 C 9.494060 10.304619 10.271435 9.460025 8.610634 30 C 8.171569 9.038192 9.071776 8.280082 7.361721 31 C 11.783901 12.612351 12.633542 11.873582 11.033583 32 H 4.727993 4.846752 5.039877 5.007651 4.812176 33 H 4.037107 5.143728 6.065544 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285807 8.490912 9.164015 8.798389 7.666069 38 H 8.994974 10.102164 10.580248 10.072920 8.995722 39 H 11.058394 12.059921 12.371560 11.771306 10.783245 40 H 9.913318 10.626445 10.454255 9.577045 8.820387 41 H 7.513258 8.310550 8.230677 7.364842 6.487234 42 H 4.061061 5.005065 5.089438 4.185910 2.943430 43 H 4.396166 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516043 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004959 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250743 2.783362 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157186 3.788730 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502425 7.732754 9.810359 9.939827 11.272997 33 H 4.633323 5.291253 6.670194 7.267151 8.716171 34 H 3.878536 4.599706 6.240149 6.583239 7.950685 35 H 6.010103 7.079279 9.170710 8.914654 9.955229 36 H 1.080695 2.083324 4.442310 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704206 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865845 6.051868 5.870064 7.065281 43 H 2.813234 3.526815 5.232932 5.433382 6.755118 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425284 13.664632 13.857841 12.840621 11.518283 33 H 9.578636 10.929129 11.474802 10.773127 9.402136 34 H 8.946397 10.225484 10.606855 9.789134 8.447536 35 H 11.194593 12.223428 12.142980 11.015380 9.868599 36 H 6.234872 7.305222 7.293867 6.206410 4.909554 37 H 2.874554 4.204854 5.250214 5.291668 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864509 3.385328 2.139530 1.079662 42 H 8.260648 9.410575 9.524244 8.513313 7.227982 43 H 7.753526 9.007551 9.373738 8.572757 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894421 4.154526 0.000000 34 H 11.991987 5.008646 3.572862 0.000000 35 H 13.351950 5.625602 7.021257 4.248734 0.000000 36 H 8.610157 6.653141 5.401911 4.511809 5.828156 37 H 6.580270 10.666581 7.292621 6.987969 10.097976 38 H 4.566925 12.444684 9.315161 8.853418 11.462990 39 H 2.665387 14.558783 11.651949 11.032064 13.184519 40 H 2.667073 13.164990 11.392958 10.308041 11.141457 41 H 4.583014 10.754252 8.960355 7.902975 9.013941 42 H 10.847423 4.578903 3.826683 4.525828 6.122990 43 H 10.749831 5.144613 2.779311 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585778 2.201810 0.000000 39 H 8.302168 4.645019 2.446183 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103903 4.788131 4.288538 4.944315 2.472272 42 H 2.671266 7.020529 8.426194 10.337870 8.855475 43 H 3.372047 6.051957 7.701620 9.822239 9.108620 41 42 43 41 H 0.000000 42 H 6.496040 0.000000 43 H 6.740282 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355789 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0824641749 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0472724160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2291 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2960 851. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001054 -0.000000307 -0.000000604 2 9 -0.000001804 0.000002728 0.000000700 3 9 0.000000886 0.000000017 0.000000340 4 8 -0.000001597 0.000000069 -0.000000564 5 1 -0.000001693 0.000000652 -0.000000355 6 7 -0.000002471 -0.000000386 -0.000001093 7 7 -0.000000983 -0.000000573 -0.000000680 8 7 -0.000001213 -0.000000650 -0.000000762 9 7 0.000000616 -0.000000251 0.000000142 10 7 0.000003682 -0.000000754 0.000001086 11 6 -0.000001660 -0.000000348 -0.000000838 12 6 -0.000002194 -0.000000597 -0.000001265 13 6 -0.000000660 -0.000000883 -0.000000794 14 6 -0.000000608 -0.000000051 -0.000000385 15 6 -0.000000612 0.000000799 0.000000117 16 6 -0.000001284 0.000001385 0.000000240 17 6 -0.000001127 0.000002037 0.000000561 18 6 -0.000000219 0.000002224 0.000001009 19 6 0.000000383 0.000001108 0.000000862 20 6 0.000000144 0.000000795 0.000000378 21 6 0.000000006 -0.000000114 -0.000000066 22 6 -0.000000112 -0.000000228 -0.000000095 23 6 -0.000000523 -0.000000317 -0.000000308 24 6 0.000000442 -0.000000406 -0.000000034 25 6 0.000001110 -0.000000483 0.000000228 26 6 0.000000913 -0.000000587 0.000000033 27 6 0.000001570 -0.000000726 0.000000268 28 6 0.000002432 -0.000000582 0.000000695 29 6 0.000002683 -0.000000460 0.000000762 30 6 0.000002008 -0.000000390 0.000000590 31 6 0.000003158 -0.000000691 0.000000896 32 1 -0.000001664 -0.000000208 -0.000000755 33 1 -0.000002553 -0.000000632 -0.000001337 34 1 -0.000001909 0.000001405 -0.000000031 35 1 -0.000000213 0.000002616 0.000001276 36 1 0.000000697 -0.000000170 0.000000173 37 1 -0.000000827 -0.000000430 -0.000000542 38 1 0.000000216 -0.000000636 -0.000000233 39 1 0.000001402 -0.000000773 0.000000162 40 1 0.000003355 -0.000000435 0.000001102 41 1 0.000002165 -0.000000304 0.000000700 42 1 0.000000003 -0.000001085 -0.000000546 43 1 -0.000000893 -0.000001377 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000029 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= -2.73D-12 DEPred=-6.97D-12 R= 3.92D-01 Trust test= 3.92D-01 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.02577734D-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= 1.27355704D-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 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05610 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 -0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75916 -0.00000 0.00000 -0.00001 -0.00001 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44103 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 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1.01783 D45 0.10490 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02666 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20632 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00004 -0.00004 -3.08788 D80 0.05482 -0.00000 0.00000 -0.00004 -0.00004 0.05478 D81 0.06416 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.229745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233577 5.343779 7.762171 2 9 0 -0.194413 7.364147 1.412226 3 9 0 2.991346 10.101034 4.849271 4 8 0 2.755394 5.899210 5.089573 5 1 0 1.812195 5.708049 5.018232 6 7 0 4.877955 6.224331 1.533470 7 7 0 4.822023 8.232279 2.564651 8 7 0 4.703352 7.230567 3.463962 9 7 0 1.900429 7.716658 8.766761 10 7 0 -0.131174 9.169926 15.925974 11 6 0 4.927761 7.576515 1.427349 12 6 0 4.727056 6.045537 2.830285 13 6 0 4.437392 7.514119 4.849483 14 6 0 2.941739 7.292270 5.172581 15 6 0 2.057497 8.057053 4.146135 16 6 0 1.276719 7.346035 3.235943 17 6 0 0.554444 8.056567 2.294868 18 6 0 0.537346 9.448218 2.270986 19 6 0 1.343641 10.155234 3.146613 20 6 0 2.095432 9.442815 4.036932 21 6 0 2.587094 7.820919 6.500032 22 6 0 2.230952 7.104865 7.620928 23 6 0 1.795342 5.502574 9.373657 24 6 0 1.660194 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083393 6.438392 12.146895 27 6 0 0.720677 6.909106 13.394992 28 6 0 0.549306 8.281626 13.593527 29 6 0 0.744365 9.176112 12.536723 30 6 0 1.106506 8.695388 11.293535 31 6 0 0.173846 8.771805 14.881148 32 1 0 5.052068 8.090976 0.489003 33 1 0 4.635071 5.108509 3.351010 34 1 0 1.258577 6.267406 3.203874 35 1 0 -0.148973 9.934291 1.583845 36 1 0 2.595201 8.894972 6.619389 37 1 0 1.646566 4.628499 9.985833 38 1 0 1.216320 5.374984 12.012062 39 1 0 0.571060 6.221919 14.214368 40 1 0 0.611043 10.236050 12.695256 41 1 0 1.258940 9.376329 10.469669 42 1 0 4.715619 8.544813 5.032922 43 1 0 5.023335 6.850336 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446618 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438994 4.154134 4.670011 7 N 6.485191 5.219805 3.473199 4.011159 4.631508 8 N 5.304183 5.311833 3.617959 2.865251 3.618371 9 N 2.598219 7.655182 4.714030 4.189964 4.253676 10 N 9.320897 14.625790 11.546014 11.681501 11.607761 11 C 7.236968 5.126596 4.672521 4.576507 5.108068 12 C 5.570763 5.288712 4.851397 3.002206 3.660249 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479170 17 C 6.330096 1.348810 4.079622 4.160378 3.809749 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843828 2.389704 2.694516 22 C 1.766743 6.670653 4.151784 2.852438 2.983367 23 C 1.677543 8.414806 6.560970 4.408220 4.360302 24 C 2.557209 8.556298 6.030204 4.879667 4.868672 25 C 3.983338 9.783431 7.036879 6.335878 6.299929 26 C 4.663357 10.850020 8.385138 7.272696 7.202943 27 C 6.038857 12.026269 9.400728 8.610457 8.532530 28 C 6.743325 12.238423 9.259364 9.102745 9.041785 29 C 6.300863 11.310127 8.062340 8.381072 8.348379 30 C 4.997409 10.055091 6.859810 7.001899 6.985815 31 C 8.165395 13.547287 10.504461 10.525737 10.456954 32 H 8.269822 5.376447 5.224830 5.589614 6.057147 33 H 5.028008 5.671922 5.465521 2.679738 3.332823 34 H 4.752030 2.554217 4.517359 2.435547 1.977692 35 H 8.057361 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408502 9.185843 7.625047 5.178569 5.086248 38 H 4.370053 10.876740 8.763096 7.110867 7.027066 39 H 6.720561 12.875771 10.421629 9.388149 9.293729 40 H 7.134582 11.670620 8.200217 9.014036 8.993456 41 H 4.953980 9.391400 5.925816 6.578386 6.593977 42 H 4.884255 6.213842 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854643 4.635809 12.033012 16 C 4.138301 3.715541 3.436152 5.578201 12.897505 17 C 4.757054 4.279706 4.388906 6.619110 13.693674 18 C 5.456947 4.463541 4.867933 6.859402 13.674175 19 C 5.526808 4.016911 4.465652 6.151645 12.901860 20 C 4.936435 3.326756 3.467504 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455292 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265278 9.271428 8.354735 2.431134 5.370337 26 C 11.273390 10.441015 9.440602 3.704972 4.818494 27 C 12.587597 11.656248 10.704691 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119041 10.814820 10.088296 4.204653 3.500518 30 C 10.751224 9.498050 8.739863 2.823617 4.818354 31 C 14.379804 13.175459 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047844 34 H 3.986477 4.119160 3.586335 5.784291 13.122799 35 H 6.247907 5.345056 5.864301 7.791805 14.362495 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188634 8.839950 7.658296 3.329761 7.685714 38 H 11.132379 10.508036 9.416613 4.059978 5.615695 39 H 13.392331 12.562967 11.561334 5.803265 3.480441 40 H 12.604995 11.152427 10.535498 4.841790 3.482104 41 H 10.143373 8.746069 8.096184 2.462907 5.634384 42 H 4.202042 2.490254 2.046712 4.748967 11.939043 43 H 4.000194 3.234112 2.078038 4.614615 11.875701 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540350 1.555754 0.000000 16 C 4.080961 3.709539 3.552692 2.554554 1.394135 17 C 4.484299 4.662789 4.679486 3.816355 2.384609 18 C 4.846725 5.426299 5.059619 4.341483 2.786105 19 C 4.738309 5.332651 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504813 3.566059 2.556314 3.607067 23 C 8.789602 7.190651 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991596 6.140968 7.019843 26 C 11.444788 10.011485 8.103007 7.267985 8.220773 27 C 12.703129 11.331808 9.338402 8.525724 9.415213 28 C 12.949284 11.760147 9.600239 8.809931 9.569655 29 C 11.978218 10.948848 8.688747 7.912515 8.566130 30 C 10.639337 9.578971 7.349558 6.542392 7.238589 31 C 14.318978 13.167670 10.972415 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198781 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495589 3.790408 2.785532 2.174619 35 H 5.599716 6.360163 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918288 6.519019 5.651596 6.784241 38 H 11.430560 9.852915 8.139641 7.309689 8.353077 39 H 13.576584 12.120262 10.213686 9.408489 10.341495 40 H 12.356089 11.481273 9.143633 8.407653 8.940231 41 H 9.922859 9.026748 6.719887 5.935845 6.508860 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494087 5.664215 6.081240 5.487401 4.281285 23 C 6.429529 7.627055 8.221836 7.786357 6.640496 24 C 6.543465 7.632149 7.996567 7.391335 6.289053 25 C 7.848107 8.849334 9.095725 8.427534 7.403941 26 C 8.959143 9.998036 10.338801 9.741033 8.707599 27 C 10.183632 11.160514 11.411582 10.768227 9.791983 28 C 10.425162 11.300902 11.382487 10.643279 9.750250 29 C 9.494056 10.304613 10.271429 9.460020 8.610631 30 C 8.171567 9.038190 9.071774 8.280079 7.361719 31 C 11.783885 12.612330 12.633521 11.873567 11.033574 32 H 4.727989 4.846746 5.039869 5.007642 4.812168 33 H 4.037114 5.143734 6.065549 6.028658 5.070154 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285794 8.490897 9.164002 8.798380 7.666064 38 H 8.994941 10.102121 10.580208 10.072894 8.995710 39 H 11.058363 12.059879 12.371520 11.771280 10.783231 40 H 9.913320 10.626450 10.454258 9.577046 8.820386 41 H 7.513268 8.310563 8.230690 7.364850 6.487237 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092594 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670204 7.267160 8.716180 34 H 3.878533 4.599698 6.240137 6.583226 7.950671 35 H 6.010100 7.079270 9.170695 8.914638 9.955209 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051877 5.870073 7.065290 43 H 2.813236 3.526823 5.232945 5.433395 6.755131 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425291 13.664638 13.857841 12.840614 11.518276 33 H 9.578653 10.929145 11.474812 10.773129 9.402136 34 H 8.946371 10.225459 10.606839 9.789130 8.447534 35 H 11.194555 12.223389 12.142955 11.015373 9.868596 36 H 6.234876 7.305225 7.293866 6.206407 4.909551 37 H 2.874555 4.204855 5.250217 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260671 9.410596 9.524253 8.513309 7.227976 43 H 7.753557 9.007579 9.373752 8.572756 7.247287 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991971 5.008643 3.572870 0.000000 35 H 13.351923 5.625594 7.021262 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292630 6.987955 10.097960 38 H 4.566924 12.444697 9.315186 8.853383 11.462942 39 H 2.665387 14.558793 11.651970 11.032032 13.184470 40 H 2.667073 13.164979 11.392955 10.308044 11.141461 41 H 4.583015 10.754238 8.960349 7.902985 9.013957 42 H 10.847432 4.578905 3.826683 4.525830 6.122993 43 H 10.749845 5.144615 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530815 6.313313 4.946017 4.292149 0.000000 41 H 4.103896 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426227 10.337898 8.855461 43 H 3.372047 6.051969 7.701664 9.822276 9.108609 41 42 43 41 H 0.000000 42 H 6.496019 0.000000 43 H 6.740262 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827760047 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475842413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1764 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2775 1224. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001095 -0.000000199 -0.000000549 2 9 -0.000001811 0.000002703 0.000000652 3 9 0.000000853 -0.000000053 0.000000326 4 8 -0.000001515 0.000000077 -0.000000593 5 1 -0.000001728 0.000000666 -0.000000318 6 7 -0.000002442 -0.000000327 -0.000001204 7 7 -0.000000906 -0.000000551 -0.000000638 8 7 -0.000001304 -0.000000752 -0.000000951 9 7 0.000000661 -0.000000264 0.000000095 10 7 0.000003711 -0.000000760 0.000001063 11 6 -0.000001702 -0.000000365 -0.000000855 12 6 -0.000002148 -0.000000549 -0.000001036 13 6 -0.000000694 -0.000000875 -0.000000648 14 6 -0.000000767 -0.000000077 -0.000000291 15 6 -0.000000538 0.000000698 0.000000154 16 6 -0.000001271 0.000001396 0.000000169 17 6 -0.000001116 0.000002119 0.000000637 18 6 -0.000000311 0.000002030 0.000000940 19 6 0.000000381 0.000001322 0.000000850 20 6 0.000000271 0.000000798 0.000000485 21 6 0.000000036 -0.000000169 -0.000000129 22 6 -0.000000055 -0.000000234 -0.000000133 23 6 -0.000000487 -0.000000392 -0.000000401 24 6 0.000000400 -0.000000372 0.000000025 25 6 0.000001120 -0.000000430 0.000000186 26 6 0.000000910 -0.000000594 0.000000077 27 6 0.000001576 -0.000000626 0.000000285 28 6 0.000002472 -0.000000641 0.000000620 29 6 0.000002653 -0.000000494 0.000000841 30 6 0.000001992 -0.000000418 0.000000574 31 6 0.000003117 -0.000000687 0.000000896 32 1 -0.000001654 -0.000000214 -0.000000770 33 1 -0.000002583 -0.000000645 -0.000001342 34 1 -0.000001932 0.000001418 -0.000000038 35 1 -0.000000228 0.000002651 0.000001252 36 1 0.000000686 -0.000000172 0.000000189 37 1 -0.000000838 -0.000000418 -0.000000536 38 1 0.000000242 -0.000000644 -0.000000238 39 1 0.000001415 -0.000000776 0.000000166 40 1 0.000003345 -0.000000438 0.000001097 41 1 0.000002150 -0.000000295 0.000000696 42 1 -0.000000004 -0.000001071 -0.000000554 43 1 -0.000000863 -0.000001375 -0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003711 RMS 0.000001150 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 0.000000017 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= -3.64D-12 DEPred=-6.23D-12 R= 5.84D-01 Trust test= 5.84D-01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.88934551D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08788 0.00000 0.00000 0.00003 0.00003 -3.08785 D80 0.05478 0.00000 0.00000 0.00003 0.00003 0.05481 D81 0.06412 0.00000 0.00000 0.00003 0.00003 0.06415 D82 -3.07641 0.00000 0.00000 0.00003 0.00003 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-2.913813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233565 5.343779 7.762169 2 9 0 -0.194405 7.364162 1.412213 3 9 0 2.991350 10.101033 4.849274 4 8 0 2.755381 5.899210 5.089570 5 1 0 1.812181 5.708053 5.018230 6 7 0 4.877957 6.224324 1.533475 7 7 0 4.822031 8.232273 2.564657 8 7 0 4.703350 7.230560 3.463966 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131161 9.169924 15.925979 11 6 0 4.927771 7.576509 1.427355 12 6 0 4.727050 6.045530 2.830289 13 6 0 4.437387 7.514113 4.849487 14 6 0 2.941731 7.292269 5.172580 15 6 0 2.057496 8.057057 4.146132 16 6 0 1.276719 7.346042 3.235936 17 6 0 0.554450 8.056578 2.294858 18 6 0 0.537357 9.448229 2.270979 19 6 0 1.343651 10.155241 3.146610 20 6 0 2.095436 9.442818 4.036930 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230944 7.104865 7.620927 23 6 0 1.795333 5.502574 9.373656 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083427 6.438394 12.146904 27 6 0 0.720714 6.909108 13.395003 28 6 0 0.549311 8.281625 13.593530 29 6 0 0.744336 9.176109 12.536718 30 6 0 1.106474 8.695385 11.293528 31 6 0 0.173855 8.771803 14.881152 32 1 0 5.052086 8.090970 0.489010 33 1 0 4.635057 5.108503 3.351013 34 1 0 1.258573 6.267413 3.203865 35 1 0 -0.148957 9.934305 1.583835 36 1 0 2.595195 8.894971 6.619388 37 1 0 1.646553 4.628499 9.985832 38 1 0 1.216381 5.374988 12.012077 39 1 0 0.571124 6.221923 14.214385 40 1 0 0.610989 10.236044 12.695245 41 1 0 1.258881 9.376324 10.469656 42 1 0 4.715616 8.544805 5.032927 43 1 0 5.023326 6.850327 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446622 4.551622 0.965017 0.000000 6 N 6.823841 5.200268 5.438996 4.154135 4.670014 7 N 6.485190 5.219807 3.473203 4.011160 4.631512 8 N 5.304180 5.311831 3.617960 2.865251 3.618372 9 N 2.598219 7.655191 4.714029 4.189964 4.253677 10 N 9.320896 14.625806 11.546014 11.681501 11.607762 11 C 7.236968 5.126598 4.672524 4.576508 5.108073 12 C 5.570760 5.288710 4.851398 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479173 17 C 6.330102 1.348810 4.079622 4.160378 3.809752 18 C 7.062351 2.369871 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694515 22 C 1.766743 6.670659 4.151783 2.852439 2.983367 23 C 1.677543 8.414817 6.560969 4.408220 4.360303 24 C 2.557208 8.556309 6.030203 4.879667 4.868673 25 C 3.983338 9.783443 7.036878 6.335879 6.299930 26 C 4.663357 10.850046 8.385135 7.272697 7.202950 27 C 6.038856 12.026295 9.400726 8.610457 8.532535 28 C 6.743324 12.238437 9.259363 9.102746 9.041786 29 C 6.300862 11.310128 8.062341 8.381073 8.348375 30 C 4.997409 10.055090 6.859812 7.001899 6.985811 31 C 8.165394 13.547302 10.504461 10.525737 10.456955 32 H 8.269822 5.376451 5.224834 5.589617 6.057153 33 H 5.028004 5.671918 5.465521 2.679735 3.332822 34 H 4.752035 2.554217 4.517358 2.435547 1.977696 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178262 3.367578 3.651475 37 H 2.408502 9.185855 7.625046 5.178570 5.086250 38 H 4.370052 10.876776 8.763091 7.110867 7.027077 39 H 6.720560 12.875805 10.421626 9.388150 9.293737 40 H 7.134581 11.670613 8.200220 9.014036 8.993450 41 H 4.953979 9.391386 5.925820 6.578386 6.593967 42 H 4.884251 6.213840 2.329950 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033017 16 C 4.138301 3.715543 3.436151 5.578207 12.897514 17 C 4.757054 4.279709 4.388905 6.619117 13.693687 18 C 5.456948 4.463545 4.867933 6.859408 13.674188 19 C 5.526809 4.016915 4.465652 6.151649 12.901869 20 C 4.936437 3.326759 3.467504 5.038745 12.098830 21 C 5.697708 4.544377 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273383 10.441007 9.440592 3.704971 4.818494 27 C 12.587591 11.656241 10.704681 4.844014 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119043 10.814824 10.088299 4.204654 3.500518 30 C 10.751227 9.498054 8.739867 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603864 14.047838 34 H 3.986477 4.119162 3.586334 5.784297 13.122809 35 H 6.247908 5.345059 5.864300 7.791813 14.362510 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658293 3.329761 7.685711 38 H 11.132368 10.508023 9.416597 4.059976 5.615696 39 H 13.392322 12.562956 11.561320 5.803264 3.480441 40 H 12.605000 11.152435 10.535505 4.841791 3.482103 41 H 10.143380 8.746079 8.096194 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484302 4.662788 4.679486 3.816355 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190648 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444782 10.011476 8.102994 7.267984 8.220781 27 C 12.703124 11.331799 9.338390 8.525723 9.415221 28 C 12.949283 11.760144 9.600234 8.809931 9.569660 29 C 11.978222 10.948849 8.688750 7.912517 8.566131 30 C 10.639341 9.578973 7.349562 6.542393 7.238590 31 C 14.318977 13.167667 10.972410 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281674 3.495586 3.790407 2.785532 2.174619 35 H 5.599720 6.360162 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519015 5.651596 6.784245 38 H 11.430550 9.852901 8.139621 7.309686 8.353087 39 H 13.576576 12.120250 10.213670 9.408488 10.341505 40 H 12.356096 11.481277 9.143640 8.407655 8.940230 41 H 9.922868 9.026755 6.719898 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494091 5.664220 6.081245 5.487403 4.281287 23 C 6.429536 7.627063 8.221844 7.786362 6.640498 24 C 6.543472 7.632158 7.996575 7.391340 6.289056 25 C 7.848115 8.849344 9.095734 8.427541 7.403944 26 C 8.959160 9.998057 10.338820 9.741045 8.707606 27 C 10.183648 11.160534 11.411602 10.768240 9.791990 28 C 10.425171 11.300914 11.382499 10.643287 9.750255 29 C 9.494057 10.304615 10.271431 9.460022 8.610632 30 C 8.171567 9.038189 9.071773 8.280080 7.361720 31 C 11.783894 12.612342 12.633533 11.873576 11.033579 32 H 4.727993 4.846751 5.039875 5.007648 4.812173 33 H 4.037110 5.143730 6.065546 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686816 37 H 7.285802 8.490906 9.164010 8.798385 7.666067 38 H 8.994962 10.102149 10.580235 10.072911 8.995718 39 H 11.058383 12.059906 12.371545 11.771297 10.783240 40 H 9.913317 10.626444 10.454253 9.577044 8.820386 41 H 7.513260 8.310552 8.230679 7.364843 6.487234 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272998 33 H 4.633324 5.291256 6.670199 7.267155 8.716175 34 H 3.878534 4.599702 6.240144 6.583234 7.950679 35 H 6.010101 7.079275 9.170704 8.914647 9.955221 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232937 5.433388 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425287 13.664634 13.857841 12.840619 11.518281 33 H 9.578643 10.929135 11.474806 10.773129 9.402137 34 H 8.946388 10.225475 10.606848 9.789131 8.447534 35 H 11.194579 12.223413 12.142969 11.015375 9.868595 36 H 6.234873 7.305223 7.293867 6.206409 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260656 9.410582 9.524247 8.513312 7.227981 43 H 7.753537 9.007561 9.373744 8.572758 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008646 3.572865 0.000000 35 H 13.351938 5.625600 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828155 37 H 6.580271 10.666582 7.292625 6.987964 10.097969 38 H 4.566925 12.444688 9.315170 8.853406 11.462973 39 H 2.665387 14.558786 11.651957 11.032053 13.184501 40 H 2.667073 13.164986 11.392958 10.308040 11.141454 41 H 4.583015 10.754247 8.960354 7.902977 9.013943 42 H 10.847426 4.578904 3.826683 4.525829 6.122992 43 H 10.749837 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530819 6.313310 4.946017 4.292149 0.000000 41 H 4.103901 4.788133 4.288538 4.944314 2.472272 42 H 2.671266 7.020532 8.426205 10.337880 8.855472 43 H 3.372047 6.051962 7.701635 9.822252 9.108618 41 42 43 41 H 0.000000 42 H 6.496035 0.000000 43 H 6.740277 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825592669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473675071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3232 1774. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001077 -0.000000265 -0.000000543 2 9 -0.000001818 0.000002707 0.000000669 3 9 0.000000906 0.000000030 0.000000368 4 8 -0.000001605 0.000000083 -0.000000570 5 1 -0.000001682 0.000000650 -0.000000350 6 7 -0.000002466 -0.000000370 -0.000001116 7 7 -0.000000966 -0.000000570 -0.000000676 8 7 -0.000001235 -0.000000674 -0.000000803 9 7 0.000000627 -0.000000291 0.000000131 10 7 0.000003687 -0.000000756 0.000001077 11 6 -0.000001665 -0.000000359 -0.000000835 12 6 -0.000002183 -0.000000583 -0.000001221 13 6 -0.000000662 -0.000000871 -0.000000744 14 6 -0.000000670 -0.000000045 -0.000000343 15 6 -0.000000574 0.000000716 0.000000151 16 6 -0.000001255 0.000001395 0.000000248 17 6 -0.000001131 0.000002011 0.000000583 18 6 -0.000000297 0.000002108 0.000000934 19 6 0.000000400 0.000001414 0.000000869 20 6 0.000000178 0.000000663 0.000000413 21 6 -0.000000005 -0.000000143 -0.000000024 22 6 -0.000000082 -0.000000200 -0.000000151 23 6 -0.000000501 -0.000000345 -0.000000376 24 6 0.000000440 -0.000000363 -0.000000056 25 6 0.000001110 -0.000000475 0.000000222 26 6 0.000000910 -0.000000591 0.000000039 27 6 0.000001567 -0.000000699 0.000000278 28 6 0.000002443 -0.000000599 0.000000675 29 6 0.000002677 -0.000000466 0.000000785 30 6 0.000002007 -0.000000397 0.000000588 31 6 0.000003152 -0.000000693 0.000000892 32 1 -0.000001662 -0.000000210 -0.000000757 33 1 -0.000002560 -0.000000632 -0.000001339 34 1 -0.000001914 0.000001420 -0.000000033 35 1 -0.000000221 0.000002633 0.000001262 36 1 0.000000698 -0.000000205 0.000000170 37 1 -0.000000828 -0.000000416 -0.000000548 38 1 0.000000224 -0.000000633 -0.000000231 39 1 0.000001406 -0.000000771 0.000000161 40 1 0.000003352 -0.000000438 0.000001101 41 1 0.000002160 -0.000000303 0.000000701 42 1 0.000000002 -0.000001094 -0.000000553 43 1 -0.000000889 -0.000001373 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000013 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= 1.68D-11 DEPred=-2.91D-12 R=-5.77D+00 Trust test=-5.77D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.60387040D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-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 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94531 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00000 -0.00000 2.24378 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00003 -0.00003 -3.08787 D80 0.05481 -0.00000 0.00000 -0.00002 -0.00002 0.05478 D81 0.06415 -0.00000 0.00000 -0.00003 -0.00003 0.06412 D82 -3.07638 -0.00000 0.00000 -0.00003 -0.00003 -3.07641 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-2.102536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233576 5.343779 7.762171 2 9 0 -0.194412 7.364150 1.412223 3 9 0 2.991347 10.101034 4.849272 4 8 0 2.755392 5.899211 5.089572 5 1 0 1.812192 5.708050 5.018232 6 7 0 4.877955 6.224330 1.533471 7 7 0 4.822024 8.232278 2.564652 8 7 0 4.703352 7.230566 3.463963 9 7 0 1.900428 7.716658 8.766761 10 7 0 -0.131172 9.169925 15.925975 11 6 0 4.927763 7.576514 1.427350 12 6 0 4.727055 6.045536 2.830286 13 6 0 4.437391 7.514118 4.849484 14 6 0 2.941737 7.292270 5.172581 15 6 0 2.057497 8.057054 4.146135 16 6 0 1.276719 7.346036 3.235942 17 6 0 0.554445 8.056569 2.294866 18 6 0 0.537347 9.448220 2.270985 19 6 0 1.343643 10.155235 3.146613 20 6 0 2.095432 9.442815 4.036932 21 6 0 2.587093 7.820919 6.500032 22 6 0 2.230951 7.104865 7.620928 23 6 0 1.795341 5.502574 9.373657 24 6 0 1.660193 6.847937 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083398 6.438392 12.146896 27 6 0 0.720682 6.909106 13.394994 28 6 0 0.549307 8.281626 13.593528 29 6 0 0.744361 9.176112 12.536723 30 6 0 1.106502 8.695388 11.293534 31 6 0 0.173847 8.771804 14.881149 32 1 0 5.052071 8.090975 0.489004 33 1 0 4.635069 5.108508 3.351011 34 1 0 1.258576 6.267407 3.203872 35 1 0 -0.148971 9.934293 1.583843 36 1 0 2.595200 8.894972 6.619389 37 1 0 1.646564 4.628499 9.985833 38 1 0 1.216329 5.374984 12.012064 39 1 0 0.571069 6.221920 14.214370 40 1 0 0.611035 10.236049 12.695255 41 1 0 1.258931 9.376328 10.469667 42 1 0 4.715618 8.544812 5.032923 43 1 0 5.023334 6.850335 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154135 4.670011 7 N 6.485191 5.219805 3.473200 4.011159 4.631508 8 N 5.304183 5.311832 3.617959 2.865251 3.618371 9 N 2.598219 7.655184 4.714030 4.189964 4.253676 10 N 9.320897 14.625793 11.546014 11.681501 11.607761 11 C 7.236968 5.126597 4.672522 4.576507 5.108069 12 C 5.570762 5.288712 4.851397 3.002206 3.660250 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354641 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479170 17 C 6.330097 1.348810 4.079622 4.160378 3.809749 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670654 4.151783 2.852438 2.983367 23 C 1.677543 8.414808 6.560969 4.408220 4.360302 24 C 2.557209 8.556300 6.030203 4.879667 4.868672 25 C 3.983338 9.783433 7.036879 6.335878 6.299929 26 C 4.663357 10.850024 8.385138 7.272696 7.202944 27 C 6.038857 12.026273 9.400728 8.610457 8.532530 28 C 6.743324 12.238425 9.259363 9.102745 9.041785 29 C 6.300863 11.310128 8.062340 8.381072 8.348378 30 C 4.997409 10.055092 6.859810 7.001899 6.985815 31 C 8.165395 13.547289 10.504461 10.525737 10.456954 32 H 8.269822 5.376448 5.224830 5.589615 6.057149 33 H 5.028007 5.671922 5.465521 2.679737 3.332823 34 H 4.752031 2.554217 4.517359 2.435547 1.977693 35 H 8.057362 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185845 7.625047 5.178569 5.086249 38 H 4.370052 10.876746 8.763095 7.110867 7.027068 39 H 6.720560 12.875776 10.421628 9.388149 9.293730 40 H 7.134582 11.670619 8.200217 9.014036 8.993456 41 H 4.953980 9.391398 5.925817 6.578386 6.593975 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905508 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521342 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033013 16 C 4.138301 3.715541 3.436152 5.578202 12.897506 17 C 4.757054 4.279707 4.388906 6.619111 13.693676 18 C 5.456947 4.463542 4.867933 6.859403 13.674177 19 C 5.526808 4.016912 4.465652 6.151645 12.901861 20 C 4.936436 3.326757 3.467504 5.038743 12.098826 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935657 6.809329 2.298158 7.752018 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265277 9.271428 8.354735 2.431134 5.370337 26 C 11.273389 10.441013 9.440601 3.704972 4.818494 27 C 12.587596 11.656247 10.704689 4.844015 3.498975 28 C 12.977466 11.827707 10.998586 5.044045 2.586975 29 C 12.119041 10.814821 10.088296 4.204653 3.500518 30 C 10.751224 9.498050 8.739864 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047843 34 H 3.986477 4.119161 3.586335 5.784292 13.122801 35 H 6.247908 5.345057 5.864301 7.791807 14.362497 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685713 38 H 11.132377 10.508034 9.416611 4.059978 5.615695 39 H 13.392329 12.562965 11.561331 5.803265 3.480441 40 H 12.604996 11.152428 10.535499 4.841790 3.482104 41 H 10.143374 8.746070 8.096186 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939042 43 H 4.000194 3.234112 2.078038 4.614614 11.875700 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709538 3.552691 2.554554 1.394135 17 C 4.484299 4.662789 4.679486 3.816354 2.384609 18 C 4.846725 5.426299 5.059619 4.341483 2.786105 19 C 4.738310 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190651 5.612030 4.708107 5.824181 24 C 8.969955 7.610524 5.671269 4.773333 5.745740 25 C 10.326186 9.035969 6.991595 6.140968 7.019844 26 C 11.444787 10.011483 8.103005 7.267985 8.220774 27 C 12.703128 11.331806 9.338400 8.525724 9.415214 28 C 12.949284 11.760147 9.600238 8.809931 9.569655 29 C 11.978219 10.948848 8.688747 7.912515 8.566130 30 C 10.639338 9.578971 7.349558 6.542392 7.238590 31 C 14.318978 13.167670 10.972414 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495588 3.790407 2.785532 2.174619 35 H 5.599717 6.360163 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651596 6.784241 38 H 11.430558 9.852913 8.139638 7.309689 8.353078 39 H 13.576583 12.120260 10.213683 9.408489 10.341497 40 H 12.356090 11.481273 9.143634 8.407653 8.940231 41 H 9.922860 9.026749 6.719888 5.935845 6.508860 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664216 6.081241 5.487401 4.281285 23 C 6.429530 7.627056 8.221838 7.786357 6.640496 24 C 6.543466 7.632150 7.996569 7.391336 6.289053 25 C 7.848108 8.849336 9.095726 8.427535 7.403941 26 C 8.959146 9.998039 10.338804 9.741035 8.707600 27 C 10.183635 11.160517 11.411586 10.768229 9.791984 28 C 10.425164 11.300904 11.382489 10.643280 9.750251 29 C 9.494056 10.304614 10.271430 9.460020 8.610631 30 C 8.171567 9.038190 9.071774 8.280080 7.361719 31 C 11.783886 12.612332 12.633523 11.873569 11.033575 32 H 4.727990 4.846747 5.039871 5.007643 4.812169 33 H 4.037113 5.143733 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285796 8.490899 9.164003 8.798381 7.666065 38 H 8.994944 10.102125 10.580212 10.072897 8.995711 39 H 11.058366 12.059884 12.371524 11.771283 10.783232 40 H 9.913320 10.626449 10.454258 9.577046 8.820386 41 H 7.513267 8.310562 8.230689 7.364849 6.487237 42 H 4.061063 5.005067 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157184 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670203 7.267159 8.716179 34 H 3.878533 4.599699 6.240138 6.583227 7.950672 35 H 6.010100 7.079271 9.170696 8.914640 9.955211 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870072 7.065288 43 H 2.813236 3.526822 5.232944 5.433394 6.755130 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840615 11.518277 33 H 9.578651 10.929143 11.474811 10.773129 9.402136 34 H 8.946374 10.225462 10.606841 9.789130 8.447535 35 H 11.194559 12.223393 12.142958 11.015373 9.868596 36 H 6.234875 7.305225 7.293866 6.206407 4.909551 37 H 2.874555 4.204855 5.250216 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260668 9.410594 9.524252 8.513309 7.227977 43 H 7.753553 9.007576 9.373751 8.572756 7.247287 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991973 5.008644 3.572870 0.000000 35 H 13.351926 5.625596 7.021262 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292629 6.987957 10.097962 38 H 4.566924 12.444695 9.315183 8.853386 11.462946 39 H 2.665387 14.558792 11.651968 11.032035 13.184475 40 H 2.667073 13.164980 11.392955 10.308044 11.141460 41 H 4.583015 10.754240 8.960349 7.902985 9.013955 42 H 10.847431 4.578904 3.826683 4.525830 6.122993 43 H 10.749843 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585784 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103896 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426224 10.337896 8.855463 43 H 3.372047 6.051968 7.701660 9.822273 9.108610 41 42 43 41 H 0.000000 42 H 6.496021 0.000000 43 H 6.740263 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827403187 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475485560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000024 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2329 1820. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1217 918. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001088 -0.000000218 -0.000000561 2 9 -0.000001812 0.000002706 0.000000657 3 9 0.000000845 -0.000000044 0.000000316 4 8 -0.000001537 0.000000073 -0.000000588 5 1 -0.000001715 0.000000663 -0.000000325 6 7 -0.000002449 -0.000000338 -0.000001183 7 7 -0.000000919 -0.000000559 -0.000000647 8 7 -0.000001290 -0.000000732 -0.000000910 9 7 0.000000655 -0.000000268 0.000000094 10 7 0.000003705 -0.000000759 0.000001068 11 6 -0.000001692 -0.000000359 -0.000000854 12 6 -0.000002154 -0.000000559 -0.000001080 13 6 -0.000000685 -0.000000875 -0.000000675 14 6 -0.000000742 -0.000000068 -0.000000282 15 6 -0.000000554 0.000000726 0.000000137 16 6 -0.000001272 0.000001401 0.000000188 17 6 -0.000001121 0.000002086 0.000000622 18 6 -0.000000308 0.000002046 0.000000934 19 6 0.000000388 0.000001340 0.000000860 20 6 0.000000274 0.000000771 0.000000490 21 6 0.000000030 -0.000000164 -0.000000116 22 6 -0.000000062 -0.000000225 -0.000000131 23 6 -0.000000493 -0.000000377 -0.000000385 24 6 0.000000407 -0.000000375 0.000000015 25 6 0.000001118 -0.000000440 0.000000195 26 6 0.000000909 -0.000000590 0.000000071 27 6 0.000001576 -0.000000650 0.000000280 28 6 0.000002465 -0.000000628 0.000000632 29 6 0.000002658 -0.000000488 0.000000822 30 6 0.000001994 -0.000000412 0.000000580 31 6 0.000003125 -0.000000687 0.000000897 32 1 -0.000001656 -0.000000213 -0.000000767 33 1 -0.000002578 -0.000000643 -0.000001341 34 1 -0.000001928 0.000001414 -0.000000040 35 1 -0.000000226 0.000002649 0.000001256 36 1 0.000000689 -0.000000180 0.000000183 37 1 -0.000000837 -0.000000421 -0.000000535 38 1 0.000000239 -0.000000644 -0.000000236 39 1 0.000001414 -0.000000775 0.000000166 40 1 0.000003346 -0.000000437 0.000001098 41 1 0.000002152 -0.000000297 0.000000697 42 1 -0.000000003 -0.000001076 -0.000000553 43 1 -0.000000868 -0.000001374 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000011 Search for a local minimum. Step number 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= -9.09D-12 DEPred=-2.10D-12 R= 4.33D+00 Trust test= 4.33D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.76671787D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 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1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 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0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24378 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08787 0.00000 0.00000 0.00002 0.00002 -3.08785 D80 0.05478 0.00000 0.00000 0.00002 0.00002 0.05480 D81 0.06412 0.00000 0.00000 0.00002 0.00002 0.06414 D82 -3.07641 0.00000 0.00000 0.00002 0.00002 -3.07639 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000013 0.000004 NO Predicted change in Energy=-1.356137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233567 5.343779 7.762170 2 9 0 -0.194407 7.364159 1.412215 3 9 0 2.991349 10.101033 4.849274 4 8 0 2.755384 5.899210 5.089570 5 1 0 1.812183 5.708052 5.018230 6 7 0 4.877957 6.224326 1.533474 7 7 0 4.822030 8.232274 2.564656 8 7 0 4.703350 7.230561 3.463966 9 7 0 1.900425 7.716658 8.766761 10 7 0 -0.131164 9.169924 15.925979 11 6 0 4.927769 7.576510 1.427354 12 6 0 4.727051 6.045532 2.830288 13 6 0 4.437387 7.514114 4.849486 14 6 0 2.941732 7.292269 5.172581 15 6 0 2.057496 8.057056 4.146132 16 6 0 1.276719 7.346041 3.235937 17 6 0 0.554449 8.056576 2.294860 18 6 0 0.537355 9.448227 2.270980 19 6 0 1.343650 10.155240 3.146610 20 6 0 2.095436 9.442817 4.036931 21 6 0 2.587088 7.820918 6.500031 22 6 0 2.230945 7.104865 7.620927 23 6 0 1.795335 5.502574 9.373656 24 6 0 1.660190 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083421 6.438394 12.146903 27 6 0 0.720707 6.909108 13.395001 28 6 0 0.549310 8.281625 13.593530 29 6 0 0.744341 9.176110 12.536719 30 6 0 1.106479 8.695386 11.293529 31 6 0 0.173853 8.771803 14.881151 32 1 0 5.052083 8.090971 0.489009 33 1 0 4.635059 5.108504 3.351012 34 1 0 1.258574 6.267412 3.203867 35 1 0 -0.148960 9.934303 1.583837 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646555 4.628499 9.985832 38 1 0 1.216370 5.374987 12.012075 39 1 0 0.571113 6.221922 14.214382 40 1 0 0.610998 10.236045 12.695247 41 1 0 1.258891 9.376325 10.469658 42 1 0 4.715617 8.544806 5.032926 43 1 0 5.023327 6.850329 5.481707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092173 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154135 4.670014 7 N 6.485190 5.219806 3.473202 4.011160 4.631511 8 N 5.304181 5.311832 3.617960 2.865251 3.618372 9 N 2.598219 7.655189 4.714029 4.189964 4.253677 10 N 9.320897 14.625803 11.546014 11.681501 11.607762 11 C 7.236968 5.126598 4.672524 4.576508 5.108072 12 C 5.570760 5.288711 4.851397 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479172 17 C 6.330101 1.348810 4.079622 4.160378 3.809751 18 C 7.062350 2.369872 3.618818 5.045753 4.812637 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694515 22 C 1.766743 6.670658 4.151783 2.852439 2.983367 23 C 1.677543 8.414815 6.560969 4.408220 4.360303 24 C 2.557208 8.556307 6.030203 4.879667 4.868673 25 C 3.983338 9.783441 7.036878 6.335878 6.299930 26 C 4.663357 10.850042 8.385136 7.272696 7.202948 27 C 6.038856 12.026291 9.400726 8.610457 8.532534 28 C 6.743324 12.238435 9.259363 9.102746 9.041786 29 C 6.300863 11.310128 8.062341 8.381073 8.348376 30 C 4.997409 10.055091 6.859811 7.001899 6.985811 31 C 8.165395 13.547299 10.504461 10.525737 10.456955 32 H 8.269822 5.376450 5.224833 5.589616 6.057152 33 H 5.028004 5.671919 5.465521 2.679736 3.332822 34 H 4.752035 2.554217 4.517358 2.435547 1.977696 35 H 8.057365 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185853 7.625046 5.178570 5.086250 38 H 4.370052 10.876770 8.763092 7.110867 7.027075 39 H 6.720560 12.875799 10.421626 9.388150 9.293736 40 H 7.134582 11.670614 8.200220 9.014036 8.993451 41 H 4.953979 9.391388 5.925820 6.578386 6.593969 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506866 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784113 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033016 16 C 4.138301 3.715542 3.436151 5.578206 12.897513 17 C 4.757054 4.279708 4.388905 6.619116 13.693685 18 C 5.456948 4.463544 4.867933 6.859407 13.674186 19 C 5.526809 4.016914 4.465652 6.151648 12.901867 20 C 4.936437 3.326759 3.467504 5.038745 12.098829 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455291 7.935655 6.809327 2.298158 7.752018 24 C 8.845346 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273384 10.441008 9.440594 3.704971 4.818494 27 C 12.587592 11.656242 10.704683 4.844014 3.498975 28 C 12.977465 11.827706 10.998584 5.044045 2.586975 29 C 12.119043 10.814824 10.088298 4.204654 3.500518 30 C 10.751226 9.498054 8.739866 2.823618 4.818354 31 C 14.379803 13.175458 12.379172 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047839 34 H 3.986477 4.119162 3.586334 5.784296 13.122807 35 H 6.247908 5.345058 5.864300 7.791812 14.362508 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658294 3.329761 7.685712 38 H 11.132370 10.508025 9.416600 4.059977 5.615696 39 H 13.392324 12.562958 11.561323 5.803264 3.480441 40 H 12.605000 11.152433 10.535504 4.841791 3.482103 41 H 10.143378 8.746078 8.096192 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939038 43 H 4.000195 3.234112 2.078038 4.614610 11.875694 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816355 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566056 2.556314 3.607070 23 C 8.789601 7.190648 5.612027 4.708107 5.824183 24 C 8.969954 7.610522 5.671266 4.773333 5.745742 25 C 10.326185 9.035967 6.991592 6.140968 7.019847 26 C 11.444783 10.011477 8.102996 7.267984 8.220779 27 C 12.703125 11.331801 9.338392 8.525723 9.415220 28 C 12.949283 11.760144 9.600235 8.809931 9.569659 29 C 11.978221 10.948849 8.688749 7.912516 8.566131 30 C 10.639341 9.578973 7.349561 6.542393 7.238590 31 C 14.318977 13.167667 10.972411 10.203260 10.922436 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281674 3.495587 3.790407 2.785532 2.174619 35 H 5.599719 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519016 5.651596 6.784244 38 H 11.430551 9.852903 8.139624 7.309687 8.353085 39 H 13.576577 12.120252 10.213672 9.408488 10.341504 40 H 12.356094 11.481277 9.143639 8.407655 8.940230 41 H 9.922866 9.026754 6.719896 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494091 5.664220 6.081244 5.487403 4.281287 23 C 6.429535 7.627062 8.221843 7.786361 6.640498 24 C 6.543471 7.632156 7.996574 7.391339 6.289055 25 C 7.848114 8.849343 9.095732 8.427539 7.403944 26 C 8.959157 9.998053 10.338817 9.741043 8.707605 27 C 10.183645 11.160531 11.411599 10.768238 9.791989 28 C 10.425170 11.300912 11.382497 10.643286 9.750254 29 C 9.494057 10.304615 10.271430 9.460021 8.610632 30 C 8.171567 9.038189 9.071773 8.280079 7.361719 31 C 11.783892 12.612340 12.633531 11.873574 11.033579 32 H 4.727992 4.846750 5.039874 5.007647 4.812172 33 H 4.037111 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686816 37 H 7.285801 8.490904 9.164008 8.798384 7.666067 38 H 8.994959 10.102144 10.580230 10.072908 8.995716 39 H 11.058380 12.059902 12.371541 11.771294 10.783238 40 H 9.913317 10.626445 10.454254 9.577044 8.820386 41 H 7.513261 8.310554 8.230681 7.364844 6.487235 42 H 4.061062 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272997 33 H 4.633325 5.291257 6.670200 7.267156 8.716176 34 H 3.878534 4.599702 6.240143 6.583232 7.950678 35 H 6.010101 7.079275 9.170702 8.914646 9.955219 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638570 3.393261 40 H 6.936748 6.178774 5.902658 4.610815 3.394535 41 H 4.465572 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065285 43 H 2.813235 3.526819 5.232939 5.433389 6.755125 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425288 13.664635 13.857841 12.840618 11.518280 33 H 9.578644 10.929137 11.474807 10.773129 9.402137 34 H 8.946385 10.225472 10.606847 9.789131 8.447534 35 H 11.194575 12.223409 12.142967 11.015374 9.868595 36 H 6.234874 7.305224 7.293867 6.206408 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260658 9.410585 9.524248 8.513312 7.227980 43 H 7.753540 9.007564 9.373746 8.572758 7.247290 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991979 5.008646 3.572866 0.000000 35 H 13.351936 5.625599 7.021260 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828154 37 H 6.580271 10.666582 7.292626 6.987962 10.097968 38 H 4.566925 12.444690 9.315173 8.853402 11.462968 39 H 2.665387 14.558787 11.651959 11.032049 13.184496 40 H 2.667073 13.164985 11.392957 10.308041 11.141455 41 H 4.583015 10.754246 8.960353 7.902978 9.013945 42 H 10.847427 4.578904 3.826683 4.525829 6.122992 43 H 10.749838 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585781 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530818 6.313310 4.946017 4.292149 0.000000 41 H 4.103900 4.788133 4.288538 4.944314 2.472272 42 H 2.671265 7.020532 8.426208 10.337883 8.855470 43 H 3.372047 6.051963 7.701640 9.822256 9.108616 41 42 43 41 H 0.000000 42 H 6.496032 0.000000 43 H 6.740274 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825951166 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474033562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2413 2019. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2143 1810. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001079 -0.000000262 -0.000000544 2 9 -0.000001812 0.000002712 0.000000673 3 9 0.000000901 0.000000022 0.000000364 4 8 -0.000001591 0.000000079 -0.000000574 5 1 -0.000001691 0.000000652 -0.000000347 6 7 -0.000002462 -0.000000368 -0.000001125 7 7 -0.000000959 -0.000000569 -0.000000669 8 7 -0.000001245 -0.000000685 -0.000000822 9 7 0.000000634 -0.000000290 0.000000123 10 7 0.000003690 -0.000000757 0.000001076 11 6 -0.000001670 -0.000000357 -0.000000839 12 6 -0.000002179 -0.000000578 -0.000001199 13 6 -0.000000665 -0.000000873 -0.000000738 14 6 -0.000000680 -0.000000043 -0.000000330 15 6 -0.000000570 0.000000705 0.000000149 16 6 -0.000001260 0.000001398 0.000000233 17 6 -0.000001132 0.000002028 0.000000586 18 6 -0.000000300 0.000002088 0.000000936 19 6 0.000000387 0.000001411 0.000000854 20 6 0.000000196 0.000000677 0.000000430 21 6 0.000000000 -0.000000151 -0.000000039 22 6 -0.000000080 -0.000000196 -0.000000141 23 6 -0.000000500 -0.000000351 -0.000000377 24 6 0.000000435 -0.000000365 -0.000000050 25 6 0.000001112 -0.000000470 0.000000218 26 6 0.000000910 -0.000000591 0.000000046 27 6 0.000001568 -0.000000686 0.000000279 28 6 0.000002446 -0.000000603 0.000000671 29 6 0.000002673 -0.000000472 0.000000795 30 6 0.000002004 -0.000000398 0.000000586 31 6 0.000003149 -0.000000695 0.000000885 32 1 -0.000001660 -0.000000210 -0.000000759 33 1 -0.000002563 -0.000000634 -0.000001340 34 1 -0.000001916 0.000001419 -0.000000033 35 1 -0.000000218 0.000002635 0.000001263 36 1 0.000000696 -0.000000198 0.000000172 37 1 -0.000000829 -0.000000415 -0.000000547 38 1 0.000000226 -0.000000635 -0.000000232 39 1 0.000001408 -0.000000771 0.000000161 40 1 0.000003351 -0.000000439 0.000001100 41 1 0.000002159 -0.000000302 0.000000700 42 1 0.000000002 -0.000001090 -0.000000552 43 1 -0.000000885 -0.000001373 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001150 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 0.000000009 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= 2.14D-11 DEPred=-1.36D-12 R=-1.58D+01 Trust test=-1.58D+01 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.19766283D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 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0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00002 -0.00002 -3.08787 D80 0.05480 -0.00000 0.00000 -0.00002 -0.00002 0.05479 D81 0.06414 -0.00000 0.00000 -0.00002 -0.00002 0.06413 D82 -3.07639 -0.00000 0.00000 -0.00002 -0.00002 -3.07640 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.291349D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233574 5.343779 7.762171 2 9 0 -0.194411 7.364151 1.412222 3 9 0 2.991347 10.101034 4.849272 4 8 0 2.755390 5.899210 5.089572 5 1 0 1.812191 5.708050 5.018231 6 7 0 4.877956 6.224329 1.533471 7 7 0 4.822025 8.232278 2.564653 8 7 0 4.703351 7.230565 3.463963 9 7 0 1.900427 7.716658 8.766761 10 7 0 -0.131170 9.169925 15.925976 11 6 0 4.927764 7.576513 1.427350 12 6 0 4.727054 6.045535 2.830287 13 6 0 4.437390 7.514118 4.849484 14 6 0 2.941736 7.292269 5.172581 15 6 0 2.057497 8.057054 4.146134 16 6 0 1.276719 7.346037 3.235941 17 6 0 0.554446 8.056570 2.294865 18 6 0 0.537349 9.448221 2.270984 19 6 0 1.343644 10.155236 3.146612 20 6 0 2.095433 9.442815 4.036932 21 6 0 2.587092 7.820919 6.500031 22 6 0 2.230950 7.104865 7.620928 23 6 0 1.795340 5.502574 9.373657 24 6 0 1.660192 6.847937 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083402 6.438393 12.146897 27 6 0 0.720686 6.909107 13.394995 28 6 0 0.549308 8.281626 13.593528 29 6 0 0.744358 9.176112 12.536722 30 6 0 1.106498 8.695387 11.293533 31 6 0 0.173849 8.771804 14.881149 32 1 0 5.052073 8.090975 0.489005 33 1 0 4.635067 5.108507 3.351011 34 1 0 1.258576 6.267408 3.203871 35 1 0 -0.148969 9.934294 1.583842 36 1 0 2.595199 8.894971 6.619388 37 1 0 1.646563 4.628499 9.985833 38 1 0 1.216336 5.374985 12.012066 39 1 0 0.571077 6.221920 14.214372 40 1 0 0.611029 10.236049 12.695254 41 1 0 1.258924 9.376327 10.469666 42 1 0 4.715618 8.544811 5.032924 43 1 0 5.023333 6.850334 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092169 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154135 4.670012 7 N 6.485191 5.219805 3.473200 4.011159 4.631509 8 N 5.304182 5.311832 3.617959 2.865251 3.618371 9 N 2.598219 7.655185 4.714029 4.189964 4.253677 10 N 9.320897 14.625795 11.546014 11.681501 11.607761 11 C 7.236968 5.126597 4.672522 4.576507 5.108070 12 C 5.570762 5.288712 4.851397 3.002206 3.660250 13 C 4.248637 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354641 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479171 17 C 6.330098 1.348810 4.079622 4.160378 3.809750 18 C 7.062348 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540631 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670655 4.151783 2.852438 2.983367 23 C 1.677543 8.414810 6.560969 4.408220 4.360302 24 C 2.557209 8.556301 6.030203 4.879667 4.868673 25 C 3.983338 9.783435 7.036878 6.335878 6.299929 26 C 4.663357 10.850028 8.385137 7.272696 7.202945 27 C 6.038856 12.026276 9.400728 8.610457 8.532531 28 C 6.743324 12.238427 9.259363 9.102745 9.041785 29 C 6.300863 11.310128 8.062340 8.381073 8.348378 30 C 4.997409 10.055092 6.859810 7.001899 6.985814 31 C 8.165395 13.547291 10.504461 10.525737 10.456954 32 H 8.269822 5.376448 5.224831 5.589615 6.057149 33 H 5.028007 5.671921 5.465521 2.679737 3.332823 34 H 4.752031 2.554217 4.517359 2.435547 1.977694 35 H 8.057362 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185847 7.625047 5.178569 5.086249 38 H 4.370052 10.876750 8.763094 7.110867 7.027069 39 H 6.720560 12.875780 10.421628 9.388149 9.293731 40 H 7.134582 11.670618 8.200217 9.014036 8.993455 41 H 4.953980 9.391396 5.925817 6.578386 6.593974 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905507 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312974 13 C 3.585191 2.425727 1.439029 4.671430 12.095541 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635810 12.033013 16 C 4.138301 3.715541 3.436152 5.578202 12.897508 17 C 4.757054 4.279707 4.388906 6.619112 13.693678 18 C 5.456947 4.463543 4.867933 6.859403 13.674179 19 C 5.526809 4.016912 4.465652 6.151646 12.901862 20 C 4.936436 3.326757 3.467504 5.038743 12.098827 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935656 6.809329 2.298158 7.752018 24 C 8.845346 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431134 5.370337 26 C 11.273388 10.441013 9.440599 3.704972 4.818494 27 C 12.587595 11.656246 10.704688 4.844015 3.498975 28 C 12.977466 11.827707 10.998586 5.044045 2.586975 29 C 12.119042 10.814821 10.088297 4.204653 3.500518 30 C 10.751225 9.498051 8.739864 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319626 33 H 2.146510 3.226647 2.126159 6.603866 14.047842 34 H 3.986477 4.119161 3.586335 5.784293 13.122802 35 H 6.247908 5.345057 5.864301 7.791808 14.362499 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658295 3.329761 7.685713 38 H 11.132376 10.508032 9.416609 4.059978 5.615695 39 H 13.392328 12.562964 11.561330 5.803265 3.480441 40 H 12.604997 11.152429 10.535500 4.841790 3.482104 41 H 10.143375 8.746072 8.096187 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939041 43 H 4.000194 3.234112 2.078038 4.614613 11.875699 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709538 3.552691 2.554554 1.394135 17 C 4.484300 4.662789 4.679486 3.816354 2.384609 18 C 4.846726 5.426299 5.059619 4.341483 2.786105 19 C 4.738311 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190650 5.612030 4.708107 5.824181 24 C 8.969955 7.610524 5.671269 4.773333 5.745740 25 C 10.326186 9.035969 6.991594 6.140968 7.019844 26 C 11.444786 10.011482 8.103003 7.267985 8.220775 27 C 12.703128 11.331805 9.338398 8.525724 9.415215 28 C 12.949283 11.760146 9.600237 8.809931 9.569656 29 C 11.978219 10.948848 8.688748 7.912516 8.566130 30 C 10.639338 9.578971 7.349559 6.542392 7.238590 31 C 14.318978 13.167669 10.972414 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495588 3.790407 2.785532 2.174619 35 H 5.599717 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651596 6.784242 38 H 11.430557 9.852911 8.139635 7.309688 8.353079 39 H 13.576582 12.120259 10.213681 9.408489 10.341498 40 H 12.356090 11.481274 9.143634 8.407653 8.940231 41 H 9.922861 9.026750 6.719889 5.935845 6.508859 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664217 6.081242 5.487401 4.281286 23 C 6.429531 7.627057 8.221838 7.786358 6.640496 24 C 6.543467 7.632152 7.996570 7.391336 6.289054 25 C 7.848109 8.849337 9.095727 8.427536 7.403942 26 C 8.959148 9.998042 10.338806 9.741036 8.707601 27 C 10.183637 11.160520 11.411588 10.768230 9.791985 28 C 10.425165 11.300906 11.382491 10.643281 9.750251 29 C 9.494056 10.304614 10.271430 9.460021 8.610631 30 C 8.171567 9.038190 9.071774 8.280080 7.361719 31 C 11.783887 12.612334 12.633524 11.873570 11.033576 32 H 4.727990 4.846748 5.039871 5.007644 4.812170 33 H 4.037113 5.143733 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285797 8.490900 9.164004 8.798382 7.666065 38 H 8.994946 10.102128 10.580215 10.072898 8.995712 39 H 11.058369 12.059887 12.371527 11.771285 10.783234 40 H 9.913320 10.626449 10.454257 9.577046 8.820386 41 H 7.513266 8.310561 8.230688 7.364848 6.487236 42 H 4.061063 5.005067 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291258 6.670202 7.267158 8.716179 34 H 3.878533 4.599699 6.240139 6.583228 7.950673 35 H 6.010100 7.079272 9.170698 8.914641 9.955213 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902659 4.610815 3.394535 41 H 4.465571 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865849 6.051875 5.870071 7.065288 43 H 2.813236 3.526821 5.232943 5.433393 6.755129 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840616 11.518277 33 H 9.578650 10.929142 11.474810 10.773129 9.402136 34 H 8.946376 10.225463 10.606842 9.789131 8.447535 35 H 11.194562 12.223396 12.142959 11.015374 9.868596 36 H 6.234875 7.305224 7.293867 6.206407 4.909551 37 H 2.874555 4.204855 5.250216 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260667 9.410592 9.524251 8.513309 7.227977 43 H 7.753551 9.007574 9.373750 8.572756 7.247288 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991974 5.008644 3.572869 0.000000 35 H 13.351928 5.625596 7.021261 4.248734 0.000000 36 H 8.610157 6.653138 5.401913 4.511808 5.828154 37 H 6.580272 10.666582 7.292628 6.987958 10.097963 38 H 4.566924 12.444694 9.315182 8.853389 11.462950 39 H 2.665387 14.558791 11.651966 11.032037 13.184479 40 H 2.667073 13.164981 11.392955 10.308044 11.141460 41 H 4.583015 10.754241 8.960350 7.902984 9.013953 42 H 10.847430 4.578904 3.826683 4.525830 6.122992 43 H 10.749842 5.144614 2.779309 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585783 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103897 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426221 10.337893 8.855464 43 H 3.372047 6.051967 7.701656 9.822270 9.108611 41 42 43 41 H 0.000000 42 H 6.496023 0.000000 43 H 6.740265 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827134835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475217213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000016 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1762 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2794 1285. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 3 cycles NFock= 3 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 -0.000001059 -0.000000244 -0.000000671 2 9 -0.000001809 0.000002717 0.000000673 3 9 0.000000825 -0.000000083 0.000000286 4 8 -0.000001519 0.000000070 -0.000000583 5 1 -0.000001733 0.000000668 -0.000000323 6 7 -0.000002452 -0.000000339 -0.000001171 7 7 -0.000000927 -0.000000552 -0.000000665 8 7 -0.000001280 -0.000000711 -0.000000892 9 7 0.000000638 -0.000000135 0.000000124 10 7 0.000003709 -0.000000766 0.000001049 11 6 -0.000001687 -0.000000356 -0.000000839 12 6 -0.000002161 -0.000000580 -0.000001112 13 6 -0.000000685 -0.000000879 -0.000000698 14 6 -0.000000682 -0.000000120 -0.000000390 15 6 -0.000000606 0.000000898 0.000000095 16 6 -0.000001294 0.000001345 0.000000192 17 6 -0.000001096 0.000002180 0.000000606 18 6 -0.000000149 0.000002362 0.000001091 19 6 0.000000384 0.000000600 0.000000882 20 6 0.000000150 0.000001092 0.000000354 21 6 0.000000067 -0.000000103 -0.000000205 22 6 -0.000000086 -0.000000329 -0.000000091 23 6 -0.000000517 -0.000000382 -0.000000292 24 6 0.000000391 -0.000000454 0.000000116 25 6 0.000001112 -0.000000429 0.000000208 26 6 0.000000917 -0.000000588 0.000000057 27 6 0.000001591 -0.000000722 0.000000269 28 6 0.000002473 -0.000000634 0.000000600 29 6 0.000002664 -0.000000447 0.000000767 30 6 0.000001995 -0.000000425 0.000000568 31 6 0.000003094 -0.000000642 0.000001016 32 1 -0.000001655 -0.000000214 -0.000000762 33 1 -0.000002577 -0.000000645 -0.000001337 34 1 -0.000001924 0.000001401 -0.000000039 35 1 -0.000000221 0.000002611 0.000001272 36 1 0.000000686 -0.000000115 0.000000192 37 1 -0.000000845 -0.000000457 -0.000000514 38 1 0.000000247 -0.000000647 -0.000000234 39 1 0.000001420 -0.000000775 0.000000181 40 1 0.000003333 -0.000000429 0.000001105 41 1 0.000002142 -0.000000293 0.000000693 42 1 -0.000000006 -0.000001064 -0.000000546 43 1 -0.000000866 -0.000001386 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003709 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000059 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 Trust test= 0.00D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.94659788D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65185 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 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0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75916 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93117 D25 0.83856 -0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08116 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 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0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 0.00000 0.00000 -0.00000 -0.00000 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08787 0.00000 0.00000 0.00005 0.00005 -3.08782 D80 0.05479 0.00000 0.00000 0.00005 0.00005 0.05484 D81 0.06413 0.00000 0.00000 0.00005 0.00005 0.06418 D82 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-0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-9.765516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233555 5.343778 7.762168 2 9 0 -0.194401 7.364177 1.412205 3 9 0 2.991358 10.101032 4.849276 4 8 0 2.755371 5.899210 5.089568 5 1 0 1.812170 5.708056 5.018228 6 7 0 4.877955 6.224319 1.533476 7 7 0 4.822038 8.232266 2.564661 8 7 0 4.703349 7.230553 3.463969 9 7 0 1.900421 7.716657 8.766761 10 7 0 -0.131155 9.169923 15.925983 11 6 0 4.927777 7.576503 1.427358 12 6 0 4.727044 6.045524 2.830290 13 6 0 4.437384 7.514106 4.849489 14 6 0 2.941727 7.292268 5.172580 15 6 0 2.057497 8.057060 4.146130 16 6 0 1.276719 7.346049 3.235932 17 6 0 0.554455 8.056589 2.294853 18 6 0 0.537368 9.448240 2.270974 19 6 0 1.343663 10.155247 3.146608 20 6 0 2.095444 9.442821 4.036930 21 6 0 2.587082 7.820917 6.500030 22 6 0 2.230938 7.104864 7.620926 23 6 0 1.795325 5.502574 9.373655 24 6 0 1.660185 6.847936 9.749143 25 6 0 1.278785 7.323852 11.084020 26 6 0 1.083460 6.438396 12.146913 27 6 0 0.720749 6.909110 13.395012 28 6 0 0.549314 8.281624 13.593532 29 6 0 0.744304 9.176106 12.536711 30 6 0 1.106441 8.695382 11.293521 31 6 0 0.173860 8.771802 14.881154 32 1 0 5.052097 8.090964 0.489014 33 1 0 4.635044 5.108496 3.351013 34 1 0 1.258569 6.267421 3.203861 35 1 0 -0.148943 9.934320 1.583830 36 1 0 2.595194 8.894970 6.619388 37 1 0 1.646541 4.628499 9.985831 38 1 0 1.216441 5.374993 12.012093 39 1 0 0.571186 6.221927 14.214401 40 1 0 0.610932 10.236039 12.695232 41 1 0 1.258821 9.376319 10.469642 42 1 0 4.715618 8.544797 5.032931 43 1 0 5.023319 6.850317 5.481710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092179 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799905 4.446625 4.551622 0.965017 0.000000 6 N 6.823841 5.200267 5.438996 4.154136 4.670017 7 N 6.485190 5.219808 3.473203 4.011161 4.631515 8 N 5.304179 5.311830 3.617960 2.865251 3.618374 9 N 2.598219 7.655195 4.714030 4.189965 4.253676 10 N 9.320896 14.625815 11.546016 11.681502 11.607762 11 C 7.236968 5.126599 4.672525 4.576509 5.108077 12 C 5.570759 5.288708 4.851397 3.002205 3.660252 13 C 4.248633 5.769821 2.963643 2.344076 3.190930 14 C 3.317240 4.897029 2.827746 1.407917 1.951781 15 C 4.524226 3.609083 2.354641 2.456302 2.517650 16 C 5.040976 2.343182 3.623920 2.777719 2.479175 17 C 6.330106 1.348810 4.079622 4.160378 3.809754 18 C 7.062355 2.369871 3.618818 5.045753 4.812640 19 C 6.726479 3.628204 2.370003 4.886907 4.847676 20 C 5.540634 4.056271 1.376884 3.755094 3.871906 21 C 2.802533 5.816462 2.843827 2.389704 2.694514 22 C 1.766743 6.670662 4.151784 2.852439 2.983366 23 C 1.677544 8.414824 6.560970 4.408221 4.360304 24 C 2.557209 8.556316 6.030204 4.879668 4.868673 25 C 3.983338 9.783451 7.036879 6.335879 6.299930 26 C 4.663357 10.850067 8.385135 7.272698 7.202955 27 C 6.038856 12.026315 9.400726 8.610459 8.532540 28 C 6.743324 12.238446 9.259365 9.102746 9.041786 29 C 6.300862 11.310123 8.062345 8.381072 8.348370 30 C 4.997408 10.055083 6.859815 7.001899 6.985805 31 C 8.165394 13.547311 10.504463 10.525738 10.456955 32 H 8.269823 5.376453 5.224835 5.589618 6.057157 33 H 5.028002 5.671915 5.465520 2.679734 3.332821 34 H 4.752039 2.554217 4.517358 2.435547 1.977699 35 H 8.057371 2.576268 4.533478 6.083367 5.788123 36 H 3.748025 6.102453 2.178263 3.367579 3.651473 37 H 2.408503 9.185862 7.625048 5.178572 5.086251 38 H 4.370052 10.876808 8.763089 7.110869 7.027088 39 H 6.720561 12.875834 10.421625 9.388152 9.293745 40 H 7.134581 11.670598 8.200225 9.014036 8.993441 41 H 4.953979 9.391365 5.925826 6.578385 6.593956 42 H 4.884249 6.213840 2.329950 3.293160 4.059226 43 H 3.905500 6.636982 3.885356 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506864 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671427 12.095536 14 C 4.258235 3.349688 2.454887 3.765974 11.340364 15 C 4.259094 3.189738 2.854643 4.635815 12.033021 16 C 4.138301 3.715544 3.436150 5.578210 12.897520 17 C 4.757054 4.279710 4.388904 6.619121 13.693694 18 C 5.456947 4.463546 4.867933 6.859412 13.674196 19 C 5.526808 4.016915 4.465650 6.151652 12.901875 20 C 4.936437 3.326761 3.467504 5.038747 12.098834 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696201 5.792293 4.838275 1.340324 8.877945 23 C 8.455290 7.935655 6.809325 2.298159 7.752017 24 C 8.845345 7.970600 6.993615 1.333216 6.837680 25 C 10.265275 9.271426 8.354730 2.431135 5.370336 26 C 11.273379 10.441001 9.440584 3.704971 4.818495 27 C 12.587587 11.656236 10.704674 4.844014 3.498975 28 C 12.977464 11.827705 10.998582 5.044046 2.586975 29 C 12.119046 10.814829 10.088303 4.204654 3.500518 30 C 10.751230 9.498060 8.739872 2.823619 4.818354 31 C 14.379802 13.175457 12.379170 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865340 16.319627 33 H 2.146510 3.226648 2.126159 6.603862 14.047837 34 H 3.986477 4.119163 3.586333 5.784299 13.122814 35 H 6.247908 5.345060 5.864300 7.791817 14.362519 36 H 6.181414 4.673203 4.143823 2.546044 9.701612 37 H 9.188633 8.839948 7.658292 3.329761 7.685710 38 H 11.132360 10.508011 9.416584 4.059975 5.615696 39 H 13.392316 12.562948 11.561310 5.803264 3.480441 40 H 12.605006 11.152444 10.535513 4.841792 3.482103 41 H 10.143386 8.746090 8.096205 2.462911 5.634384 42 H 4.202042 2.490252 2.046712 4.748961 11.939035 43 H 4.000195 3.234111 2.078038 4.614607 11.875689 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982607 3.592241 2.540349 1.555754 0.000000 16 C 4.080964 3.709536 3.552691 2.554555 1.394135 17 C 4.484303 4.662786 4.679486 3.816355 2.384609 18 C 4.846729 5.426297 5.059619 4.341483 2.786106 19 C 4.738313 5.332649 4.409823 3.854221 2.431253 20 C 4.279617 4.463511 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498406 1.472198 2.424267 22 C 6.771682 5.504811 3.566055 2.556314 3.607072 23 C 8.789600 7.190646 5.612024 4.708107 5.824187 24 C 8.969954 7.610520 5.671263 4.773333 5.745746 25 C 10.326185 9.035965 6.991589 6.140968 7.019851 26 C 11.444777 10.011470 8.102984 7.267983 8.220788 27 C 12.703120 11.331793 9.338381 8.525723 9.415228 28 C 12.949283 11.760142 9.600232 8.809932 9.569663 29 C 11.978226 10.948852 8.688755 7.912518 8.566130 30 C 10.639346 9.578977 7.349568 6.542394 7.238588 31 C 14.318977 13.167665 10.972409 10.203261 10.922440 32 H 1.077318 3.125869 4.441213 5.198785 4.726867 33 H 3.142801 1.075935 2.841031 3.309726 3.996247 34 H 4.281675 3.495585 3.790406 2.785532 2.174619 35 H 5.599721 6.360161 6.128324 5.423265 3.867540 36 H 5.842643 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918284 6.519013 5.651597 6.784248 38 H 11.430541 9.852890 8.139605 7.309684 8.353097 39 H 13.576569 12.120242 10.213657 9.408487 10.341514 40 H 12.356103 11.481284 9.143650 8.407657 8.940226 41 H 9.922876 9.026763 6.719912 5.935849 6.508850 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786665 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811414 2.398478 1.384451 0.000000 20 C 2.389218 2.707603 2.355044 1.365795 0.000000 21 C 3.549210 4.676604 4.973371 4.270904 2.989840 22 C 4.494094 5.664224 6.081248 5.487405 4.281288 23 C 6.429542 7.627070 8.221850 7.786365 6.640501 24 C 6.543477 7.632164 7.996581 7.391344 6.289059 25 C 7.848120 8.849351 9.095741 8.427545 7.403947 26 C 8.959173 9.998074 10.338837 9.741056 8.707612 27 C 10.183660 11.160551 11.411618 10.768251 9.791996 28 C 10.425176 11.300921 11.382506 10.643292 9.750258 29 C 9.494054 10.304611 10.271428 9.460020 8.610632 30 C 8.171563 9.038184 9.071769 8.280077 7.361719 31 C 11.783899 12.612350 12.633541 11.873582 11.033583 32 H 4.727995 4.846753 5.039877 5.007648 4.812174 33 H 4.037107 5.143727 6.065543 6.028653 5.070151 34 H 1.079258 2.126780 3.392348 3.889178 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900619 2.686816 37 H 7.285807 8.490912 9.164016 8.798389 7.666070 38 H 8.994982 10.102174 10.580259 10.072926 8.995726 39 H 11.058400 12.059929 12.371568 11.771311 10.783248 40 H 9.913308 10.626433 10.454243 9.577038 8.820383 41 H 7.513247 8.310535 8.230663 7.364832 6.487229 42 H 4.061062 5.005066 5.089439 4.185909 2.943429 43 H 4.396167 5.619777 6.097687 5.469472 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792878 3.598273 2.551316 1.467603 0.000000 26 C 6.004959 4.716508 3.012221 2.499927 1.397114 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250744 2.783363 29 C 6.455531 5.537604 4.960283 3.745630 2.413882 30 C 5.092597 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502425 7.732755 9.810360 9.939828 11.272998 33 H 4.633324 5.291255 6.670197 7.267153 8.716173 34 H 3.878535 4.599705 6.240149 6.583238 7.950683 35 H 6.010102 7.079279 9.170711 8.914654 9.955228 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819436 3.473712 1.077452 2.232064 2.933631 38 H 6.184176 4.827422 2.704207 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936751 6.178775 5.902657 4.610815 3.394535 41 H 4.465576 3.770901 4.061394 2.659498 2.142540 42 H 2.684594 3.865845 6.051869 5.870065 7.065281 43 H 2.813235 3.526816 5.232933 5.433384 6.755119 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424151 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425284 13.664631 13.857842 12.840623 11.518285 33 H 9.578635 10.929129 11.474804 10.773131 9.402140 34 H 8.946401 10.225487 10.606853 9.789127 8.447529 35 H 11.194598 12.223432 12.142978 11.015370 9.868589 36 H 6.234872 7.305222 7.293867 6.206411 4.909556 37 H 2.874555 4.204854 5.250213 5.291667 4.305961 38 H 1.080133 2.124075 3.375576 3.866083 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864509 3.385328 2.139530 1.079662 42 H 8.260644 9.410572 9.524245 8.513319 7.227989 43 H 7.753522 9.007548 9.373740 8.572764 7.247299 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894423 4.154526 0.000000 34 H 11.991985 5.008648 3.572862 0.000000 35 H 13.351947 5.625602 7.021257 4.248734 0.000000 36 H 8.610158 6.653141 5.401912 4.511808 5.828155 37 H 6.580269 10.666584 7.292624 6.987969 10.097976 38 H 4.566925 12.444681 9.315158 8.853426 11.463001 39 H 2.665387 14.558781 11.651948 11.032070 13.184528 40 H 2.667073 13.164993 11.392963 10.308031 11.141441 41 H 4.583015 10.754255 8.960361 7.902963 9.013924 42 H 10.847424 4.578904 3.826683 4.525829 6.122991 43 H 10.749833 5.144614 2.779311 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585777 2.201812 0.000000 39 H 8.302168 4.645020 2.446184 0.000000 40 H 6.530823 6.313307 4.946017 4.292149 0.000000 41 H 4.103906 4.788130 4.288538 4.944315 2.472273 42 H 2.671266 7.020530 8.426185 10.337864 8.855485 43 H 3.372048 6.051959 7.701610 9.822232 9.108632 41 42 43 41 H 0.000000 42 H 6.496052 0.000000 43 H 6.740296 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0823698839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0471781259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000049 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1764 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3370 2669. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001094 -0.000000258 -0.000000433 2 9 -0.000001821 0.000002699 0.000000670 3 9 0.000001011 0.000000127 0.000000470 4 8 -0.000001641 0.000000121 -0.000000563 5 1 -0.000001655 0.000000641 -0.000000367 6 7 -0.000002466 -0.000000393 -0.000001102 7 7 -0.000000988 -0.000000583 -0.000000666 8 7 -0.000001207 -0.000000658 -0.000000777 9 7 0.000000626 -0.000000414 0.000000143 10 7 0.000003680 -0.000000752 0.000001095 11 6 -0.000001656 -0.000000358 -0.000000842 12 6 -0.000002201 -0.000000570 -0.000001254 13 6 -0.000000663 -0.000000873 -0.000000756 14 6 -0.000000688 -0.000000026 -0.000000348 15 6 -0.000000527 0.000000553 0.000000220 16 6 -0.000001242 0.000001444 0.000000238 17 6 -0.000001130 0.000001935 0.000000602 18 6 -0.000000401 0.000001896 0.000000835 19 6 0.000000406 0.000001960 0.000000848 20 6 0.000000139 0.000000370 0.000000410 21 6 -0.000000056 -0.000000177 0.000000138 22 6 -0.000000075 -0.000000109 -0.000000204 23 6 -0.000000495 -0.000000327 -0.000000442 24 6 0.000000473 -0.000000287 -0.000000197 25 6 0.000001112 -0.000000505 0.000000232 26 6 0.000000913 -0.000000585 0.000000018 27 6 0.000001553 -0.000000657 0.000000296 28 6 0.000002433 -0.000000601 0.000000695 29 6 0.000002673 -0.000000481 0.000000816 30 6 0.000002011 -0.000000392 0.000000596 31 6 0.000003184 -0.000000724 0.000000810 32 1 -0.000001664 -0.000000206 -0.000000758 33 1 -0.000002550 -0.000000621 -0.000001342 34 1 -0.000001911 0.000001436 -0.000000023 35 1 -0.000000226 0.000002644 0.000001247 36 1 0.000000703 -0.000000260 0.000000157 37 1 -0.000000810 -0.000000381 -0.000000576 38 1 0.000000212 -0.000000626 -0.000000231 39 1 0.000001401 -0.000000766 0.000000150 40 1 0.000003361 -0.000000449 0.000001100 41 1 0.000002168 -0.000000309 0.000000707 42 1 0.000000008 -0.000001110 -0.000000558 43 1 -0.000000902 -0.000001365 -0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003680 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000052 Search for a local minimum. Step number 206 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -8.64D-12 DEPred=-9.77D-12 R= 8.85D-01 Trust test= 8.85D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.70090015D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65185 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03512 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01403 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08078 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13754 D5 -2.84921 0.00000 0.00000 0.00001 0.00001 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 -0.00000 0.00000 0.00001 0.00001 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75916 -0.00000 0.00000 -0.00001 -0.00001 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93117 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08116 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10490 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02666 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20632 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 -0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08782 -0.00000 0.00000 -0.00006 -0.00006 -3.08788 D80 0.05484 -0.00000 0.00000 -0.00006 -0.00006 0.05478 D81 0.06418 -0.00000 0.00000 -0.00006 -0.00006 0.06412 D82 -3.07635 -0.00000 0.00000 -0.00006 -0.00006 -3.07641 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.191754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233577 5.343780 7.762171 2 9 0 -0.194413 7.364148 1.412226 3 9 0 2.991347 10.101034 4.849272 4 8 0 2.755394 5.899211 5.089573 5 1 0 1.812195 5.708050 5.018232 6 7 0 4.877954 6.224330 1.533470 7 7 0 4.822022 8.232279 2.564650 8 7 0 4.703352 7.230567 3.463962 9 7 0 1.900429 7.716658 8.766761 10 7 0 -0.131174 9.169925 15.925975 11 6 0 4.927760 7.576514 1.427348 12 6 0 4.727056 6.045536 2.830285 13 6 0 4.437392 7.514119 4.849483 14 6 0 2.941739 7.292270 5.172581 15 6 0 2.057497 8.057054 4.146136 16 6 0 1.276719 7.346035 3.235944 17 6 0 0.554445 8.056568 2.294868 18 6 0 0.537346 9.448219 2.270987 19 6 0 1.343642 10.155234 3.146613 20 6 0 2.095432 9.442815 4.036932 21 6 0 2.587094 7.820919 6.500032 22 6 0 2.230952 7.104865 7.620928 23 6 0 1.795342 5.502574 9.373657 24 6 0 1.660193 6.847937 9.749143 25 6 0 1.278788 7.323852 11.084018 26 6 0 1.083394 6.438392 12.146895 27 6 0 0.720678 6.909106 13.394993 28 6 0 0.549306 8.281626 13.593527 29 6 0 0.744364 9.176112 12.536723 30 6 0 1.106505 8.695388 11.293534 31 6 0 0.173846 8.771804 14.881148 32 1 0 5.052067 8.090975 0.489003 33 1 0 4.635071 5.108508 3.351011 34 1 0 1.258577 6.267406 3.203874 35 1 0 -0.148973 9.934291 1.583845 36 1 0 2.595202 8.894972 6.619389 37 1 0 1.646565 4.628499 9.985833 38 1 0 1.216322 5.374984 12.012063 39 1 0 0.571062 6.221920 14.214368 40 1 0 0.611040 10.236050 12.695256 41 1 0 1.258937 9.376328 10.469668 42 1 0 4.715620 8.544812 5.032922 43 1 0 5.023336 6.850336 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092166 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446618 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154134 4.670010 7 N 6.485191 5.219804 3.473199 4.011158 4.631507 8 N 5.304183 5.311833 3.617959 2.865250 3.618370 9 N 2.598219 7.655182 4.714030 4.189964 4.253677 10 N 9.320897 14.625790 11.546014 11.681500 11.607761 11 C 7.236968 5.126596 4.672521 4.576506 5.108067 12 C 5.570763 5.288713 4.851397 3.002206 3.660249 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479169 17 C 6.330096 1.348810 4.079622 4.160377 3.809748 18 C 7.062346 2.369872 3.618818 5.045753 4.812635 19 C 6.726474 3.628205 2.370003 4.886908 4.847674 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670652 4.151784 2.852438 2.983367 23 C 1.677543 8.414806 6.560970 4.408219 4.360302 24 C 2.557209 8.556297 6.030204 4.879666 4.868672 25 C 3.983338 9.783430 7.036879 6.335878 6.299929 26 C 4.663357 10.850020 8.385138 7.272696 7.202943 27 C 6.038857 12.026269 9.400728 8.610456 8.532530 28 C 6.743324 12.238422 9.259364 9.102745 9.041785 29 C 6.300863 11.310126 8.062340 8.381072 8.348379 30 C 4.997409 10.055090 6.859810 7.001899 6.985815 31 C 8.165395 13.547286 10.504461 10.525737 10.456954 32 H 8.269822 5.376446 5.224830 5.589614 6.057146 33 H 5.028008 5.671923 5.465522 2.679738 3.332823 34 H 4.752029 2.554217 4.517359 2.435547 1.977692 35 H 8.057360 2.576267 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408502 9.185843 7.625047 5.178569 5.086249 38 H 4.370053 10.876740 8.763096 7.110867 7.027067 39 H 6.720561 12.875771 10.421629 9.388149 9.293729 40 H 7.134582 11.670618 8.200217 9.014036 8.993456 41 H 4.953980 9.391398 5.925817 6.578386 6.593976 42 H 4.884255 6.213841 2.329950 3.293160 4.059226 43 H 3.905509 6.636982 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017669 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204864 1.344026 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349684 2.454887 3.765974 11.340364 15 C 4.259093 3.189733 2.854644 4.635809 12.033012 16 C 4.138301 3.715540 3.436152 5.578200 12.897504 17 C 4.757054 4.279705 4.388906 6.619110 13.693674 18 C 5.456947 4.463541 4.867933 6.859401 13.674175 19 C 5.526808 4.016910 4.465652 6.151644 12.901860 20 C 4.936436 3.326756 3.467504 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455292 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273389 10.441015 9.440602 3.704972 4.818495 27 C 12.587596 11.656248 10.704691 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119041 10.814821 10.088297 4.204653 3.500519 30 C 10.751224 9.498050 8.739864 2.823617 4.818354 31 C 14.379804 13.175460 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319627 33 H 2.146510 3.226647 2.126159 6.603868 14.047844 34 H 3.986477 4.119160 3.586335 5.784290 13.122799 35 H 6.247908 5.345055 5.864301 7.791805 14.362494 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685714 38 H 11.132378 10.508035 9.416613 4.059978 5.615695 39 H 13.392330 12.562967 11.561333 5.803265 3.480441 40 H 12.604996 11.152427 10.535499 4.841790 3.482104 41 H 10.143373 8.746070 8.096185 2.462907 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000194 3.234113 2.078038 4.614615 11.875702 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198132 1.546153 0.000000 15 C 3.982603 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709539 3.552691 2.554554 1.394135 17 C 4.484298 4.662789 4.679486 3.816354 2.384609 18 C 4.846724 5.426300 5.059619 4.341483 2.786105 19 C 4.738309 5.332651 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504813 3.566059 2.556314 3.607067 23 C 8.789601 7.190651 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991596 6.140968 7.019843 26 C 11.444787 10.011485 8.103007 7.267985 8.220772 27 C 12.703129 11.331807 9.338402 8.525724 9.415213 28 C 12.949284 11.760147 9.600239 8.809931 9.569654 29 C 11.978219 10.948848 8.688748 7.912515 8.566129 30 C 10.639338 9.578971 7.349559 6.542392 7.238589 31 C 14.318978 13.167670 10.972416 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198781 4.726861 33 H 3.142801 1.075935 2.841031 3.309729 3.996252 34 H 4.281672 3.495589 3.790407 2.785532 2.174619 35 H 5.599716 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918287 6.519019 5.651596 6.784240 38 H 11.430559 9.852915 8.139640 7.309689 8.353076 39 H 13.576584 12.120261 10.213685 9.408489 10.341495 40 H 12.356089 11.481273 9.143634 8.407653 8.940230 41 H 9.922860 9.026749 6.719888 5.935845 6.508860 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384451 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270903 2.989839 22 C 4.494086 5.664215 6.081240 5.487400 4.281285 23 C 6.429529 7.627054 8.221836 7.786356 6.640495 24 C 6.543464 7.632148 7.996567 7.391334 6.289053 25 C 7.848106 8.849334 9.095724 8.427534 7.403940 26 C 8.959143 9.998036 10.338801 9.741033 8.707599 27 C 10.183632 11.160514 11.411583 10.768227 9.791983 28 C 10.425162 11.300902 11.382487 10.643279 9.750250 29 C 9.494055 10.304613 10.271428 9.460020 8.610631 30 C 8.171566 9.038189 9.071773 8.280079 7.361719 31 C 11.783884 12.612330 12.633520 11.873567 11.033574 32 H 4.727988 4.846745 5.039869 5.007642 4.812168 33 H 4.037115 5.143735 6.065549 6.028659 5.070155 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285794 8.490897 9.164001 8.798380 7.666064 38 H 8.994941 10.102121 10.580209 10.072894 8.995710 39 H 11.058363 12.059880 12.371520 11.771280 10.783231 40 H 9.913319 10.626449 10.454257 9.577046 8.820386 41 H 7.513267 8.310562 8.230689 7.364849 6.487237 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092594 4.157184 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633327 5.291259 6.670204 7.267160 8.716180 34 H 3.878533 4.599697 6.240136 6.583225 7.950670 35 H 6.010100 7.079270 9.170695 8.914637 9.955209 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827425 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051877 5.870073 7.065290 43 H 2.813236 3.526823 5.232945 5.433395 6.755132 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425291 13.664638 13.857841 12.840615 11.518276 33 H 9.578653 10.929145 11.474811 10.773129 9.402137 34 H 8.946371 10.225459 10.606839 9.789129 8.447533 35 H 11.194555 12.223389 12.142955 11.015372 9.868595 36 H 6.234876 7.305225 7.293867 6.206407 4.909551 37 H 2.874555 4.204855 5.250217 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260671 9.410596 9.524253 8.513310 7.227977 43 H 7.753556 9.007579 9.373753 8.572757 7.247288 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991971 5.008643 3.572871 0.000000 35 H 13.351923 5.625594 7.021263 4.248733 0.000000 36 H 8.610157 6.653137 5.401913 4.511807 5.828154 37 H 6.580273 10.666582 7.292629 6.987955 10.097960 38 H 4.566924 12.444696 9.315185 8.853383 11.462942 39 H 2.665387 14.558792 11.651970 11.032032 13.184471 40 H 2.667073 13.164979 11.392955 10.308043 11.141460 41 H 4.583015 10.754239 8.960349 7.902984 9.013955 42 H 10.847432 4.578905 3.826682 4.525830 6.122993 43 H 10.749845 5.144615 2.779309 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530815 6.313312 4.946017 4.292149 0.000000 41 H 4.103896 4.788135 4.288538 4.944314 2.472272 42 H 2.671266 7.020536 8.426227 10.337898 8.855463 43 H 3.372047 6.051969 7.701664 9.822276 9.108610 41 42 43 41 H 0.000000 42 H 6.496021 0.000000 43 H 6.740263 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828022645 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476105006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2673 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2902 961. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001103 -0.000000196 -0.000000546 2 9 -0.000001817 0.000002693 0.000000628 3 9 0.000000788 -0.000000083 0.000000271 4 8 -0.000001514 0.000000051 -0.000000599 5 1 -0.000001728 0.000000665 -0.000000310 6 7 -0.000002443 -0.000000313 -0.000001222 7 7 -0.000000888 -0.000000559 -0.000000627 8 7 -0.000001326 -0.000000766 -0.000000964 9 7 0.000000666 -0.000000310 0.000000078 10 7 0.000003716 -0.000000764 0.000001050 11 6 -0.000001709 -0.000000360 -0.000000872 12 6 -0.000002132 -0.000000540 -0.000000993 13 6 -0.000000683 -0.000000870 -0.000000641 14 6 -0.000000792 -0.000000053 -0.000000179 15 6 -0.000000522 0.000000695 0.000000141 16 6 -0.000001270 0.000001404 0.000000179 17 6 -0.000001146 0.000002073 0.000000632 18 6 -0.000000377 0.000001919 0.000000862 19 6 0.000000392 0.000001586 0.000000863 20 6 0.000000406 0.000000720 0.000000603 21 6 0.000000040 -0.000000188 -0.000000165 22 6 -0.000000043 -0.000000215 -0.000000116 23 6 -0.000000474 -0.000000380 -0.000000419 24 6 0.000000401 -0.000000345 0.000000023 25 6 0.000001123 -0.000000425 0.000000173 26 6 0.000000909 -0.000000589 0.000000083 27 6 0.000001586 -0.000000663 0.000000269 28 6 0.000002479 -0.000000642 0.000000604 29 6 0.000002660 -0.000000485 0.000000810 30 6 0.000001990 -0.000000427 0.000000571 31 6 0.000003095 -0.000000665 0.000000956 32 1 -0.000001654 -0.000000213 -0.000000773 33 1 -0.000002588 -0.000000652 -0.000001342 34 1 -0.000001937 0.000001413 -0.000000050 35 1 -0.000000231 0.000002676 0.000001249 36 1 0.000000685 -0.000000193 0.000000185 37 1 -0.000000844 -0.000000413 -0.000000537 38 1 0.000000243 -0.000000644 -0.000000236 39 1 0.000001414 -0.000000779 0.000000173 40 1 0.000003342 -0.000000430 0.000001101 41 1 0.000002147 -0.000000296 0.000000700 42 1 -0.000000003 -0.000001070 -0.000000556 43 1 -0.000000859 -0.000001369 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003716 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000028 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= 2.00D-11 DEPred=-1.19D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-7.74608449D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75916 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10490 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08788 0.00000 0.00000 0.00004 0.00004 -3.08784 D80 0.05478 0.00000 0.00000 0.00004 0.00004 0.05482 D81 0.06412 0.00000 0.00000 0.00004 0.00004 0.06416 D82 -3.07641 0.00000 0.00000 0.00004 0.00004 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000024 0.000004 NO Predicted change in Energy=-4.602393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233562 5.343779 7.762169 2 9 0 -0.194404 7.364166 1.412210 3 9 0 2.991352 10.101033 4.849275 4 8 0 2.755378 5.899210 5.089570 5 1 0 1.812178 5.708054 5.018229 6 7 0 4.877957 6.224322 1.533476 7 7 0 4.822033 8.232271 2.564658 8 7 0 4.703349 7.230558 3.463967 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131159 9.169923 15.925981 11 6 0 4.927773 7.576507 1.427356 12 6 0 4.727049 6.045528 2.830290 13 6 0 4.437385 7.514111 4.849488 14 6 0 2.941730 7.292268 5.172580 15 6 0 2.057496 8.057057 4.146131 16 6 0 1.276719 7.346044 3.235934 17 6 0 0.554452 8.056581 2.294857 18 6 0 0.537360 9.448232 2.270977 19 6 0 1.343655 10.155243 3.146609 20 6 0 2.095438 9.442819 4.036930 21 6 0 2.587085 7.820918 6.500030 22 6 0 2.230942 7.104865 7.620927 23 6 0 1.795331 5.502574 9.373655 24 6 0 1.660188 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083436 6.438395 12.146906 27 6 0 0.720723 6.909108 13.395005 28 6 0 0.549312 8.281625 13.593531 29 6 0 0.744327 9.176108 12.536716 30 6 0 1.106465 8.695384 11.293526 31 6 0 0.173856 8.771802 14.881153 32 1 0 5.052089 8.090968 0.489011 33 1 0 4.635054 5.108501 3.351013 34 1 0 1.258572 6.267415 3.203864 35 1 0 -0.148953 9.934309 1.583833 36 1 0 2.595195 8.894971 6.619388 37 1 0 1.646550 4.628500 9.985831 38 1 0 1.216397 5.374990 12.012081 39 1 0 0.571141 6.221924 14.214389 40 1 0 0.610973 10.236043 12.695242 41 1 0 1.258865 9.376323 10.469652 42 1 0 4.715617 8.544803 5.032928 43 1 0 5.023324 6.850325 5.481709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092176 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446622 4.551622 0.965017 0.000000 6 N 6.823840 5.200268 5.438997 4.154135 4.670015 7 N 6.485189 5.219807 3.473203 4.011161 4.631512 8 N 5.304180 5.311831 3.617961 2.865251 3.618373 9 N 2.598219 7.655192 4.714028 4.189964 4.253677 10 N 9.320896 14.625809 11.546014 11.681501 11.607762 11 C 7.236968 5.126598 4.672525 4.576509 5.108074 12 C 5.570759 5.288710 4.851398 3.002205 3.660251 13 C 4.248634 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040973 2.343182 3.623920 2.777719 2.479173 17 C 6.330103 1.348810 4.079622 4.160378 3.809752 18 C 7.062352 2.369872 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843826 2.389704 2.694515 22 C 1.766743 6.670660 4.151782 2.852438 2.983367 23 C 1.677543 8.414819 6.560968 4.408220 4.360304 24 C 2.557208 8.556311 6.030202 4.879667 4.868674 25 C 3.983337 9.783446 7.036878 6.335878 6.299931 26 C 4.663357 10.850052 8.385135 7.272696 7.202951 27 C 6.038856 12.026301 9.400725 8.610457 8.532537 28 C 6.743324 12.238440 9.259363 9.102746 9.041786 29 C 6.300862 11.310128 8.062342 8.381072 8.348374 30 C 4.997409 10.055089 6.859812 7.001899 6.985810 31 C 8.165394 13.547305 10.504461 10.525737 10.456956 32 H 8.269822 5.376451 5.224835 5.589617 6.057154 33 H 5.028003 5.671917 5.465521 2.679735 3.332821 34 H 4.752037 2.554217 4.517358 2.435547 1.977697 35 H 8.057368 2.576268 4.533478 6.083367 5.788121 36 H 3.748025 6.102453 2.178262 3.367578 3.651474 37 H 2.408502 9.185857 7.625046 5.178570 5.086251 38 H 4.370052 10.876785 8.763089 7.110867 7.027080 39 H 6.720560 12.875813 10.421625 9.388150 9.293740 40 H 7.134581 11.670609 8.200221 9.014036 8.993448 41 H 4.953979 9.391380 5.925821 6.578385 6.593965 42 H 4.884250 6.213840 2.329950 3.293160 4.059226 43 H 3.905502 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017666 0.000000 10 N 15.521340 14.280695 13.506864 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784112 14.312971 13 C 3.585191 2.425727 1.439029 4.671427 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189737 2.854643 4.635813 12.033019 16 C 4.138301 3.715543 3.436151 5.578208 12.897516 17 C 4.757054 4.279709 4.388905 6.619118 13.693689 18 C 5.456948 4.463545 4.867933 6.859409 13.674191 19 C 5.526810 4.016915 4.465652 6.151650 12.901871 20 C 4.936437 3.326760 3.467504 5.038746 12.098832 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838275 1.340324 8.877945 23 C 8.455290 7.935654 6.809325 2.298158 7.752018 24 C 8.845345 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271426 8.354731 2.431135 5.370336 26 C 11.273381 10.441005 9.440589 3.704971 4.818495 27 C 12.587589 11.656239 10.704679 4.844014 3.498975 28 C 12.977464 11.827705 10.998582 5.044045 2.586975 29 C 12.119044 10.814826 10.088300 4.204654 3.500518 30 C 10.751227 9.498056 8.739868 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603863 14.047837 34 H 3.986477 4.119162 3.586334 5.784298 13.122811 35 H 6.247908 5.345059 5.864300 7.791814 14.362514 36 H 6.181413 4.673202 4.143822 2.546044 9.701612 37 H 9.188632 8.839948 7.658292 3.329761 7.685711 38 H 11.132365 10.508019 9.416593 4.059976 5.615696 39 H 13.392320 12.562954 11.561317 5.803264 3.480441 40 H 12.605002 11.152437 10.535507 4.841792 3.482103 41 H 10.143382 8.746082 8.096197 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748962 11.939037 43 H 4.000195 3.234112 2.078038 4.614608 11.875691 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982607 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484302 4.662787 4.679486 3.816354 2.384609 18 C 4.846729 5.426298 5.059619 4.341483 2.786106 19 C 4.738314 5.332651 4.409824 3.854222 2.431254 20 C 4.279617 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498406 1.472198 2.424266 22 C 6.771681 5.504811 3.566055 2.556314 3.607071 23 C 8.789600 7.190647 5.612025 4.708107 5.824184 24 C 8.969954 7.610521 5.671264 4.773333 5.745744 25 C 10.326184 9.035965 6.991590 6.140968 7.019848 26 C 11.444780 10.011473 8.102991 7.267983 8.220783 27 C 12.703122 11.331797 9.338387 8.525723 9.415223 28 C 12.949283 11.760143 9.600233 8.809931 9.569661 29 C 11.978223 10.948849 8.688751 7.912517 8.566131 30 C 10.639342 9.578974 7.349563 6.542393 7.238590 31 C 14.318977 13.167666 10.972410 10.203260 10.922438 32 H 1.077318 3.125869 4.441213 5.198784 4.726866 33 H 3.142801 1.075935 2.841031 3.309727 3.996248 34 H 4.281674 3.495586 3.790407 2.785532 2.174619 35 H 5.599720 6.360162 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519014 5.651596 6.784245 38 H 11.430547 9.852897 8.139616 7.309685 8.353089 39 H 13.576574 12.120247 10.213666 9.408487 10.341508 40 H 12.356098 11.481279 9.143643 8.407656 8.940229 41 H 9.922870 9.026757 6.719902 5.935848 6.508855 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973371 4.270905 2.989840 22 C 4.494092 5.664221 6.081246 5.487404 4.281287 23 C 6.429538 7.627065 8.221846 7.786363 6.640499 24 C 6.543473 7.632159 7.996577 7.391341 6.289056 25 C 7.848116 8.849346 9.095736 8.427542 7.403945 26 C 8.959163 9.998061 10.338825 9.741049 8.707607 27 C 10.183652 11.160539 11.411607 10.768243 9.791991 28 C 10.425173 11.300916 11.382501 10.643289 9.750256 29 C 9.494057 10.304614 10.271430 9.460022 8.610633 30 C 8.171566 9.038188 9.071772 8.280079 7.361719 31 C 11.783896 12.612345 12.633536 11.873578 11.033581 32 H 4.727993 4.846752 5.039876 5.007649 4.812174 33 H 4.037109 5.143730 6.065545 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686816 37 H 7.285803 8.490908 9.164011 8.798386 7.666068 38 H 8.994968 10.102156 10.580241 10.072915 8.995720 39 H 11.058388 12.059913 12.371552 11.771301 10.783242 40 H 9.913315 10.626442 10.454251 9.577042 8.820386 41 H 7.513257 8.310547 8.230675 7.364840 6.487233 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272997 33 H 4.633324 5.291255 6.670198 7.267154 8.716174 34 H 3.878535 4.599703 6.240146 6.583235 7.950680 35 H 6.010102 7.079276 9.170706 8.914649 9.955223 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184178 4.827422 2.704206 2.736313 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865846 6.051870 5.870066 7.065283 43 H 2.813235 3.526817 5.232936 5.433386 6.755122 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425286 13.664633 13.857842 12.840620 11.518282 33 H 9.578640 10.929133 11.474805 10.773129 9.402137 34 H 8.946391 10.225479 10.606850 9.789130 8.447533 35 H 11.194584 12.223419 12.142972 11.015374 9.868594 36 H 6.234873 7.305223 7.293867 6.206409 4.909554 37 H 2.874554 4.204854 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260652 9.410579 9.524246 8.513314 7.227983 43 H 7.753532 9.007557 9.373743 8.572759 7.247293 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991983 5.008646 3.572865 0.000000 35 H 13.351942 5.625601 7.021259 4.248734 0.000000 36 H 8.610157 6.653140 5.401912 4.511808 5.828155 37 H 6.580270 10.666582 7.292624 6.987965 10.097971 38 H 4.566925 12.444686 9.315166 8.853411 11.462981 39 H 2.665387 14.558785 11.651954 11.032058 13.184509 40 H 2.667073 13.164988 11.392959 10.308038 11.141451 41 H 4.583015 10.754250 8.960356 7.902974 9.013938 42 H 10.847426 4.578904 3.826683 4.525829 6.122991 43 H 10.749835 5.144614 2.779311 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201810 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530820 6.313309 4.946017 4.292149 0.000000 41 H 4.103902 4.788132 4.288538 4.944315 2.472272 42 H 2.671266 7.020531 8.426199 10.337875 8.855475 43 H 3.372047 6.051961 7.701627 9.822246 9.108621 41 42 43 41 H 0.000000 42 H 6.496039 0.000000 43 H 6.740282 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825259983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473342389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000035 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3170 985. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001070 -0.000000292 -0.000000563 2 9 -0.000001800 0.000002728 0.000000698 3 9 0.000000898 0.000000026 0.000000355 4 8 -0.000001602 0.000000064 -0.000000573 5 1 -0.000001690 0.000000651 -0.000000353 6 7 -0.000002468 -0.000000378 -0.000001094 7 7 -0.000000973 -0.000000563 -0.000000684 8 7 -0.000001228 -0.000000668 -0.000000783 9 7 0.000000633 -0.000000264 0.000000114 10 7 0.000003682 -0.000000751 0.000001092 11 6 -0.000001663 -0.000000358 -0.000000829 12 6 -0.000002187 -0.000000594 -0.000001258 13 6 -0.000000660 -0.000000873 -0.000000769 14 6 -0.000000644 -0.000000017 -0.000000345 15 6 -0.000000598 0.000000720 0.000000126 16 6 -0.000001261 0.000001401 0.000000250 17 6 -0.000001136 0.000002023 0.000000561 18 6 -0.000000270 0.000002137 0.000000967 19 6 0.000000369 0.000001312 0.000000837 20 6 0.000000180 0.000000704 0.000000424 21 6 -0.000000002 -0.000000142 -0.000000049 22 6 -0.000000095 -0.000000186 -0.000000128 23 6 -0.000000507 -0.000000347 -0.000000349 24 6 0.000000434 -0.000000397 -0.000000043 25 6 0.000001110 -0.000000479 0.000000229 26 6 0.000000904 -0.000000591 0.000000053 27 6 0.000001560 -0.000000669 0.000000281 28 6 0.000002433 -0.000000582 0.000000705 29 6 0.000002673 -0.000000488 0.000000814 30 6 0.000002006 -0.000000381 0.000000600 31 6 0.000003177 -0.000000722 0.000000816 32 1 -0.000001662 -0.000000209 -0.000000755 33 1 -0.000002556 -0.000000630 -0.000001339 34 1 -0.000001909 0.000001416 -0.000000030 35 1 -0.000000208 0.000002626 0.000001275 36 1 0.000000697 -0.000000188 0.000000171 37 1 -0.000000827 -0.000000421 -0.000000544 38 1 0.000000224 -0.000000637 -0.000000233 39 1 0.000001406 -0.000000770 0.000000154 40 1 0.000003356 -0.000000443 0.000001098 41 1 0.000002164 -0.000000301 0.000000695 42 1 0.000000001 -0.000001089 -0.000000550 43 1 -0.000000889 -0.000001375 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001150 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 0.000000018 Search for a local minimum. Step number 208 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -1.86D-11 DEPred=-4.60D-12 R= 4.05D+00 Trust test= 4.05D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.14203642D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 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-3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00004 -0.00004 -3.08788 D80 0.05482 -0.00000 0.00000 -0.00003 -0.00003 0.05478 D81 0.06416 -0.00000 0.00000 -0.00004 -0.00004 0.06412 D82 -3.07637 -0.00000 0.00000 -0.00004 -0.00004 -3.07641 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.159424D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233577 5.343779 7.762171 2 9 0 -0.194412 7.364148 1.412225 3 9 0 2.991347 10.101034 4.849272 4 8 0 2.755393 5.899211 5.089572 5 1 0 1.812194 5.708050 5.018232 6 7 0 4.877955 6.224330 1.533470 7 7 0 4.822023 8.232279 2.564651 8 7 0 4.703352 7.230567 3.463962 9 7 0 1.900428 7.716658 8.766761 10 7 0 -0.131173 9.169926 15.925975 11 6 0 4.927761 7.576515 1.427349 12 6 0 4.727056 6.045536 2.830286 13 6 0 4.437392 7.514119 4.849483 14 6 0 2.941738 7.292270 5.172581 15 6 0 2.057497 8.057054 4.146135 16 6 0 1.276719 7.346035 3.235943 17 6 0 0.554445 8.056568 2.294867 18 6 0 0.537347 9.448219 2.270986 19 6 0 1.343642 10.155234 3.146613 20 6 0 2.095432 9.442815 4.036932 21 6 0 2.587093 7.820919 6.500032 22 6 0 2.230951 7.104865 7.620928 23 6 0 1.795341 5.502574 9.373657 24 6 0 1.660193 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083395 6.438392 12.146896 27 6 0 0.720679 6.909106 13.394993 28 6 0 0.549307 8.281626 13.593527 29 6 0 0.744364 9.176112 12.536723 30 6 0 1.106504 8.695388 11.293534 31 6 0 0.173847 8.771805 14.881148 32 1 0 5.052069 8.090976 0.489004 33 1 0 4.635070 5.108508 3.351011 34 1 0 1.258577 6.267406 3.203873 35 1 0 -0.148972 9.934292 1.583844 36 1 0 2.595201 8.894972 6.619389 37 1 0 1.646565 4.628499 9.985833 38 1 0 1.216324 5.374984 12.012063 39 1 0 0.571064 6.221920 14.214369 40 1 0 0.611039 10.236050 12.695256 41 1 0 1.258936 9.376328 10.469668 42 1 0 4.715619 8.544812 5.032923 43 1 0 5.023335 6.850335 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092168 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154134 4.670011 7 N 6.485191 5.219805 3.473199 4.011159 4.631508 8 N 5.304183 5.311833 3.617959 2.865251 3.618371 9 N 2.598219 7.655183 4.714030 4.189964 4.253676 10 N 9.320897 14.625791 11.546014 11.681501 11.607761 11 C 7.236968 5.126596 4.672521 4.576507 5.108069 12 C 5.570763 5.288713 4.851397 3.002206 3.660250 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040967 2.343182 3.623920 2.777719 2.479170 17 C 6.330096 1.348810 4.079622 4.160378 3.809749 18 C 7.062346 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670653 4.151784 2.852438 2.983367 23 C 1.677543 8.414807 6.560970 4.408220 4.360302 24 C 2.557209 8.556299 6.030204 4.879667 4.868672 25 C 3.983338 9.783432 7.036879 6.335878 6.299929 26 C 4.663357 10.850022 8.385138 7.272696 7.202943 27 C 6.038857 12.026271 9.400728 8.610457 8.532530 28 C 6.743324 12.238424 9.259364 9.102745 9.041785 29 C 6.300863 11.310127 8.062340 8.381072 8.348379 30 C 4.997409 10.055091 6.859810 7.001899 6.985815 31 C 8.165395 13.547288 10.504461 10.525737 10.456954 32 H 8.269822 5.376447 5.224830 5.589614 6.057148 33 H 5.028008 5.671922 5.465521 2.679738 3.332823 34 H 4.752030 2.554217 4.517359 2.435547 1.977693 35 H 8.057361 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408502 9.185844 7.625047 5.178569 5.086248 38 H 4.370053 10.876743 8.763095 7.110867 7.027067 39 H 6.720561 12.875773 10.421629 9.388149 9.293729 40 H 7.134582 11.670619 8.200217 9.014036 8.993456 41 H 4.953980 9.391399 5.925817 6.578386 6.593976 42 H 4.884255 6.213841 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280697 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033012 16 C 4.138301 3.715541 3.436152 5.578201 12.897505 17 C 4.757054 4.279706 4.388906 6.619111 13.693675 18 C 5.456947 4.463542 4.867934 6.859402 13.674176 19 C 5.526808 4.016911 4.465652 6.151645 12.901860 20 C 4.936436 3.326756 3.467504 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455292 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265278 9.271428 8.354735 2.431134 5.370337 26 C 11.273389 10.441014 9.440602 3.704972 4.818495 27 C 12.587596 11.656248 10.704690 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119041 10.814821 10.088296 4.204653 3.500519 30 C 10.751224 9.498050 8.739864 2.823617 4.818354 31 C 14.379804 13.175459 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047843 34 H 3.986477 4.119160 3.586335 5.784291 13.122800 35 H 6.247908 5.345056 5.864301 7.791806 14.362496 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685714 38 H 11.132378 10.508035 9.416612 4.059978 5.615695 39 H 13.392330 12.562966 11.561333 5.803265 3.480441 40 H 12.604996 11.152427 10.535499 4.841790 3.482104 41 H 10.143373 8.746070 8.096185 2.462907 5.634384 42 H 4.202042 2.490254 2.046712 4.748967 11.939043 43 H 4.000194 3.234112 2.078038 4.614615 11.875701 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709539 3.552692 2.554554 1.394135 17 C 4.484299 4.662789 4.679486 3.816354 2.384609 18 C 4.846725 5.426300 5.059619 4.341483 2.786105 19 C 4.738310 5.332651 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504813 3.566059 2.556314 3.607067 23 C 8.789601 7.190651 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991596 6.140968 7.019843 26 C 11.444787 10.011484 8.103006 7.267985 8.220773 27 C 12.703129 11.331807 9.338401 8.525724 9.415213 28 C 12.949284 11.760147 9.600239 8.809931 9.569655 29 C 11.978219 10.948848 8.688747 7.912515 8.566130 30 C 10.639337 9.578971 7.349558 6.542392 7.238589 31 C 14.318978 13.167670 10.972415 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198781 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495589 3.790407 2.785532 2.174619 35 H 5.599717 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918287 6.519019 5.651596 6.784241 38 H 11.430559 9.852914 8.139639 7.309689 8.353077 39 H 13.576583 12.120261 10.213685 9.408489 10.341496 40 H 12.356089 11.481273 9.143633 8.407653 8.940231 41 H 9.922860 9.026749 6.719887 5.935845 6.508860 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494087 5.664216 6.081241 5.487401 4.281285 23 C 6.429530 7.627055 8.221837 7.786357 6.640496 24 C 6.543465 7.632150 7.996568 7.391335 6.289053 25 C 7.848107 8.849335 9.095725 8.427534 7.403941 26 C 8.959145 9.998037 10.338802 9.741033 8.707599 27 C 10.183633 11.160515 11.411584 10.768228 9.791983 28 C 10.425163 11.300903 11.382488 10.643279 9.750250 29 C 9.494056 10.304614 10.271429 9.460020 8.610631 30 C 8.171567 9.038190 9.071774 8.280079 7.361719 31 C 11.783885 12.612331 12.633521 11.873568 11.033575 32 H 4.727989 4.846747 5.039870 5.007643 4.812169 33 H 4.037114 5.143734 6.065549 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686817 37 H 7.285795 8.490898 9.164002 8.798381 7.666064 38 H 8.994942 10.102123 10.580210 10.072895 8.995710 39 H 11.058364 12.059881 12.371522 11.771281 10.783232 40 H 9.913320 10.626449 10.454258 9.577046 8.820386 41 H 7.513267 8.310562 8.230690 7.364849 6.487237 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092594 4.157184 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670204 7.267159 8.716180 34 H 3.878533 4.599698 6.240137 6.583226 7.950671 35 H 6.010100 7.079271 9.170695 8.914638 9.955210 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870073 7.065289 43 H 2.813236 3.526822 5.232945 5.433395 6.755131 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425291 13.664638 13.857841 12.840615 11.518276 33 H 9.578652 10.929144 11.474811 10.773129 9.402136 34 H 8.946372 10.225460 10.606840 9.789130 8.447534 35 H 11.194557 12.223391 12.142956 11.015373 9.868596 36 H 6.234876 7.305225 7.293866 6.206407 4.909551 37 H 2.874555 4.204855 5.250217 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260670 9.410595 9.524252 8.513309 7.227976 43 H 7.753555 9.007578 9.373752 8.572756 7.247287 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991972 5.008643 3.572870 0.000000 35 H 13.351924 5.625595 7.021262 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292629 6.987956 10.097961 38 H 4.566924 12.444696 9.315185 8.853384 11.462944 39 H 2.665387 14.558792 11.651969 11.032033 13.184472 40 H 2.667073 13.164979 11.392955 10.308044 11.141460 41 H 4.583015 10.754239 8.960349 7.902985 9.013955 42 H 10.847431 4.578905 3.826683 4.525830 6.122993 43 H 10.749844 5.144615 2.779309 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585784 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530815 6.313312 4.946017 4.292149 0.000000 41 H 4.103896 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426226 10.337897 8.855462 43 H 3.372047 6.051968 7.701662 9.822275 9.108609 41 42 43 41 H 0.000000 42 H 6.496020 0.000000 43 H 6.740263 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827576363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475658733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3031. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2591 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1963 732. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 3 cycles NFock= 3 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 -0.000001120 -0.000000154 -0.000000470 2 9 -0.000001837 0.000002678 0.000000607 3 9 0.000000735 -0.000000104 0.000000240 4 8 -0.000001592 0.000000057 -0.000000593 5 1 -0.000001653 0.000000677 -0.000000324 6 7 -0.000002445 -0.000000335 -0.000001195 7 7 -0.000000900 -0.000000558 -0.000000670 8 7 -0.000001308 -0.000000739 -0.000000926 9 7 0.000000683 -0.000000411 0.000000032 10 7 0.000003691 -0.000000736 0.000001128 11 6 -0.000001693 -0.000000340 -0.000000836 12 6 -0.000002151 -0.000000579 -0.000001053 13 6 -0.000000680 -0.000000844 -0.000000623 14 6 -0.000000854 -0.000000061 -0.000000124 15 6 -0.000000521 0.000000714 0.000000141 16 6 -0.000001221 0.000001441 0.000000225 17 6 -0.000001172 0.000001901 0.000000626 18 6 -0.000000503 0.000001711 0.000000723 19 6 0.000000495 0.000002184 0.000000953 20 6 0.000000539 0.000000432 0.000000746 21 6 -0.000000014 -0.000000219 0.000000008 22 6 -0.000000006 -0.000000109 -0.000000247 23 6 -0.000000461 -0.000000379 -0.000000494 24 6 0.000000410 -0.000000280 -0.000000016 25 6 0.000001125 -0.000000445 0.000000173 26 6 0.000000915 -0.000000589 0.000000086 27 6 0.000001575 -0.000000544 0.000000307 28 6 0.000002446 -0.000000599 0.000000708 29 6 0.000002631 -0.000000552 0.000000897 30 6 0.000001974 -0.000000404 0.000000600 31 6 0.000003188 -0.000000778 0.000000662 32 1 -0.000001653 -0.000000216 -0.000000767 33 1 -0.000002585 -0.000000639 -0.000001344 34 1 -0.000001935 0.000001422 -0.000000048 35 1 -0.000000256 0.000002709 0.000001205 36 1 0.000000695 -0.000000278 0.000000169 37 1 -0.000000836 -0.000000398 -0.000000545 38 1 0.000000258 -0.000000643 -0.000000235 39 1 0.000001437 -0.000000773 0.000000149 40 1 0.000003335 -0.000000457 0.000001077 41 1 0.000002134 -0.000000300 0.000000691 42 1 -0.000000004 -0.000001102 -0.000000570 43 1 -0.000000867 -0.000001363 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000551 RMS 0.000000072 Search for a local minimum. Step number 209 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 1.46D-11 DEPred=-4.16D-12 R=-3.50D+00 Trust test=-3.50D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.23928827D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 -0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16035 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00001 -0.00001 -2.84921 D6 -0.76900 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00001 0.00001 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75916 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44103 0.00000 0.00000 0.00001 0.00001 -2.44102 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93117 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08116 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86920 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12355 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00001 -0.00001 -2.21053 D44 1.01783 -0.00000 0.00000 -0.00001 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-3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00001 -0.00001 0.08638 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D79 -3.08788 0.00000 0.00000 0.00009 0.00009 -3.08778 D80 0.05478 0.00000 0.00000 0.00009 0.00009 0.05487 D81 0.06412 0.00000 0.00000 0.00010 0.00010 0.06421 D82 -3.07641 0.00000 0.00000 0.00009 0.00009 -3.07632 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00001 0.00001 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00001 -0.00001 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.832444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233539 5.343780 7.762165 2 9 0 -0.194388 7.364193 1.412184 3 9 0 2.991357 10.101032 4.849281 4 8 0 2.755354 5.899211 5.089566 5 1 0 1.812153 5.708062 5.018222 6 7 0 4.877958 6.224308 1.533486 7 7 0 4.822047 8.232256 2.564669 8 7 0 4.703345 7.230545 3.463976 9 7 0 1.900413 7.716659 8.766760 10 7 0 -0.131137 9.169917 15.925990 11 6 0 4.927789 7.576492 1.427367 12 6 0 4.727038 6.045515 2.830299 13 6 0 4.437375 7.514100 4.849495 14 6 0 2.941715 7.292268 5.172579 15 6 0 2.057495 8.057064 4.146125 16 6 0 1.276720 7.346058 3.235921 17 6 0 0.554465 8.056602 2.294839 18 6 0 0.537383 9.448253 2.270961 19 6 0 1.343675 10.155258 3.146601 20 6 0 2.095446 9.442826 4.036927 21 6 0 2.587070 7.820918 6.500029 22 6 0 2.230926 7.104865 7.620924 23 6 0 1.795315 5.502575 9.373653 24 6 0 1.660180 6.847938 9.749142 25 6 0 1.278785 7.323852 11.084021 26 6 0 1.083500 6.438399 12.146923 27 6 0 0.720794 6.909111 13.395024 28 6 0 0.549322 8.281621 13.593536 29 6 0 0.744271 9.176101 12.536706 30 6 0 1.106403 8.695379 11.293514 31 6 0 0.173873 8.771797 14.881161 32 1 0 5.052119 8.090952 0.489024 33 1 0 4.635028 5.108488 3.351021 34 1 0 1.258566 6.267429 3.203848 35 1 0 -0.148920 9.934335 1.583810 36 1 0 2.595184 8.894971 6.619387 37 1 0 1.646528 4.628501 9.985829 38 1 0 1.216513 5.374998 12.012109 39 1 0 0.571264 6.221930 14.214420 40 1 0 0.610870 10.236031 12.695222 41 1 0 1.258753 9.376314 10.469628 42 1 0 4.715612 8.544790 5.032937 43 1 0 5.023305 6.850309 5.481720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092189 0.000000 3 F 5.629443 5.427052 0.000000 4 O 2.779133 4.936627 4.215297 0.000000 5 H 2.799909 4.446626 4.551621 0.965017 0.000000 6 N 6.823835 5.200264 5.439003 4.154136 4.670017 7 N 6.485186 5.219806 3.473212 4.011163 4.631516 8 N 5.304173 5.311827 3.617965 2.865250 3.618373 9 N 2.598219 7.655208 4.714025 4.189964 4.253680 10 N 9.320895 14.625840 11.546014 11.681500 11.607766 11 C 7.236964 5.126597 4.672533 4.576510 5.108078 12 C 5.570751 5.288704 4.851401 3.002204 3.660251 13 C 4.248626 5.769818 2.963644 2.344076 3.190930 14 C 3.317239 4.897028 2.827745 1.407916 1.951780 15 C 4.524229 3.609083 2.354640 2.456302 2.517649 16 C 5.040982 2.343182 3.623920 2.777719 2.479176 17 C 6.330114 1.348810 4.079622 4.160378 3.809755 18 C 7.062362 2.369872 3.618818 5.045753 4.812640 19 C 6.726486 3.628207 2.370003 4.886910 4.847679 20 C 5.540636 4.056270 1.376885 3.755094 3.871906 21 C 2.802532 5.816465 2.843824 2.389703 2.694515 22 C 1.766743 6.670671 4.151779 2.852438 2.983369 23 C 1.677543 8.414839 6.560965 4.408219 4.360308 24 C 2.557208 8.556332 6.030198 4.879666 4.868678 25 C 3.983337 9.783470 7.036875 6.335878 6.299935 26 C 4.663356 10.850102 8.385128 7.272696 7.202965 27 C 6.038855 12.026351 9.400720 8.610457 8.532550 28 C 6.743322 12.238468 9.259362 9.102745 9.041790 29 C 6.300861 11.310132 8.062344 8.381071 8.348370 30 C 4.997408 10.055088 6.859814 7.001898 6.985803 31 C 8.165393 13.547335 10.504460 10.525736 10.456959 32 H 8.269820 5.376452 5.224845 5.589619 6.057160 33 H 5.027992 5.671909 5.465522 2.679731 3.332818 34 H 4.752047 2.554218 4.517358 2.435547 1.977701 35 H 8.057380 2.576268 4.533478 6.083367 5.788123 36 H 3.748024 6.102455 2.178259 3.367578 3.651473 37 H 2.408503 9.185878 7.625043 5.178570 5.086256 38 H 4.370050 10.876853 8.763079 7.110867 7.027102 39 H 6.720559 12.875878 10.421618 9.388150 9.293758 40 H 7.134580 11.670597 8.200227 9.014035 8.993437 41 H 4.953979 9.391355 5.925828 6.578384 6.593949 42 H 4.884244 6.213836 2.329951 3.293160 4.059226 43 H 3.905490 6.636981 3.885355 2.490376 3.439631 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963237 6.875152 6.017661 0.000000 10 N 15.521335 14.280692 13.506857 7.582463 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438323 12 C 1.317751 2.204864 1.344025 6.784106 14.312962 13 C 3.585191 2.425727 1.439029 4.671420 12.095527 14 C 4.258236 3.349690 2.454887 3.765973 11.340364 15 C 4.259095 3.189740 2.854643 4.635819 12.033029 16 C 4.138299 3.715544 3.436147 5.578218 12.897534 17 C 4.757053 4.279710 4.388902 6.619132 13.693715 18 C 5.456948 4.463547 4.867931 6.859422 13.674217 19 C 5.526813 4.016920 4.465653 6.151659 12.901890 20 C 4.936440 3.326766 3.467505 5.038751 12.098842 21 C 5.697709 4.544379 3.747636 2.370746 9.902384 22 C 6.696198 5.792291 4.838271 1.340324 8.877945 23 C 8.455283 7.935649 6.809316 2.298158 7.752016 24 C 8.845339 7.970596 6.993608 1.333215 6.837679 25 C 10.265270 9.271422 8.354723 2.431135 5.370336 26 C 11.273367 10.440989 9.440569 3.704969 4.818494 27 C 12.587576 11.656225 10.704660 4.844013 3.498975 28 C 12.977459 11.827702 10.998575 5.044046 2.586975 29 C 12.119048 10.814834 10.088304 4.204656 3.500518 30 C 10.751232 9.498065 8.739874 2.823620 4.818353 31 C 14.379797 13.175454 12.379163 6.440509 1.158965 32 H 2.146064 2.093132 3.116454 8.865340 16.319628 33 H 2.146510 3.226648 2.126159 6.603855 14.047825 34 H 3.986473 4.119161 3.586329 5.784308 13.122828 35 H 6.247906 5.345059 5.864297 7.791830 14.362548 36 H 6.181415 4.673206 4.143824 2.546043 9.701613 37 H 9.188626 8.839943 7.658284 3.329760 7.685706 38 H 11.132342 10.507993 9.416560 4.059973 5.615696 39 H 13.392301 12.562933 11.561291 5.803263 3.480441 40 H 12.605012 11.152454 10.535521 4.841794 3.482103 41 H 10.143394 8.746103 8.096215 2.462914 5.634384 42 H 4.202041 2.490252 2.046711 4.748956 11.939028 43 H 4.000195 3.234110 2.078038 4.614597 11.875674 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248751 3.198132 1.546153 0.000000 15 C 3.982610 3.592240 2.540348 1.555753 0.000000 16 C 4.080964 3.709532 3.552689 2.554554 1.394135 17 C 4.484303 4.662783 4.679483 3.816354 2.384609 18 C 4.846731 5.426296 5.059617 4.341482 2.786106 19 C 4.738319 5.332652 4.409823 3.854222 2.431256 20 C 4.279622 4.463512 3.140841 2.575029 1.390575 21 C 5.592013 4.604176 2.498405 1.472198 2.424268 22 C 6.771680 5.504806 3.566049 2.556313 3.607075 23 C 8.789595 7.190637 5.612015 4.708105 5.824191 24 C 8.969950 7.610512 5.671255 4.773332 5.745751 25 C 10.326181 9.035957 6.991580 6.140967 7.019857 26 C 11.444767 10.011454 8.102966 7.267980 8.220798 27 C 12.703111 11.331779 9.338365 8.525720 9.415238 28 C 12.949280 11.760134 9.600224 8.809931 9.569670 29 C 11.978230 10.948851 8.688756 7.912519 8.566134 30 C 10.639350 9.578977 7.349570 6.542396 7.238591 31 C 14.318975 13.167657 10.972400 10.203260 10.922448 32 H 1.077318 3.125869 4.441214 5.198787 4.726871 33 H 3.142801 1.075935 2.841031 3.309725 3.996244 34 H 4.281674 3.495580 3.790404 2.785531 2.174619 35 H 5.599720 6.360158 6.128322 5.423265 3.867540 36 H 5.842646 5.198210 2.903961 2.186777 2.666125 37 H 9.628322 7.918275 6.519005 5.651596 6.784252 38 H 11.430525 9.852868 8.139578 7.309679 8.353109 39 H 13.576557 12.120223 10.213635 9.408483 10.341527 40 H 12.356112 11.481288 9.143658 8.407659 8.940228 41 H 9.922887 9.026770 6.719924 5.935852 6.508848 42 H 3.739352 3.331384 1.083231 2.176010 2.844274 43 H 4.119981 2.786665 1.087952 2.150328 3.469308 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811417 2.398481 1.384453 0.000000 20 C 2.389217 2.707602 2.355043 1.365796 0.000000 21 C 3.549212 4.676607 4.973374 4.270907 2.989841 22 C 4.494100 5.664231 6.081255 5.487411 4.281291 23 C 6.429551 7.627081 8.221861 7.786374 6.640504 24 C 6.543487 7.632176 7.996593 7.391353 6.289062 25 C 7.848132 8.849366 9.095756 8.427556 7.403953 26 C 8.959193 9.998101 10.338863 9.741075 8.707621 27 C 10.183681 11.160579 11.411646 10.768270 9.792005 28 C 10.425190 11.300939 11.382525 10.643306 9.750266 29 C 9.494060 10.304618 10.271436 9.460027 8.610637 30 C 8.171566 9.038188 9.071773 8.280081 7.361722 31 C 11.783914 12.612369 12.633561 11.873597 11.033591 32 H 4.727996 4.846755 5.039881 5.007656 4.812181 33 H 4.037102 5.143723 6.065540 6.028655 5.070150 34 H 1.079258 2.126780 3.392348 3.889182 3.387851 35 H 3.385425 2.127486 1.086031 2.172317 3.361033 36 H 3.947825 4.854803 4.842466 3.900621 2.686817 37 H 7.285817 8.490925 9.164027 8.798398 7.666073 38 H 8.995008 10.102209 10.580292 10.072948 8.995736 39 H 11.058426 12.059964 12.371602 11.771335 10.783259 40 H 9.913308 10.626432 10.454244 9.577040 8.820386 41 H 7.513241 8.310526 8.230656 7.364829 6.487228 42 H 4.061059 5.005062 5.089435 4.185908 2.943428 43 H 4.396166 5.619776 6.097686 5.469473 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516043 2.218350 1.403302 0.000000 25 C 4.792877 3.598273 2.551316 1.467602 0.000000 26 C 6.004956 4.716506 3.012221 2.499927 1.397113 27 C 7.201065 5.971520 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204134 4.250743 2.783362 29 C 6.455533 5.537605 4.960281 3.745630 2.413881 30 C 5.092599 4.157187 3.788729 2.470788 1.398102 31 C 8.773316 7.727947 6.606779 5.678728 4.211371 32 H 6.502427 7.732755 9.810357 9.939826 11.272997 33 H 4.633321 5.291248 6.670185 7.267143 8.716163 34 H 3.878538 4.599711 6.240159 6.583248 7.950695 35 H 6.010106 7.079287 9.170725 8.914670 9.955248 36 H 1.080695 2.083323 4.442310 3.854860 4.912664 37 H 4.819434 3.473712 1.077452 2.232063 2.933629 38 H 6.184171 4.827419 2.704207 2.736313 2.159458 39 H 8.132163 6.856256 5.044681 4.638570 3.393261 40 H 6.936754 6.178776 5.902655 4.610815 3.394535 41 H 4.465580 3.770904 4.061393 2.659498 2.142540 42 H 2.684593 3.865841 6.051861 5.870057 7.065273 43 H 2.813232 3.526808 5.232919 5.433370 6.755105 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425276 13.664625 13.857842 12.840629 11.518291 33 H 9.578617 10.929111 11.474794 10.773128 9.402137 34 H 8.946422 10.225508 10.606866 9.789132 8.447532 35 H 11.194632 12.223467 12.143003 11.015382 9.868597 36 H 6.234869 7.305220 7.293867 6.206414 4.909559 37 H 2.874554 4.204852 5.250210 5.291664 4.305958 38 H 1.080133 2.124075 3.375576 3.866083 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864509 3.385328 2.139530 1.079662 42 H 8.260625 9.410554 9.524237 8.513322 7.227994 43 H 7.753494 9.007522 9.373726 8.572763 7.247300 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894412 4.154526 0.000000 34 H 11.991999 5.008648 3.572856 0.000000 35 H 13.351974 5.625604 7.021253 4.248734 0.000000 36 H 8.610158 6.653144 5.401910 4.511810 5.828157 37 H 6.580265 10.666579 7.292612 6.987979 10.097991 38 H 4.566925 12.444668 9.315133 8.853454 11.463043 39 H 2.665387 14.558771 11.651926 11.032096 13.184572 40 H 2.667072 13.165004 11.392964 10.308030 11.141443 41 H 4.583014 10.754267 8.960365 7.902957 9.013917 42 H 10.847416 4.578903 3.826683 4.525826 6.122987 43 H 10.749818 5.144612 2.779313 4.438660 7.173341 36 37 38 39 40 36 H 0.000000 37 H 5.516850 0.000000 38 H 6.585771 2.201813 0.000000 39 H 8.302164 4.645018 2.446184 0.000000 40 H 6.530828 6.313303 4.946017 4.292149 0.000000 41 H 4.103913 4.788127 4.288538 4.944315 2.472273 42 H 2.671267 7.020522 8.426156 10.337840 8.855496 43 H 3.372047 6.051946 7.701570 9.822199 9.108639 41 42 43 41 H 0.000000 42 H 6.496070 0.000000 43 H 6.740310 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355792 0.0584256 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0823011181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0471093601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000088 0.000049 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1389. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2849 1716. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2903. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3314 2647. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001027 -0.000000404 -0.000000633 2 9 -0.000001770 0.000002770 0.000000771 3 9 0.000001001 0.000000121 0.000000416 4 8 -0.000001593 0.000000072 -0.000000541 5 1 -0.000001727 0.000000622 -0.000000375 6 7 -0.000002483 -0.000000417 -0.000001043 7 7 -0.000001031 -0.000000616 -0.000000667 8 7 -0.000001164 -0.000000614 -0.000000646 9 7 0.000000595 -0.000000165 0.000000160 10 7 0.000003677 -0.000000762 0.000001067 11 6 -0.000001635 -0.000000349 -0.000000868 12 6 -0.000002220 -0.000000566 -0.000001382 13 6 -0.000000645 -0.000000917 -0.000000908 14 6 -0.000000460 0.000000044 -0.000000484 15 6 -0.000000670 0.000000709 0.000000101 16 6 -0.000001305 0.000001382 0.000000252 17 6 -0.000001111 0.000002138 0.000000514 18 6 -0.000000094 0.000002398 0.000001149 19 6 0.000000243 0.000000723 0.000000708 20 6 -0.000000054 0.000000895 0.000000241 21 6 0.000000013 -0.000000085 -0.000000113 22 6 -0.000000179 -0.000000260 0.000000009 23 6 -0.000000551 -0.000000309 -0.000000248 24 6 0.000000468 -0.000000479 -0.000000076 25 6 0.000001104 -0.000000500 0.000000254 26 6 0.000000898 -0.000000614 0.000000061 27 6 0.000001558 -0.000000755 0.000000261 28 6 0.000002412 -0.000000560 0.000000733 29 6 0.000002699 -0.000000455 0.000000744 30 6 0.000002018 -0.000000329 0.000000599 31 6 0.000003170 -0.000000684 0.000000922 32 1 -0.000001666 -0.000000202 -0.000000755 33 1 -0.000002534 -0.000000626 -0.000001334 34 1 -0.000001892 0.000001408 -0.000000027 35 1 -0.000000164 0.000002565 0.000001334 36 1 0.000000697 -0.000000129 0.000000172 37 1 -0.000000819 -0.000000444 -0.000000538 38 1 0.000000201 -0.000000637 -0.000000236 39 1 0.000001391 -0.000000773 0.000000152 40 1 0.000003368 -0.000000430 0.000001103 41 1 0.000002182 -0.000000308 0.000000696 42 1 0.000000011 -0.000001081 -0.000000529 43 1 -0.000000910 -0.000001378 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003677 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000074 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= -2.27D-12 DEPred=-2.83D-11 R= 8.03D-02 Trust test= 8.03D-02 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.30480464D-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: 0.45726 0.54274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 0.00000 3.17010 R3 2.54888 -0.00000 -0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 -0.00000 0.00000 -0.00000 2.60193 R5 1.82362 0.00000 -0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 -0.00000 0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 -0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 -0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 -0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 -0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 -0.00000 0.00000 -0.00000 2.92181 R19 2.04701 0.00000 -0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 -0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63042 R28 2.61624 -0.00000 -0.00000 0.00000 -0.00000 2.61624 R29 2.05230 -0.00000 -0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 -0.00000 0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 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1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 -0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 -0.00000 0.00000 -0.00000 2.10702 A7 2.25356 0.00000 -0.00000 0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 -0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 -0.00000 0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 0.00000 2.21961 A14 2.13907 -0.00000 -0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 -0.00000 0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 -0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 -0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 0.00000 1.83142 A22 1.95225 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05234 -0.00000 -0.00000 0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 -0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 -0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 -0.00000 0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 -0.00000 0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 -0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 -0.00000 0.00000 -0.00000 -0.04438 D71 0.08638 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11473 0.00000 0.00001 0.00000 0.00001 -3.11473 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 -0.00000 -0.00001 -0.00000 -0.00001 -3.13290 D78 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D79 -3.08778 -0.00000 -0.00005 0.00000 -0.00005 -3.08783 D80 0.05487 -0.00000 -0.00005 0.00000 -0.00005 0.05482 D81 0.06421 -0.00000 -0.00005 0.00000 -0.00005 0.06416 D82 -3.07632 -0.00000 -0.00005 0.00000 -0.00005 -3.07637 D83 -3.13843 0.00000 0.00000 -0.00000 0.00000 -3.13843 D84 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 -0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D87 3.13860 0.00000 -0.00000 0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 -0.00000 0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13645 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.787044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233560 5.343779 7.762168 2 9 0 -0.194401 7.364169 1.412207 3 9 0 2.991352 10.101033 4.849276 4 8 0 2.755376 5.899211 5.089570 5 1 0 1.812175 5.708055 5.018227 6 7 0 4.877955 6.224320 1.533477 7 7 0 4.822033 8.232269 2.564659 8 7 0 4.703349 7.230557 3.463968 9 7 0 1.900422 7.716658 8.766761 10 7 0 -0.131157 9.169922 15.925982 11 6 0 4.927773 7.576504 1.427357 12 6 0 4.727047 6.045527 2.830291 13 6 0 4.437384 7.514110 4.849488 14 6 0 2.941728 7.292269 5.172580 15 6 0 2.057496 8.057059 4.146131 16 6 0 1.276720 7.346046 3.235933 17 6 0 0.554454 8.056583 2.294855 18 6 0 0.537364 9.448234 2.270975 19 6 0 1.343658 10.155246 3.146608 20 6 0 2.095439 9.442820 4.036930 21 6 0 2.587083 7.820919 6.500031 22 6 0 2.230940 7.104865 7.620926 23 6 0 1.795329 5.502575 9.373655 24 6 0 1.660187 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084019 26 6 0 1.083443 6.438395 12.146908 27 6 0 0.720731 6.909108 13.395007 28 6 0 0.549313 8.281624 13.593531 29 6 0 0.744321 9.176107 12.536715 30 6 0 1.106458 8.695384 11.293525 31 6 0 0.173858 8.771801 14.881154 32 1 0 5.052090 8.090965 0.489012 33 1 0 4.635051 5.108499 3.351015 34 1 0 1.258572 6.267417 3.203862 35 1 0 -0.148948 9.934312 1.583829 36 1 0 2.595194 8.894971 6.619388 37 1 0 1.646548 4.628500 9.985831 38 1 0 1.216411 5.374991 12.012084 39 1 0 0.571156 6.221924 14.214392 40 1 0 0.610961 10.236041 12.695240 41 1 0 1.258851 9.376322 10.469650 42 1 0 4.715616 8.544802 5.032929 43 1 0 5.023322 6.850323 5.481710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092177 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446621 4.551621 0.965017 0.000000 6 N 6.823839 5.200266 5.438998 4.154135 4.670013 7 N 6.485188 5.219804 3.473205 4.011160 4.631511 8 N 5.304178 5.311830 3.617962 2.865250 3.618372 9 N 2.598219 7.655194 4.714028 4.189964 4.253678 10 N 9.320896 14.625813 11.546014 11.681500 11.607764 11 C 7.236966 5.126596 4.672527 4.576508 5.108072 12 C 5.570758 5.288708 4.851399 3.002205 3.660250 13 C 4.248633 5.769820 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827745 1.407916 1.951781 15 C 4.524225 3.609083 2.354640 2.456302 2.517648 16 C 5.040974 2.343182 3.623920 2.777719 2.479172 17 C 6.330104 1.348810 4.079622 4.160378 3.809751 18 C 7.062353 2.369872 3.618818 5.045753 4.812637 19 C 6.726480 3.628206 2.370003 4.886909 4.847677 20 C 5.540633 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816462 2.843826 2.389703 2.694516 22 C 1.766743 6.670661 4.151782 2.852438 2.983368 23 C 1.677543 8.414821 6.560967 4.408219 4.360305 24 C 2.557208 8.556313 6.030201 4.879666 4.868675 25 C 3.983337 9.783448 7.036877 6.335878 6.299932 26 C 4.663357 10.850058 8.385134 7.272696 7.202954 27 C 6.038856 12.026307 9.400724 8.610457 8.532539 28 C 6.743323 12.238443 9.259363 9.102745 9.041788 29 C 6.300862 11.310128 8.062342 8.381072 8.348375 30 C 4.997409 10.055089 6.859812 7.001898 6.985810 31 C 8.165394 13.547308 10.504461 10.525736 10.456957 32 H 8.269821 5.376448 5.224836 5.589616 6.057152 33 H 5.028001 5.671916 5.465522 2.679735 3.332820 34 H 4.752037 2.554217 4.517358 2.435547 1.977696 35 H 8.057369 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178261 3.367578 3.651475 37 H 2.408502 9.185859 7.625045 5.178569 5.086252 38 H 4.370052 10.876793 8.763088 7.110867 7.027084 39 H 6.720560 12.875820 10.421623 9.388150 9.293743 40 H 7.134581 11.670608 8.200221 9.014035 8.993448 41 H 4.953979 9.391377 5.925822 6.578385 6.593964 42 H 4.884250 6.213839 2.329951 3.293160 4.059226 43 H 3.905501 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521339 14.280695 13.506863 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784111 14.312970 13 C 3.585191 2.425727 1.439029 4.671427 12.095536 14 C 4.258235 3.349687 2.454887 3.765974 11.340363 15 C 4.259094 3.189736 2.854643 4.635813 12.033019 16 C 4.138300 3.715542 3.436150 5.578208 12.897518 17 C 4.757053 4.279707 4.388904 6.619120 13.693692 18 C 5.456947 4.463543 4.867932 6.859411 13.674194 19 C 5.526810 4.016915 4.465652 6.151651 12.901873 20 C 4.936438 3.326760 3.467505 5.038746 12.098833 21 C 5.697708 4.544377 3.747637 2.370747 9.902383 22 C 6.696200 5.792292 4.838275 1.340324 8.877945 23 C 8.455288 7.935653 6.809324 2.298158 7.752017 24 C 8.845343 7.970600 6.993615 1.333216 6.837680 25 C 10.265274 9.271425 8.354730 2.431135 5.370336 26 C 11.273379 10.441003 9.440587 3.704971 4.818494 27 C 12.587587 11.656238 10.704677 4.844014 3.498975 28 C 12.977463 11.827705 10.998582 5.044045 2.586975 29 C 12.119044 10.814827 10.088300 4.204654 3.500518 30 C 10.751228 9.498057 8.739869 2.823619 4.818353 31 C 14.379801 13.175457 12.379170 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603862 14.047835 34 H 3.986475 4.119160 3.586332 5.784298 13.122812 35 H 6.247906 5.345057 5.864299 7.791817 14.362519 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188630 8.839946 7.658291 3.329761 7.685710 38 H 11.132362 10.508016 9.416589 4.059976 5.615696 39 H 13.392317 12.562951 11.561314 5.803264 3.480441 40 H 12.605003 11.152440 10.535509 4.841792 3.482103 41 H 10.143383 8.746085 8.096199 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748962 11.939036 43 H 4.000195 3.234112 2.078038 4.614607 11.875689 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709536 3.552690 2.554554 1.394135 17 C 4.484300 4.662786 4.679485 3.816354 2.384609 18 C 4.846727 5.426297 5.059618 4.341483 2.786105 19 C 4.738313 5.332651 4.409824 3.854222 2.431255 20 C 4.279617 4.463512 3.140841 2.575029 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424267 22 C 6.771680 5.504810 3.566055 2.556313 3.607071 23 C 8.789599 7.190645 5.612024 4.708106 5.824185 24 C 8.969953 7.610519 5.671263 4.773332 5.745744 25 C 10.326184 9.035964 6.991589 6.140968 7.019849 26 C 11.444778 10.011471 8.102988 7.267983 8.220784 27 C 12.703121 11.331794 9.338385 8.525722 9.415224 28 C 12.949282 11.760141 9.600232 8.809931 9.569661 29 C 11.978224 10.948850 8.688752 7.912517 8.566131 30 C 10.639343 9.578974 7.349564 6.542394 7.238590 31 C 14.318977 13.167664 10.972409 10.203260 10.922439 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281672 3.495584 3.790406 2.785532 2.174619 35 H 5.599717 6.360161 6.128324 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628325 7.918282 6.519013 5.651596 6.784246 38 H 11.430544 9.852893 8.139612 7.309685 8.353091 39 H 13.576571 12.120244 10.213662 9.408486 10.341509 40 H 12.356099 11.481280 9.143645 8.407656 8.940229 41 H 9.922872 9.026759 6.719905 5.935848 6.508854 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469308 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811417 2.398481 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270906 2.989840 22 C 4.494093 5.664222 6.081247 5.487405 4.281287 23 C 6.429539 7.627067 8.221847 7.786364 6.640499 24 C 6.543475 7.632161 7.996579 7.391343 6.289057 25 C 7.848118 8.849349 9.095739 8.427544 7.403946 26 C 8.959166 9.998066 10.338830 9.741052 8.707609 27 C 10.183655 11.160544 11.411612 10.768247 9.791993 28 C 10.425174 11.300919 11.382504 10.643291 9.750257 29 C 9.494057 10.304615 10.271432 9.460023 8.610633 30 C 8.171566 9.038188 9.071773 8.280080 7.361720 31 C 11.783897 12.612348 12.633539 11.873581 11.033582 32 H 4.727991 4.846749 5.039874 5.007648 4.812174 33 H 4.037109 5.143729 6.065545 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361032 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285805 8.490909 9.164013 8.798388 7.666068 38 H 8.994972 10.102162 10.580247 10.072919 8.995722 39 H 11.058392 12.059918 12.371558 11.771305 10.783244 40 H 9.913314 10.626441 10.454251 9.577043 8.820386 41 H 7.513255 8.310545 8.230674 7.364839 6.487232 42 H 4.061061 5.005065 5.089438 4.185910 2.943430 43 H 4.396166 5.619776 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516043 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004959 4.716508 3.012221 2.499927 1.397113 27 C 7.201067 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783362 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157186 3.788730 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211371 32 H 6.502424 7.732754 9.810358 9.939826 11.272997 33 H 4.633324 5.291254 6.670195 7.267152 8.716173 34 H 3.878535 4.599704 6.240147 6.583236 7.950682 35 H 6.010102 7.079278 9.170708 8.914652 9.955227 36 H 1.080695 2.083324 4.442310 3.854861 4.912665 37 H 4.819434 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704207 2.736314 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865846 6.051869 5.870066 7.065282 43 H 2.813235 3.526816 5.232934 5.433384 6.755120 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425284 13.664632 13.857841 12.840621 11.518283 33 H 9.578637 10.929130 11.474804 10.773129 9.402137 34 H 8.946394 10.225482 10.606851 9.789130 8.447533 35 H 11.194591 12.223425 12.142977 11.015376 9.868596 36 H 6.234872 7.305222 7.293867 6.206410 4.909555 37 H 2.874554 4.204854 5.250213 5.291668 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260650 9.410577 9.524246 8.513316 7.227985 43 H 7.753528 9.007553 9.373741 8.572760 7.247294 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894422 4.154526 0.000000 34 H 11.991984 5.008644 3.572864 0.000000 35 H 13.351946 5.625597 7.021258 4.248734 0.000000 36 H 8.610157 6.653140 5.401912 4.511809 5.828156 37 H 6.580269 10.666581 7.292622 6.987966 10.097974 38 H 4.566924 12.444683 9.315162 8.853416 11.462989 39 H 2.665387 14.558782 11.651950 11.032062 13.184517 40 H 2.667073 13.164990 11.392960 10.308037 11.141452 41 H 4.583014 10.754251 8.960357 7.902971 9.013937 42 H 10.847425 4.578904 3.826683 4.525828 6.122990 43 H 10.749833 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585778 2.201810 0.000000 39 H 8.302168 4.645019 2.446183 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103903 4.788131 4.288538 4.944314 2.472272 42 H 2.671266 7.020530 8.426194 10.337872 8.855478 43 H 3.372047 6.051959 7.701621 9.822241 9.108624 41 42 43 41 H 0.000000 42 H 6.496044 0.000000 43 H 6.740285 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355789 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825809708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473892092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3338 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1690 218. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001067 -0.000000279 -0.000000601 2 9 -0.000001793 0.000002730 0.000000698 3 9 0.000000886 -0.000000008 0.000000347 4 8 -0.000001529 0.000000067 -0.000000579 5 1 -0.000001736 0.000000656 -0.000000336 6 7 -0.000002457 -0.000000355 -0.000001142 7 7 -0.000000944 -0.000000554 -0.000000653 8 7 -0.000001261 -0.000000706 -0.000000856 9 7 0.000000632 -0.000000223 0.000000142 10 7 0.000003708 -0.000000771 0.000001039 11 6 -0.000001683 -0.000000362 -0.000000851 12 6 -0.000002169 -0.000000568 -0.000001157 13 6 -0.000000679 -0.000000890 -0.000000738 14 6 -0.000000659 -0.000000054 -0.000000371 15 6 -0.000000589 0.000000738 0.000000123 16 6 -0.000001298 0.000001383 0.000000187 17 6 -0.000001113 0.000002134 0.000000596 18 6 -0.000000215 0.000002194 0.000001032 19 6 0.000000335 0.000000998 0.000000814 20 6 0.000000168 0.000000895 0.000000386 21 6 0.000000039 -0.000000136 -0.000000149 22 6 -0.000000099 -0.000000256 -0.000000068 23 6 -0.000000512 -0.000000349 -0.000000325 24 6 0.000000418 -0.000000417 0.000000008 25 6 0.000001115 -0.000000456 0.000000209 26 6 0.000000915 -0.000000589 0.000000040 27 6 0.000001585 -0.000000747 0.000000255 28 6 0.000002465 -0.000000629 0.000000612 29 6 0.000002680 -0.000000438 0.000000745 30 6 0.000002005 -0.000000415 0.000000564 31 6 0.000003091 -0.000000629 0.000001052 32 1 -0.000001660 -0.000000210 -0.000000762 33 1 -0.000002567 -0.000000641 -0.000001338 34 1 -0.000001918 0.000001408 -0.000000031 35 1 -0.000000208 0.000002620 0.000001280 36 1 0.000000688 -0.000000134 0.000000187 37 1 -0.000000833 -0.000000426 -0.000000538 38 1 0.000000227 -0.000000637 -0.000000234 39 1 0.000001403 -0.000000778 0.000000179 40 1 0.000003348 -0.000000423 0.000001110 41 1 0.000002158 -0.000000299 0.000000703 42 1 -0.000000000 -0.000001065 -0.000000545 43 1 -0.000000876 -0.000001378 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000032 Search for a local minimum. Step number 211 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 1.50D-11 DEPred=-2.79D-11 R=-5.38D-01 Trust test=-5.38D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.97468452D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 -0.00000 0.00000 0.00000 0.00000 1.95689 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05610 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 -0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08078 D3 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 -0.00000 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0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10490 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0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11473 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08783 -0.00000 0.00000 -0.00001 -0.00001 -3.08785 D80 0.05482 -0.00000 0.00000 -0.00001 -0.00001 0.05481 D81 0.06416 -0.00000 0.00000 -0.00001 -0.00001 0.06415 D82 -3.07637 -0.00000 0.00000 -0.00001 -0.00001 -3.07638 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13645 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.055396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233566 5.343779 7.762169 2 9 0 -0.194407 7.364162 1.412215 3 9 0 2.991352 10.101033 4.849274 4 8 0 2.755383 5.899210 5.089571 5 1 0 1.812183 5.708053 5.018229 6 7 0 4.877954 6.224324 1.533474 7 7 0 4.822030 8.232272 2.564656 8 7 0 4.703350 7.230560 3.463966 9 7 0 1.900425 7.716658 8.766761 10 7 0 -0.131164 9.169924 15.925979 11 6 0 4.927768 7.576508 1.427353 12 6 0 4.727050 6.045530 2.830288 13 6 0 4.437388 7.514113 4.849486 14 6 0 2.941733 7.292269 5.172581 15 6 0 2.057497 8.057057 4.146133 16 6 0 1.276719 7.346042 3.235938 17 6 0 0.554450 8.056578 2.294860 18 6 0 0.537357 9.448229 2.270980 19 6 0 1.343653 10.155241 3.146610 20 6 0 2.095438 9.442818 4.036931 21 6 0 2.587088 7.820918 6.500031 22 6 0 2.230945 7.104865 7.620927 23 6 0 1.795333 5.502574 9.373656 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083427 6.438394 12.146904 27 6 0 0.720713 6.909108 13.395002 28 6 0 0.549310 8.281625 13.593530 29 6 0 0.744334 9.176109 12.536717 30 6 0 1.106473 8.695385 11.293528 31 6 0 0.173853 8.771803 14.881151 32 1 0 5.052081 8.090969 0.489009 33 1 0 4.635058 5.108502 3.351012 34 1 0 1.258573 6.267413 3.203867 35 1 0 -0.148957 9.934305 1.583837 36 1 0 2.595198 8.894971 6.619389 37 1 0 1.646553 4.628499 9.985832 38 1 0 1.216381 5.374988 12.012077 39 1 0 0.571124 6.221923 14.214384 40 1 0 0.610986 10.236044 12.695244 41 1 0 1.258879 9.376324 10.469655 42 1 0 4.715619 8.544805 5.032926 43 1 0 5.023327 6.850327 5.481707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092173 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446620 4.551622 0.965017 0.000000 6 N 6.823841 5.200267 5.438996 4.154135 4.670012 7 N 6.485190 5.219805 3.473202 4.011160 4.631510 8 N 5.304181 5.311831 3.617960 2.865251 3.618372 9 N 2.598219 7.655188 4.714029 4.189964 4.253677 10 N 9.320897 14.625803 11.546015 11.681501 11.607762 11 C 7.236968 5.126597 4.672524 4.576508 5.108071 12 C 5.570760 5.288710 4.851398 3.002205 3.660250 13 C 4.248636 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479172 17 C 6.330101 1.348810 4.079622 4.160378 3.809750 18 C 7.062350 2.369872 3.618818 5.045753 4.812637 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694516 22 C 1.766743 6.670657 4.151783 2.852438 2.983367 23 C 1.677543 8.414815 6.560969 4.408220 4.360303 24 C 2.557208 8.556306 6.030203 4.879667 4.868674 25 C 3.983338 9.783441 7.036878 6.335878 6.299930 26 C 4.663357 10.850044 8.385136 7.272696 7.202950 27 C 6.038856 12.026292 9.400726 8.610457 8.532536 28 C 6.743324 12.238434 9.259364 9.102745 9.041786 29 C 6.300862 11.310125 8.062342 8.381072 8.348375 30 C 4.997409 10.055087 6.859812 7.001899 6.985811 31 C 8.165395 13.547299 10.504462 10.525737 10.456956 32 H 8.269822 5.376448 5.224833 5.589616 6.057151 33 H 5.028004 5.671919 5.465521 2.679736 3.332822 34 H 4.752034 2.554217 4.517358 2.435547 1.977695 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185852 7.625046 5.178570 5.086250 38 H 4.370052 10.876774 8.763091 7.110867 7.027078 39 H 6.720560 12.875802 10.421626 9.388150 9.293738 40 H 7.134581 11.670609 8.200220 9.014036 8.993450 41 H 4.953979 9.391382 5.925821 6.578385 6.593967 42 H 4.884252 6.213840 2.329951 3.293160 4.059226 43 H 3.905505 6.636982 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280696 13.506866 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784113 14.312973 13 C 3.585191 2.425727 1.439029 4.671429 12.095539 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259093 3.189735 2.854643 4.635811 12.033016 16 C 4.138300 3.715542 3.436151 5.578205 12.897512 17 C 4.757053 4.279707 4.388905 6.619115 13.693684 18 C 5.456947 4.463543 4.867933 6.859407 13.674186 19 C 5.526808 4.016913 4.465652 6.151648 12.901868 20 C 4.936436 3.326758 3.467504 5.038745 12.098830 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809327 2.298158 7.752018 24 C 8.845345 7.970601 6.993618 1.333216 6.837680 25 C 10.265276 9.271427 8.354732 2.431135 5.370336 26 C 11.273383 10.441007 9.440593 3.704971 4.818495 27 C 12.587591 11.656242 10.704682 4.844014 3.498975 28 C 12.977465 11.827706 10.998584 5.044045 2.586975 29 C 12.119044 10.814825 10.088300 4.204654 3.500518 30 C 10.751227 9.498055 8.739868 2.823618 4.818354 31 C 14.379803 13.175458 12.379172 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603865 14.047840 34 H 3.986476 4.119161 3.586334 5.784295 13.122807 35 H 6.247907 5.345057 5.864300 7.791811 14.362508 36 H 6.181413 4.673201 4.143823 2.546044 9.701612 37 H 9.188633 8.839948 7.658294 3.329761 7.685711 38 H 11.132368 10.508023 9.416598 4.059976 5.615696 39 H 13.392322 12.562957 11.561321 5.803264 3.480441 40 H 12.605001 11.152435 10.535506 4.841791 3.482104 41 H 10.143380 8.746080 8.096195 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748965 11.939039 43 H 4.000195 3.234112 2.078038 4.614611 11.875695 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982605 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709537 3.552691 2.554554 1.394135 17 C 4.484300 4.662787 4.679486 3.816354 2.384609 18 C 4.846726 5.426298 5.059619 4.341483 2.786105 19 C 4.738311 5.332651 4.409824 3.854222 2.431254 20 C 4.279615 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566057 2.556314 3.607069 23 C 8.789600 7.190648 5.612027 4.708107 5.824183 24 C 8.969954 7.610522 5.671266 4.773333 5.745742 25 C 10.326185 9.035967 6.991592 6.140968 7.019846 26 C 11.444782 10.011476 8.102995 7.267984 8.220780 27 C 12.703124 11.331800 9.338391 8.525723 9.415220 28 C 12.949283 11.760144 9.600236 8.809931 9.569659 29 C 11.978222 10.948850 8.688751 7.912516 8.566130 30 C 10.639341 9.578974 7.349563 6.542393 7.238589 31 C 14.318978 13.167667 10.972412 10.203260 10.922436 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309728 3.996250 34 H 4.281673 3.495587 3.790407 2.785532 2.174619 35 H 5.599717 6.360162 6.128324 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519016 5.651596 6.784244 38 H 11.430550 9.852902 8.139622 7.309686 8.353086 39 H 13.576576 12.120251 10.213671 9.408488 10.341504 40 H 12.356096 11.481278 9.143642 8.407655 8.940229 41 H 9.922868 9.026756 6.719900 5.935847 6.508855 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676603 4.973370 4.270904 2.989839 22 C 4.494090 5.664219 6.081244 5.487403 4.281286 23 C 6.429535 7.627062 8.221843 7.786361 6.640498 24 C 6.543470 7.632156 7.996574 7.391339 6.289055 25 C 7.848113 8.849342 9.095732 8.427540 7.403944 26 C 8.959158 9.998055 10.338819 9.741045 8.707605 27 C 10.183646 11.160532 11.411601 10.768239 9.791989 28 C 10.425169 11.300911 11.382497 10.643286 9.750254 29 C 9.494055 10.304612 10.271429 9.460020 8.610632 30 C 8.171565 9.038187 9.071771 8.280078 7.361719 31 C 11.783892 12.612340 12.633531 11.873575 11.033579 32 H 4.727991 4.846748 5.039872 5.007645 4.812171 33 H 4.037111 5.143731 6.065546 6.028657 5.070153 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285800 8.490904 9.164008 8.798385 7.666067 38 H 8.994961 10.102147 10.580233 10.072910 8.995718 39 H 11.058381 12.059904 12.371544 11.771296 10.783239 40 H 9.913314 10.626441 10.454251 9.577042 8.820385 41 H 7.513257 8.310549 8.230677 7.364841 6.487233 42 H 4.061063 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810359 9.939827 11.272997 33 H 4.633325 5.291257 6.670200 7.267156 8.716176 34 H 3.878534 4.599701 6.240142 6.583231 7.950677 35 H 6.010101 7.079274 9.170703 8.914646 9.955219 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936748 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770900 4.061395 2.659498 2.142540 42 H 2.684595 3.865848 6.051873 5.870069 7.065286 43 H 2.813236 3.526819 5.232939 5.433389 6.755125 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425287 13.664634 13.857841 12.840619 11.518280 33 H 9.578643 10.929136 11.474807 10.773130 9.402138 34 H 8.946386 10.225473 10.606846 9.789128 8.447531 35 H 11.194577 12.223411 12.142967 11.015372 9.868593 36 H 6.234874 7.305223 7.293867 6.206409 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260657 9.410584 9.524249 8.513314 7.227983 43 H 7.753539 9.007563 9.373746 8.572760 7.247293 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991978 5.008644 3.572867 0.000000 35 H 13.351936 5.625596 7.021260 4.248734 0.000000 36 H 8.610157 6.653139 5.401913 4.511808 5.828154 37 H 6.580271 10.666582 7.292626 6.987962 10.097968 38 H 4.566925 12.444688 9.315171 8.853404 11.462972 39 H 2.665387 14.558786 11.651958 11.032051 13.184500 40 H 2.667073 13.164986 11.392959 10.308037 11.141451 41 H 4.583015 10.754247 8.960355 7.902974 9.013940 42 H 10.847428 4.578904 3.826683 4.525829 6.122992 43 H 10.749839 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530819 6.313309 4.946017 4.292149 0.000000 41 H 4.103901 4.788132 4.288538 4.944314 2.472272 42 H 2.671266 7.020533 8.426206 10.337881 8.855474 43 H 3.372047 6.051964 7.701636 9.822254 9.108620 41 42 43 41 H 0.000000 42 H 6.496037 0.000000 43 H 6.740279 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826338181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474420561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3073 3051. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2124 386. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 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 -0.000001087 -0.000000207 -0.000000554 2 9 -0.000001833 0.000002689 0.000000632 3 9 0.000000853 -0.000000034 0.000000327 4 8 -0.000001578 0.000000080 -0.000000582 5 1 -0.000001681 0.000000664 -0.000000330 6 7 -0.000002452 -0.000000341 -0.000001163 7 7 -0.000000928 -0.000000551 -0.000000672 8 7 -0.000001276 -0.000000717 -0.000000898 9 7 0.000000655 -0.000000291 0.000000081 10 7 0.000003697 -0.000000754 0.000001081 11 6 -0.000001686 -0.000000359 -0.000000830 12 6 -0.000002160 -0.000000581 -0.000001117 13 6 -0.000000685 -0.000000860 -0.000000660 14 6 -0.000000764 -0.000000069 -0.000000304 15 6 -0.000000570 0.000000749 0.000000126 16 6 -0.000001227 0.000001416 0.000000243 17 6 -0.000001118 0.000002014 0.000000632 18 6 -0.000000330 0.000002045 0.000000902 19 6 0.000000441 0.000001461 0.000000912 20 6 0.000000253 0.000000659 0.000000483 21 6 0.000000014 -0.000000164 -0.000000061 22 6 -0.000000051 -0.000000193 -0.000000175 23 6 -0.000000486 -0.000000386 -0.000000397 24 6 0.000000413 -0.000000343 0.000000002 25 6 0.000001113 -0.000000445 0.000000206 26 6 0.000000910 -0.000000588 0.000000064 27 6 0.000001566 -0.000000615 0.000000297 28 6 0.000002460 -0.000000620 0.000000646 29 6 0.000002656 -0.000000505 0.000000852 30 6 0.000001996 -0.000000413 0.000000589 31 6 0.000003151 -0.000000716 0.000000828 32 1 -0.000001658 -0.000000213 -0.000000763 33 1 -0.000002574 -0.000000635 -0.000001341 34 1 -0.000001928 0.000001426 -0.000000039 35 1 -0.000000244 0.000002655 0.000001236 36 1 0.000000693 -0.000000211 0.000000181 37 1 -0.000000835 -0.000000426 -0.000000534 38 1 0.000000238 -0.000000645 -0.000000236 39 1 0.000001415 -0.000000772 0.000000160 40 1 0.000003346 -0.000000446 0.000001095 41 1 0.000002151 -0.000000297 0.000000695 42 1 -0.000000002 -0.000001090 -0.000000560 43 1 -0.000000870 -0.000001373 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000016 Search for a local minimum. Step number 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= -4.55D-11 DEPred=-1.06D-12 R= 4.31D+01 Trust test= 4.31D+01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.14862742D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-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 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95689 0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 -0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10490 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02666 D47 -1.94531 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20632 D49 2.24378 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08785 0.00000 0.00000 0.00001 0.00001 -3.08783 D80 0.05481 0.00000 0.00000 0.00001 0.00001 0.05482 D81 0.06415 0.00000 0.00000 0.00002 0.00002 0.06416 D82 -3.07638 0.00000 0.00000 0.00001 0.00001 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13645 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000011 0.000004 NO Predicted change in Energy=-8.530689D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233559 5.343779 7.762168 2 9 0 -0.194401 7.364170 1.412206 3 9 0 2.991352 10.101033 4.849276 4 8 0 2.755375 5.899211 5.089569 5 1 0 1.812174 5.708055 5.018227 6 7 0 4.877956 6.224320 1.533477 7 7 0 4.822034 8.232268 2.564659 8 7 0 4.703349 7.230556 3.463969 9 7 0 1.900421 7.716658 8.766761 10 7 0 -0.131156 9.169922 15.925982 11 6 0 4.927774 7.576504 1.427357 12 6 0 4.727047 6.045526 2.830292 13 6 0 4.437384 7.514110 4.849489 14 6 0 2.941728 7.292269 5.172580 15 6 0 2.057496 8.057059 4.146130 16 6 0 1.276720 7.346046 3.235933 17 6 0 0.554454 8.056584 2.294854 18 6 0 0.537364 9.448235 2.270974 19 6 0 1.343658 10.155245 3.146607 20 6 0 2.095439 9.442820 4.036930 21 6 0 2.587083 7.820919 6.500030 22 6 0 2.230939 7.104865 7.620926 23 6 0 1.795329 5.502574 9.373655 24 6 0 1.660187 6.847937 9.749143 25 6 0 1.278786 7.323852 11.084020 26 6 0 1.083445 6.438395 12.146909 27 6 0 0.720733 6.909108 13.395008 28 6 0 0.549314 8.281624 13.593532 29 6 0 0.744320 9.176107 12.536715 30 6 0 1.106456 8.695384 11.293525 31 6 0 0.173859 8.771801 14.881154 32 1 0 5.052091 8.090965 0.489013 33 1 0 4.635051 5.108499 3.351015 34 1 0 1.258572 6.267417 3.203862 35 1 0 -0.148947 9.934312 1.583828 36 1 0 2.595193 8.894971 6.619388 37 1 0 1.646548 4.628500 9.985831 38 1 0 1.216413 5.374991 12.012085 39 1 0 0.571158 6.221925 14.214393 40 1 0 0.610959 10.236041 12.695239 41 1 0 1.258849 9.376321 10.469649 42 1 0 4.715616 8.544802 5.032929 43 1 0 5.023321 6.850323 5.481711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092178 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446622 4.551621 0.965017 0.000000 6 N 6.823839 5.200266 5.438998 4.154135 4.670014 7 N 6.485188 5.219805 3.473205 4.011160 4.631512 8 N 5.304178 5.311830 3.617962 2.865250 3.618372 9 N 2.598219 7.655195 4.714028 4.189964 4.253678 10 N 9.320896 14.625814 11.546014 11.681500 11.607763 11 C 7.236966 5.126596 4.672527 4.576508 5.108073 12 C 5.570757 5.288708 4.851399 3.002205 3.660250 13 C 4.248633 5.769820 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827745 1.407916 1.951781 15 C 4.524225 3.609083 2.354640 2.456302 2.517648 16 C 5.040974 2.343182 3.623920 2.777719 2.479173 17 C 6.330105 1.348810 4.079622 4.160378 3.809752 18 C 7.062354 2.369872 3.618818 5.045753 4.812638 19 C 6.726480 3.628206 2.370003 4.886909 4.847676 20 C 5.540633 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816462 2.843826 2.389704 2.694515 22 C 1.766743 6.670661 4.151782 2.852438 2.983368 23 C 1.677543 8.414822 6.560968 4.408219 4.360305 24 C 2.557208 8.556314 6.030202 4.879666 4.868675 25 C 3.983337 9.783450 7.036877 6.335878 6.299932 26 C 4.663357 10.850060 8.385134 7.272696 7.202954 27 C 6.038856 12.026308 9.400725 8.610457 8.532539 28 C 6.743324 12.238445 9.259363 9.102745 9.041787 29 C 6.300862 11.310129 8.062342 8.381072 8.348374 30 C 4.997409 10.055090 6.859813 7.001898 6.985809 31 C 8.165394 13.547310 10.504461 10.525737 10.456956 32 H 8.269821 5.376448 5.224836 5.589616 6.057153 33 H 5.028000 5.671916 5.465522 2.679735 3.332821 34 H 4.752038 2.554217 4.517358 2.435547 1.977696 35 H 8.057370 2.576268 4.533478 6.083367 5.788121 36 H 3.748025 6.102453 2.178262 3.367578 3.651474 37 H 2.408503 9.185860 7.625045 5.178570 5.086252 38 H 4.370052 10.876795 8.763088 7.110867 7.027084 39 H 6.720560 12.875822 10.421624 9.388150 9.293743 40 H 7.134581 11.670608 8.200222 9.014035 8.993447 41 H 4.953979 9.391377 5.925822 6.578385 6.593963 42 H 4.884250 6.213839 2.329951 3.293160 4.059226 43 H 3.905500 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017666 0.000000 10 N 15.521339 14.280695 13.506863 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784111 14.312970 13 C 3.585191 2.425727 1.439029 4.671427 12.095536 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635814 12.033020 16 C 4.138300 3.715542 3.436150 5.578209 12.897519 17 C 4.757053 4.279707 4.388904 6.619120 13.693694 18 C 5.456947 4.463543 4.867932 6.859412 13.674196 19 C 5.526810 4.016914 4.465652 6.151652 12.901874 20 C 4.936438 3.326760 3.467504 5.038747 12.098833 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696200 5.792292 4.838275 1.340324 8.877945 23 C 8.455288 7.935653 6.809324 2.298158 7.752017 24 C 8.845343 7.970600 6.993615 1.333216 6.837680 25 C 10.265274 9.271425 8.354730 2.431135 5.370336 26 C 11.273379 10.441003 9.440586 3.704971 4.818494 27 C 12.587587 11.656238 10.704676 4.844014 3.498975 28 C 12.977463 11.827705 10.998581 5.044046 2.586975 29 C 12.119044 10.814827 10.088300 4.204654 3.500518 30 C 10.751228 9.498057 8.739869 2.823619 4.818354 31 C 14.379801 13.175457 12.379169 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603862 14.047835 34 H 3.986475 4.119160 3.586333 5.784299 13.122813 35 H 6.247906 5.345057 5.864299 7.791817 14.362520 36 H 6.181414 4.673203 4.143823 2.546044 9.701612 37 H 9.188630 8.839946 7.658291 3.329761 7.685710 38 H 11.132362 10.508015 9.416588 4.059976 5.615696 39 H 13.392317 12.562951 11.561313 5.803264 3.480441 40 H 12.605003 11.152440 10.535509 4.841792 3.482103 41 H 10.143383 8.746085 8.096199 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748962 11.939036 43 H 4.000195 3.234112 2.078038 4.614606 11.875689 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080962 3.709536 3.552690 2.554554 1.394135 17 C 4.484300 4.662786 4.679485 3.816354 2.384609 18 C 4.846727 5.426297 5.059618 4.341483 2.786105 19 C 4.738313 5.332651 4.409823 3.854222 2.431254 20 C 4.279617 4.463512 3.140841 2.575029 1.390575 21 C 5.592011 4.604177 2.498406 1.472198 2.424267 22 C 6.771681 5.504810 3.566055 2.556313 3.607071 23 C 8.789599 7.190645 5.612024 4.708106 5.824185 24 C 8.969953 7.610519 5.671263 4.773333 5.745745 25 C 10.326184 9.035964 6.991589 6.140968 7.019850 26 C 11.444778 10.011470 8.102988 7.267983 8.220785 27 C 12.703121 11.331794 9.338384 8.525723 9.415225 28 C 12.949282 11.760141 9.600232 8.809931 9.569662 29 C 11.978224 10.948850 8.688752 7.912517 8.566132 30 C 10.639343 9.578974 7.349564 6.542394 7.238590 31 C 14.318977 13.167664 10.972408 10.203260 10.922439 32 H 1.077318 3.125869 4.441213 5.198784 4.726866 33 H 3.142801 1.075935 2.841031 3.309727 3.996248 34 H 4.281673 3.495585 3.790406 2.785532 2.174619 35 H 5.599717 6.360161 6.128324 5.423265 3.867540 36 H 5.842643 5.198210 2.903961 2.186777 2.666124 37 H 9.628325 7.918282 6.519013 5.651596 6.784247 38 H 11.430543 9.852893 8.139611 7.309685 8.353092 39 H 13.576571 12.120243 10.213662 9.408487 10.341510 40 H 12.356100 11.481280 9.143645 8.407656 8.940229 41 H 9.922872 9.026759 6.719905 5.935848 6.508854 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549210 4.676604 4.973371 4.270905 2.989840 22 C 4.494093 5.664223 6.081247 5.487405 4.281288 23 C 6.429540 7.627068 8.221848 7.786365 6.640500 24 C 6.543475 7.632162 7.996580 7.391344 6.289058 25 C 7.848119 8.849350 9.095740 8.427545 7.403947 26 C 8.959167 9.998067 10.338831 9.741053 8.707610 27 C 10.183656 11.160545 11.411613 10.768248 9.791994 28 C 10.425175 11.300920 11.382506 10.643292 9.750257 29 C 9.494057 10.304616 10.271432 9.460023 8.610634 30 C 8.171566 9.038189 9.071774 8.280080 7.361720 31 C 11.783898 12.612349 12.633540 11.873582 11.033582 32 H 4.727992 4.846750 5.039874 5.007648 4.812174 33 H 4.037109 5.143729 6.065545 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285805 8.490911 9.164014 8.798389 7.666069 38 H 8.994973 10.102164 10.580249 10.072920 8.995723 39 H 11.058393 12.059920 12.371560 11.771307 10.783245 40 H 9.913314 10.626441 10.454251 9.577043 8.820386 41 H 7.513255 8.310545 8.230674 7.364840 6.487233 42 H 4.061061 5.005065 5.089438 4.185910 2.943430 43 H 4.396166 5.619776 6.097687 5.469473 4.169043 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004959 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502425 7.732754 9.810358 9.939826 11.272997 33 H 4.633324 5.291254 6.670195 7.267152 8.716172 34 H 3.878535 4.599704 6.240147 6.583237 7.950682 35 H 6.010103 7.079278 9.170710 8.914653 9.955228 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704207 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465575 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865846 6.051869 5.870066 7.065282 43 H 2.813234 3.526816 5.232933 5.433384 6.755119 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425284 13.664632 13.857841 12.840621 11.518283 33 H 9.578636 10.929129 11.474803 10.773129 9.402137 34 H 8.946395 10.225483 10.606852 9.789130 8.447533 35 H 11.194592 12.223427 12.142978 11.015377 9.868596 36 H 6.234872 7.305222 7.293867 6.206410 4.909555 37 H 2.874554 4.204854 5.250214 5.291668 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260649 9.410576 9.524245 8.513315 7.227985 43 H 7.753527 9.007552 9.373740 8.572760 7.247293 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894422 4.154526 0.000000 34 H 11.991985 5.008645 3.572864 0.000000 35 H 13.351948 5.625598 7.021258 4.248734 0.000000 36 H 8.610157 6.653140 5.401912 4.511808 5.828156 37 H 6.580270 10.666581 7.292622 6.987967 10.097975 38 H 4.566925 12.444683 9.315161 8.853417 11.462991 39 H 2.665387 14.558782 11.651949 11.032063 13.184519 40 H 2.667073 13.164991 11.392960 10.308037 11.141452 41 H 4.583015 10.754252 8.960357 7.902971 9.013937 42 H 10.847425 4.578904 3.826683 4.525828 6.122990 43 H 10.749833 5.144614 2.779311 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585778 2.201810 0.000000 39 H 8.302168 4.645019 2.446183 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103904 4.788131 4.288538 4.944314 2.472272 42 H 2.671266 7.020530 8.426193 10.337871 8.855478 43 H 3.372047 6.051958 7.701619 9.822239 9.108624 41 42 43 41 H 0.000000 42 H 6.496044 0.000000 43 H 6.740285 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355789 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825434562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473516950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000015 0.000008 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2850. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2138 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2850. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2484 1704. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001085 -0.000000281 -0.000000508 2 9 -0.000001792 0.000002726 0.000000702 3 9 0.000000921 0.000000038 0.000000378 4 8 -0.000001552 0.000000083 -0.000000579 5 1 -0.000001721 0.000000651 -0.000000345 6 7 -0.000002462 -0.000000361 -0.000001141 7 7 -0.000000956 -0.000000567 -0.000000654 8 7 -0.000001256 -0.000000698 -0.000000816 9 7 0.000000619 -0.000000318 0.000000174 10 7 0.000003697 -0.000000765 0.000001054 11 6 -0.000001676 -0.000000366 -0.000000865 12 6 -0.000002171 -0.000000557 -0.000001181 13 6 -0.000000661 -0.000000884 -0.000000748 14 6 -0.000000647 -0.000000077 -0.000000336 15 6 -0.000000519 0.000000638 0.000000213 16 6 -0.000001328 0.000001364 0.000000149 17 6 -0.000001142 0.000002078 0.000000566 18 6 -0.000000303 0.000002049 0.000000948 19 6 0.000000332 0.000001416 0.000000796 20 6 0.000000207 0.000000762 0.000000428 21 6 0.000000003 -0.000000150 -0.000000046 22 6 -0.000000095 -0.000000212 -0.000000091 23 6 -0.000000506 -0.000000312 -0.000000378 24 6 0.000000444 -0.000000383 -0.000000087 25 6 0.000001120 -0.000000480 0.000000202 26 6 0.000000911 -0.000000582 0.000000018 27 6 0.000001573 -0.000000761 0.000000255 28 6 0.000002456 -0.000000623 0.000000632 29 6 0.000002690 -0.000000427 0.000000740 30 6 0.000002016 -0.000000422 0.000000572 31 6 0.000003111 -0.000000645 0.000001014 32 1 -0.000001663 -0.000000209 -0.000000762 33 1 -0.000002563 -0.000000638 -0.000001337 34 1 -0.000001915 0.000001407 -0.000000031 35 1 -0.000000206 0.000002628 0.000001281 36 1 0.000000692 -0.000000168 0.000000170 37 1 -0.000000822 -0.000000386 -0.000000569 38 1 0.000000212 -0.000000624 -0.000000229 39 1 0.000001392 -0.000000774 0.000000171 40 1 0.000003360 -0.000000426 0.000001113 41 1 0.000002170 -0.000000302 0.000000712 42 1 0.000000001 -0.000001073 -0.000000546 43 1 -0.000000889 -0.000001373 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000030 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= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.57901760D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 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2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 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D45 0.10490 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02666 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20632 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 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0.00000 -0.00007 -0.00007 0.06410 D82 -3.07637 -0.00000 0.00000 -0.00006 -0.00006 -3.07643 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.284284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233585 5.343780 7.762173 2 9 0 -0.194419 7.364139 1.412236 3 9 0 2.991346 10.101034 4.849270 4 8 0 2.755403 5.899210 5.089574 5 1 0 1.812204 5.708047 5.018234 6 7 0 4.877954 6.224335 1.533467 7 7 0 4.822018 8.232284 2.564647 8 7 0 4.703354 7.230571 3.463959 9 7 0 1.900432 7.716658 8.766761 10 7 0 -0.131181 9.169927 15.925971 11 6 0 4.927755 7.576519 1.427345 12 6 0 4.727060 6.045541 2.830282 13 6 0 4.437396 7.514123 4.849480 14 6 0 2.941744 7.292270 5.172582 15 6 0 2.057498 8.057051 4.146138 16 6 0 1.276718 7.346030 3.235949 17 6 0 0.554439 8.056561 2.294875 18 6 0 0.537338 9.448212 2.270993 19 6 0 1.343635 10.155230 3.146617 20 6 0 2.095430 9.442812 4.036933 21 6 0 2.587100 7.820919 6.500032 22 6 0 2.230958 7.104865 7.620929 23 6 0 1.795347 5.502574 9.373657 24 6 0 1.660196 6.847936 9.749143 25 6 0 1.278789 7.323853 11.084018 26 6 0 1.083373 6.438391 12.146889 27 6 0 0.720654 6.909105 13.394986 28 6 0 0.549303 8.281627 13.593525 29 6 0 0.744383 9.176115 12.536726 30 6 0 1.106525 8.695390 11.293538 31 6 0 0.173840 8.771806 14.881145 32 1 0 5.052057 8.090981 0.488999 33 1 0 4.635080 5.108513 3.351008 34 1 0 1.258578 6.267401 3.203880 35 1 0 -0.148984 9.934282 1.583854 36 1 0 2.595206 8.894972 6.619389 37 1 0 1.646573 4.628499 9.985834 38 1 0 1.216283 5.374981 12.012053 39 1 0 0.571020 6.221918 14.214357 40 1 0 0.611075 10.236054 12.695262 41 1 0 1.258975 9.376332 10.469676 42 1 0 4.715621 8.544817 5.032919 43 1 0 5.023342 6.850341 5.481698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092162 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799902 4.446617 4.551622 0.965017 0.000000 6 N 6.823844 5.200271 5.438992 4.154134 4.670009 7 N 6.485192 5.219805 3.473196 4.011158 4.631506 8 N 5.304185 5.311835 3.617957 2.865251 3.618370 9 N 2.598218 7.655176 4.714030 4.189964 4.253676 10 N 9.320897 14.625778 11.546014 11.681501 11.607760 11 C 7.236969 5.126597 4.672518 4.576506 5.108066 12 C 5.570765 5.288715 4.851395 3.002206 3.660249 13 C 4.248641 5.769823 2.963642 2.344076 3.190928 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524219 3.609083 2.354641 2.456302 2.517646 16 C 5.040963 2.343182 3.623920 2.777719 2.479168 17 C 6.330091 1.348810 4.079622 4.160378 3.809747 18 C 7.062342 2.369872 3.618818 5.045753 4.812634 19 C 6.726472 3.628206 2.370003 4.886909 4.847674 20 C 5.540628 4.056270 1.376884 3.755094 3.871904 21 C 2.802533 5.816457 2.843828 2.389704 2.694517 22 C 1.766743 6.670648 4.151784 2.852438 2.983367 23 C 1.677543 8.414798 6.560970 4.408219 4.360300 24 C 2.557209 8.556290 6.030204 4.879667 4.868671 25 C 3.983338 9.783421 7.036879 6.335878 6.299928 26 C 4.663357 10.850002 8.385140 7.272695 7.202939 27 C 6.038857 12.026251 9.400729 8.610456 8.532526 28 C 6.743325 12.238411 9.259364 9.102745 9.041784 29 C 6.300863 11.310123 8.062339 8.381073 8.348381 30 C 4.997409 10.055090 6.859809 7.001899 6.985818 31 C 8.165395 13.547275 10.504461 10.525737 10.456953 32 H 8.269822 5.376447 5.224826 5.589613 6.057144 33 H 5.028012 5.671926 5.465521 2.679739 3.332824 34 H 4.752026 2.554217 4.517359 2.435547 1.977690 35 H 8.057356 2.576267 4.533478 6.083366 5.788117 36 H 3.748025 6.102451 2.178264 3.367578 3.651477 37 H 2.408501 9.185835 7.625047 5.178568 5.086247 38 H 4.370053 10.876716 8.763098 7.110866 7.027059 39 H 6.720560 12.875748 10.421631 9.388149 9.293723 40 H 7.134582 11.670622 8.200215 9.014036 8.993460 41 H 4.953980 9.391406 5.925814 6.578387 6.593982 42 H 4.884257 6.213843 2.329950 3.293160 4.059226 43 H 3.905513 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017671 0.000000 10 N 15.521344 14.280698 13.506871 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204864 1.344026 6.784116 14.312978 13 C 3.585191 2.425727 1.439029 4.671434 12.095546 14 C 4.258234 3.349684 2.454887 3.765974 11.340363 15 C 4.259093 3.189732 2.854644 4.635806 12.033008 16 C 4.138302 3.715540 3.436153 5.578196 12.897498 17 C 4.757055 4.279706 4.388907 6.619105 13.693664 18 C 5.456947 4.463541 4.867934 6.859396 13.674165 19 C 5.526808 4.016910 4.465652 6.151641 12.901852 20 C 4.936435 3.326754 3.467503 5.038740 12.098821 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838279 1.340324 8.877945 23 C 8.455294 7.935658 6.809333 2.298158 7.752019 24 C 8.845348 7.970604 6.993623 1.333216 6.837680 25 C 10.265279 9.271429 8.354738 2.431134 5.370337 26 C 11.273394 10.441019 9.440609 3.704972 4.818495 27 C 12.587601 11.656253 10.704697 4.844015 3.498975 28 C 12.977468 11.827708 10.998590 5.044045 2.586975 29 C 12.119040 10.814818 10.088295 4.204652 3.500519 30 C 10.751223 9.498047 8.739862 2.823616 4.818354 31 C 14.379806 13.175461 12.379178 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146509 3.226647 2.126159 6.603870 14.047848 34 H 3.986479 4.119161 3.586337 5.784286 13.122793 35 H 6.247908 5.345056 5.864302 7.791799 14.362482 36 H 6.181411 4.673198 4.143821 2.546044 9.701611 37 H 9.188636 8.839951 7.658299 3.329761 7.685715 38 H 11.132386 10.508044 9.416623 4.059979 5.615695 39 H 13.392336 12.562973 11.561342 5.803265 3.480441 40 H 12.604992 11.152422 10.535494 4.841789 3.482104 41 H 10.143369 8.746063 8.096179 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748970 11.939047 43 H 4.000194 3.234113 2.078038 4.614619 11.875707 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198132 1.546153 0.000000 15 C 3.982602 3.592243 2.540350 1.555754 0.000000 16 C 4.080961 3.709541 3.552693 2.554555 1.394135 17 C 4.484299 4.662791 4.679487 3.816355 2.384609 18 C 4.846724 5.426301 5.059620 4.341483 2.786105 19 C 4.738308 5.332652 4.409825 3.854222 2.431254 20 C 4.279611 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424264 22 C 6.771681 5.504815 3.566061 2.556314 3.607065 23 C 8.789603 7.190654 5.612034 4.708107 5.824177 24 C 8.969956 7.610527 5.671273 4.773333 5.745736 25 C 10.326187 9.035973 6.991599 6.140968 7.019840 26 C 11.444791 10.011491 8.103015 7.267986 8.220767 27 C 12.703133 11.331813 9.338409 8.525725 9.415207 28 C 12.949284 11.760150 9.600242 8.809931 9.569651 29 C 11.978216 10.948847 8.688746 7.912515 8.566128 30 C 10.639335 9.578970 7.349556 6.542391 7.238588 31 C 14.318979 13.167673 10.972419 10.203260 10.922428 32 H 1.077318 3.125869 4.441213 5.198780 4.726860 33 H 3.142801 1.075935 2.841031 3.309730 3.996253 34 H 4.281673 3.495591 3.790409 2.785532 2.174619 35 H 5.599716 6.360165 6.128326 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666123 37 H 9.628329 7.918290 6.519022 5.651596 6.784238 38 H 11.430566 9.852924 8.139653 7.309691 8.353069 39 H 13.576589 12.120269 10.213695 9.408490 10.341488 40 H 12.356084 11.481270 9.143628 8.407652 8.940231 41 H 9.922854 9.026745 6.719880 5.935843 6.508862 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549206 4.676600 4.973367 4.270903 2.989838 22 C 4.494083 5.664211 6.081236 5.487398 4.281283 23 C 6.429524 7.627048 8.221830 7.786352 6.640493 24 C 6.543459 7.632142 7.996560 7.391330 6.289050 25 C 7.848101 8.849326 9.095716 8.427528 7.403937 26 C 8.959132 9.998021 10.338786 9.741023 8.707594 27 C 10.183621 11.160499 11.411568 10.768217 9.791977 28 C 10.425155 11.300893 11.382478 10.643272 9.750246 29 C 9.494053 10.304610 10.271426 9.460017 8.610629 30 C 8.171566 9.038188 9.071772 8.280078 7.361718 31 C 11.783878 12.612320 12.633511 11.873560 11.033570 32 H 4.727988 4.846745 5.039868 5.007640 4.812165 33 H 4.037117 5.143737 6.065551 6.028660 5.070155 34 H 1.079258 2.126780 3.392347 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947822 4.854800 4.842463 3.900619 2.686816 37 H 7.285789 8.490890 9.163995 8.798376 7.666062 38 H 8.994926 10.102102 10.580190 10.072882 8.995704 39 H 11.058349 12.059861 12.371502 11.771268 10.783225 40 H 9.913321 10.626451 10.454259 9.577046 8.820386 41 H 7.513272 8.310568 8.230695 7.364853 6.487238 42 H 4.061065 5.005069 5.089441 4.185912 2.943431 43 H 4.396168 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537602 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678730 4.211372 32 H 6.502421 7.732752 9.810360 9.939827 11.272997 33 H 4.633328 5.291262 6.670208 7.267163 8.716184 34 H 3.878532 4.599695 6.240131 6.583221 7.950665 35 H 6.010098 7.079266 9.170687 8.914630 9.955199 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819434 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827425 2.704205 2.736315 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902660 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684596 3.865851 6.051880 5.870076 7.065293 43 H 2.813237 3.526826 5.232951 5.433401 6.755137 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425294 13.664640 13.857841 12.840612 11.518273 33 H 9.578660 10.929152 11.474815 10.773130 9.402137 34 H 8.946360 10.225448 10.606833 9.789128 8.447534 35 H 11.194538 12.223371 12.142944 11.015368 9.868593 36 H 6.234877 7.305226 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260680 9.410604 9.524256 8.513307 7.227973 43 H 7.753569 9.007591 9.373758 8.572755 7.247285 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894434 4.154526 0.000000 34 H 11.991965 5.008643 3.572874 0.000000 35 H 13.351911 5.625593 7.021265 4.248733 0.000000 36 H 8.610156 6.653135 5.401914 4.511807 5.828153 37 H 6.580274 10.666583 7.292633 6.987950 10.097952 38 H 4.566924 12.444702 9.315196 8.853368 11.462920 39 H 2.665387 14.558797 11.651979 11.032018 13.184448 40 H 2.667073 13.164974 11.392953 10.308046 11.141461 41 H 4.583015 10.754233 8.960346 7.902990 9.013962 42 H 10.847435 4.578905 3.826682 4.525832 6.122994 43 H 10.749851 5.144615 2.779308 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585787 2.201806 0.000000 39 H 8.302174 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103893 4.788137 4.288538 4.944314 2.472272 42 H 2.671265 7.020539 8.426241 10.337910 8.855455 43 H 3.372047 6.051974 7.701683 9.822292 9.108604 41 42 43 41 H 0.000000 42 H 6.496010 0.000000 43 H 6.740253 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355784 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0829112432 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0477194789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000061 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2687 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1926 1809. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001099 -0.000000185 -0.000000581 2 9 -0.000001819 0.000002692 0.000000625 3 9 0.000000813 -0.000000091 0.000000294 4 8 -0.000001509 0.000000068 -0.000000601 5 1 -0.000001736 0.000000666 -0.000000309 6 7 -0.000002440 -0.000000308 -0.000001213 7 7 -0.000000884 -0.000000536 -0.000000638 8 7 -0.000001328 -0.000000771 -0.000000992 9 7 0.000000671 -0.000000226 0.000000075 10 7 0.000003717 -0.000000763 0.000001052 11 6 -0.000001711 -0.000000374 -0.000000843 12 6 -0.000002132 -0.000000555 -0.000001004 13 6 -0.000000694 -0.000000864 -0.000000619 14 6 -0.000000808 -0.000000065 -0.000000252 15 6 -0.000000553 0.000000742 0.000000108 16 6 -0.000001241 0.000001402 0.000000210 17 6 -0.000001118 0.000002129 0.000000654 18 6 -0.000000302 0.000002068 0.000000939 19 6 0.000000391 0.000001238 0.000000871 20 6 0.000000305 0.000000817 0.000000505 21 6 0.000000054 -0.000000178 -0.000000190 22 6 -0.000000035 -0.000000247 -0.000000144 23 6 -0.000000470 -0.000000423 -0.000000406 24 6 0.000000381 -0.000000373 0.000000075 25 6 0.000001116 -0.000000409 0.000000188 26 6 0.000000905 -0.000000592 0.000000094 27 6 0.000001579 -0.000000621 0.000000286 28 6 0.000002484 -0.000000649 0.000000601 29 6 0.000002650 -0.000000497 0.000000848 30 6 0.000001988 -0.000000426 0.000000573 31 6 0.000003104 -0.000000680 0.000000912 32 1 -0.000001652 -0.000000214 -0.000000770 33 1 -0.000002591 -0.000000651 -0.000001342 34 1 -0.000001935 0.000001423 -0.000000041 35 1 -0.000000233 0.000002659 0.000001248 36 1 0.000000685 -0.000000170 0.000000193 37 1 -0.000000851 -0.000000436 -0.000000518 38 1 0.000000253 -0.000000652 -0.000000237 39 1 0.000001420 -0.000000775 0.000000171 40 1 0.000003339 -0.000000436 0.000001099 41 1 0.000002143 -0.000000291 0.000000693 42 1 -0.000000009 -0.000001070 -0.000000559 43 1 -0.000000849 -0.000001376 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003717 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000029 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= -1.91D-11 DEPred=-1.28D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.31306684D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00001 -0.00001 -2.84920 D6 -0.76899 -0.00000 0.00000 -0.00001 -0.00001 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75916 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10490 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00001 0.00001 1.20632 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00001 0.00001 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00001 -0.00001 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08790 0.00000 0.00000 0.00005 0.00005 -3.08784 D80 0.05476 0.00000 0.00000 0.00005 0.00005 0.05481 D81 0.06410 0.00000 0.00000 0.00006 0.00006 0.06416 D82 -3.07643 0.00000 0.00000 0.00006 0.00006 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.016764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233562 5.343779 7.762169 2 9 0 -0.194403 7.364166 1.412208 3 9 0 2.991350 10.101033 4.849275 4 8 0 2.755378 5.899210 5.089569 5 1 0 1.812177 5.708054 5.018229 6 7 0 4.877958 6.224323 1.533476 7 7 0 4.822034 8.232271 2.564659 8 7 0 4.703349 7.230558 3.463968 9 7 0 1.900423 7.716658 8.766761 10 7 0 -0.131158 9.169923 15.925981 11 6 0 4.927774 7.576507 1.427356 12 6 0 4.727049 6.045529 2.830290 13 6 0 4.437385 7.514111 4.849488 14 6 0 2.941729 7.292269 5.172580 15 6 0 2.057496 8.057057 4.146131 16 6 0 1.276719 7.346044 3.235934 17 6 0 0.554452 8.056581 2.294856 18 6 0 0.537360 9.448232 2.270976 19 6 0 1.343654 10.155243 3.146608 20 6 0 2.095437 9.442819 4.036930 21 6 0 2.587084 7.820918 6.500030 22 6 0 2.230941 7.104865 7.620927 23 6 0 1.795331 5.502574 9.373655 24 6 0 1.660188 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083436 6.438395 12.146906 27 6 0 0.720723 6.909108 13.395005 28 6 0 0.549313 8.281625 13.593531 29 6 0 0.744329 9.176108 12.536716 30 6 0 1.106466 8.695384 11.293527 31 6 0 0.173857 8.771802 14.881153 32 1 0 5.052091 8.090968 0.489012 33 1 0 4.635053 5.108501 3.351014 34 1 0 1.258572 6.267415 3.203863 35 1 0 -0.148953 9.934309 1.583832 36 1 0 2.595193 8.894971 6.619388 37 1 0 1.646550 4.628499 9.985832 38 1 0 1.216397 5.374989 12.012081 39 1 0 0.571141 6.221924 14.214389 40 1 0 0.610975 10.236043 12.695243 41 1 0 1.258866 9.376323 10.469653 42 1 0 4.715615 8.544803 5.032929 43 1 0 5.023323 6.850325 5.481710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092177 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799905 4.446623 4.551622 0.965017 0.000000 6 N 6.823840 5.200268 5.438997 4.154136 4.670016 7 N 6.485189 5.219807 3.473204 4.011161 4.631513 8 N 5.304179 5.311831 3.617961 2.865251 3.618373 9 N 2.598219 7.655193 4.714028 4.189964 4.253677 10 N 9.320896 14.625811 11.546014 11.681501 11.607762 11 C 7.236968 5.126599 4.672525 4.576509 5.108075 12 C 5.570759 5.288710 4.851398 3.002205 3.660252 13 C 4.248633 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951780 15 C 4.524225 3.609083 2.354640 2.456302 2.517649 16 C 5.040974 2.343182 3.623920 2.777719 2.479174 17 C 6.330104 1.348810 4.079622 4.160378 3.809752 18 C 7.062353 2.369872 3.618818 5.045753 4.812638 19 C 6.726479 3.628205 2.370003 4.886908 4.847676 20 C 5.540633 4.056271 1.376884 3.755094 3.871906 21 C 2.802533 5.816461 2.843826 2.389704 2.694515 22 C 1.766743 6.670661 4.151782 2.852439 2.983367 23 C 1.677543 8.414820 6.560968 4.408220 4.360303 24 C 2.557208 8.556312 6.030202 4.879667 4.868674 25 C 3.983337 9.783447 7.036878 6.335879 6.299930 26 C 4.663357 10.850054 8.385135 7.272697 7.202951 27 C 6.038856 12.026303 9.400725 8.610457 8.532537 28 C 6.743324 12.238442 9.259363 9.102746 9.041786 29 C 6.300862 11.310130 8.062342 8.381073 8.348374 30 C 4.997409 10.055091 6.859812 7.001899 6.985809 31 C 8.165394 13.547307 10.504461 10.525737 10.456956 32 H 8.269822 5.376452 5.224835 5.589617 6.057155 33 H 5.028002 5.671917 5.465521 2.679734 3.332821 34 H 4.752037 2.554217 4.517358 2.435547 1.977698 35 H 8.057368 2.576268 4.533478 6.083367 5.788121 36 H 3.748025 6.102453 2.178262 3.367578 3.651474 37 H 2.408502 9.185858 7.625046 5.178570 5.086251 38 H 4.370052 10.876786 8.763089 7.110867 7.027080 39 H 6.720560 12.875815 10.421625 9.388150 9.293739 40 H 7.134581 11.670612 8.200221 9.014036 8.993448 41 H 4.953979 9.391383 5.925821 6.578386 6.593965 42 H 4.884250 6.213840 2.329950 3.293160 4.059226 43 H 3.905501 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017666 0.000000 10 N 15.521340 14.280694 13.506864 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784111 14.312971 13 C 3.585191 2.425727 1.439029 4.671427 12.095536 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189737 2.854643 4.635814 12.033019 16 C 4.138301 3.715543 3.436151 5.578208 12.897518 17 C 4.757055 4.279709 4.388905 6.619119 13.693691 18 C 5.456948 4.463546 4.867933 6.859410 13.674192 19 C 5.526810 4.016916 4.465652 6.151650 12.901872 20 C 4.936437 3.326760 3.467504 5.038746 12.098832 21 C 5.697708 4.544377 3.747636 2.370747 9.902384 22 C 6.696201 5.792292 4.838275 1.340324 8.877945 23 C 8.455289 7.935654 6.809325 2.298158 7.752018 24 C 8.845345 7.970600 6.993616 1.333216 6.837680 25 C 10.265275 9.271425 8.354730 2.431135 5.370336 26 C 11.273381 10.441005 9.440589 3.704971 4.818495 27 C 12.587589 11.656239 10.704678 4.844014 3.498975 28 C 12.977464 11.827705 10.998582 5.044045 2.586975 29 C 12.119044 10.814825 10.088299 4.204654 3.500518 30 C 10.751227 9.498055 8.739867 2.823618 4.818354 31 C 14.379802 13.175457 12.379170 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603863 14.047837 34 H 3.986477 4.119162 3.586334 5.784298 13.122812 35 H 6.247909 5.345060 5.864300 7.791815 14.362516 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188632 8.839947 7.658292 3.329761 7.685711 38 H 11.132365 10.508019 9.416592 4.059976 5.615696 39 H 13.392320 12.562953 11.561317 5.803264 3.480441 40 H 12.605002 11.152437 10.535507 4.841792 3.482103 41 H 10.143381 8.746082 8.096196 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748962 11.939036 43 H 4.000195 3.234111 2.078038 4.614607 11.875690 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982607 3.592241 2.540349 1.555753 0.000000 16 C 4.080964 3.709536 3.552691 2.554554 1.394135 17 C 4.484303 4.662787 4.679486 3.816354 2.384609 18 C 4.846729 5.426298 5.059619 4.341483 2.786106 19 C 4.738314 5.332651 4.409824 3.854222 2.431254 20 C 4.279617 4.463512 3.140841 2.575029 1.390575 21 C 5.592011 4.604177 2.498406 1.472198 2.424267 22 C 6.771681 5.504811 3.566055 2.556314 3.607071 23 C 8.789600 7.190646 5.612025 4.708107 5.824185 24 C 8.969954 7.610520 5.671264 4.773333 5.745744 25 C 10.326184 9.035965 6.991589 6.140968 7.019849 26 C 11.444780 10.011473 8.102990 7.267983 8.220783 27 C 12.703122 11.331796 9.338387 8.525723 9.415223 28 C 12.949282 11.760142 9.600232 8.809931 9.569661 29 C 11.978223 10.948849 8.688750 7.912517 8.566132 30 C 10.639342 9.578973 7.349562 6.542393 7.238590 31 C 14.318977 13.167665 10.972409 10.203260 10.922439 32 H 1.077318 3.125869 4.441213 5.198784 4.726866 33 H 3.142801 1.075935 2.841031 3.309727 3.996248 34 H 4.281675 3.495586 3.790406 2.785532 2.174619 35 H 5.599721 6.360162 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918283 6.519013 5.651596 6.784246 38 H 11.430547 9.852897 8.139616 7.309685 8.353090 39 H 13.576574 12.120247 10.213665 9.408487 10.341508 40 H 12.356097 11.481278 9.143642 8.407655 8.940230 41 H 9.922870 9.026757 6.719901 5.935848 6.508856 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150328 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676604 4.973371 4.270905 2.989840 22 C 4.494093 5.664222 6.081246 5.487405 4.281287 23 C 6.429539 7.627066 8.221846 7.786363 6.640499 24 C 6.543474 7.632161 7.996578 7.391342 6.289057 25 C 7.848118 8.849348 9.095737 8.427543 7.403946 26 C 8.959164 9.998063 10.338826 9.741049 8.707608 27 C 10.183653 11.160540 11.411608 10.768244 9.791992 28 C 10.425174 11.300917 11.382503 10.643290 9.750256 29 C 9.494058 10.304616 10.271432 9.460023 8.610633 30 C 8.171567 9.038190 9.071774 8.280080 7.361720 31 C 11.783897 12.612346 12.633537 11.873579 11.033581 32 H 4.727994 4.846753 5.039877 5.007649 4.812174 33 H 4.037109 5.143729 6.065545 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842464 3.900620 2.686816 37 H 7.285804 8.490909 9.164012 8.798387 7.666068 38 H 8.994968 10.102157 10.580242 10.072915 8.995720 39 H 11.058389 12.059914 12.371553 11.771302 10.783243 40 H 9.913316 10.626443 10.454253 9.577044 8.820386 41 H 7.513258 8.310549 8.230677 7.364841 6.487234 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502425 7.732754 9.810360 9.939827 11.272997 33 H 4.633324 5.291255 6.670197 7.267153 8.716174 34 H 3.878535 4.599704 6.240147 6.583236 7.950681 35 H 6.010102 7.079277 9.170707 8.914651 9.955224 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184178 4.827422 2.704206 2.736313 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865845 6.051870 5.870066 7.065282 43 H 2.813235 3.526816 5.232935 5.433385 6.755121 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444858 1.428010 2.446484 3.707649 32 H 12.425286 13.664633 13.857841 12.840620 11.518282 33 H 9.578639 10.929132 11.474805 10.773129 9.402137 34 H 8.946392 10.225480 10.606851 9.789132 8.447534 35 H 11.194586 12.223420 12.142974 11.015376 9.868596 36 H 6.234873 7.305223 7.293867 6.206409 4.909554 37 H 2.874554 4.204854 5.250214 5.291669 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260652 9.410578 9.524245 8.513313 7.227982 43 H 7.753531 9.007556 9.373741 8.572758 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894424 4.154526 0.000000 34 H 11.991984 5.008647 3.572864 0.000000 35 H 13.351943 5.625602 7.021258 4.248734 0.000000 36 H 8.610157 6.653140 5.401912 4.511808 5.828155 37 H 6.580270 10.666582 7.292623 6.987966 10.097972 38 H 4.566925 12.444686 9.315166 8.853412 11.462982 39 H 2.665387 14.558785 11.651953 11.032059 13.184510 40 H 2.667073 13.164988 11.392959 10.308040 11.141454 41 H 4.583015 10.754250 8.960355 7.902975 9.013940 42 H 10.847425 4.578904 3.826683 4.525829 6.122991 43 H 10.749834 5.144614 2.779311 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585779 2.201810 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530820 6.313309 4.946017 4.292149 0.000000 41 H 4.103902 4.788132 4.288538 4.944315 2.472272 42 H 2.671266 7.020530 8.426198 10.337875 8.855474 43 H 3.372047 6.051960 7.701627 9.822245 9.108620 41 42 43 41 H 0.000000 42 H 6.496038 0.000000 43 H 6.740280 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0824915938 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0472998350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000053 0.000029 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3314 2647. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 5 cycles NFock= 5 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 -0.000001074 -0.000000287 -0.000000520 2 9 -0.000001814 0.000002714 0.000000688 3 9 0.000000943 0.000000076 0.000000399 4 8 -0.000001628 0.000000094 -0.000000563 5 1 -0.000001666 0.000000646 -0.000000363 6 7 -0.000002472 -0.000000386 -0.000001092 7 7 -0.000000987 -0.000000586 -0.000000679 8 7 -0.000001219 -0.000000648 -0.000000745 9 7 0.000000619 -0.000000320 0.000000138 10 7 0.000003678 -0.000000754 0.000001087 11 6 -0.000001651 -0.000000358 -0.000000841 12 6 -0.000002195 -0.000000584 -0.000001281 13 6 -0.000000653 -0.000000874 -0.000000783 14 6 -0.000000638 -0.000000038 -0.000000349 15 6 -0.000000573 0.000000690 0.000000169 16 6 -0.000001262 0.000001396 0.000000249 17 6 -0.000001135 0.000001974 0.000000558 18 6 -0.000000309 0.000002087 0.000000924 19 6 0.000000393 0.000001531 0.000000852 20 6 0.000000148 0.000000586 0.000000398 21 6 -0.000000023 -0.000000147 0.000000037 22 6 -0.000000092 -0.000000166 -0.000000158 23 6 -0.000000509 -0.000000331 -0.000000377 24 6 0.000000457 -0.000000353 -0.000000107 25 6 0.000001110 -0.000000493 0.000000236 26 6 0.000000910 -0.000000591 0.000000028 27 6 0.000001563 -0.000000711 0.000000279 28 6 0.000002431 -0.000000587 0.000000699 29 6 0.000002681 -0.000000461 0.000000775 30 6 0.000002011 -0.000000386 0.000000594 31 6 0.000003171 -0.000000703 0.000000866 32 1 -0.000001664 -0.000000208 -0.000000754 33 1 -0.000002553 -0.000000626 -0.000001338 34 1 -0.000001909 0.000001421 -0.000000032 35 1 -0.000000214 0.000002627 0.000001266 36 1 0.000000702 -0.000000222 0.000000161 37 1 -0.000000821 -0.000000405 -0.000000556 38 1 0.000000219 -0.000000628 -0.000000229 39 1 0.000001405 -0.000000768 0.000000156 40 1 0.000003355 -0.000000441 0.000001101 41 1 0.000002163 -0.000000307 0.000000702 42 1 0.000000003 -0.000001103 -0.000000551 43 1 -0.000000900 -0.000001371 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000025 Search for a local minimum. Step number 215 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 1.46D-11 DEPred=-1.02D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-7.88144119D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 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0.00000 0.00000 1.01783 D45 0.10490 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20632 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11473 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00004 -0.00004 -3.08788 D80 0.05481 -0.00000 0.00000 -0.00004 -0.00004 0.05478 D81 0.06416 -0.00000 0.00000 -0.00004 -0.00004 0.06411 D82 -3.07637 -0.00000 0.00000 -0.00004 -0.00004 -3.07641 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.431470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233578 5.343780 7.762171 2 9 0 -0.194413 7.364146 1.412226 3 9 0 2.991345 10.101034 4.849271 4 8 0 2.755395 5.899211 5.089573 5 1 0 1.812195 5.708049 5.018232 6 7 0 4.877955 6.224331 1.533470 7 7 0 4.822022 8.232280 2.564651 8 7 0 4.703352 7.230568 3.463962 9 7 0 1.900429 7.716658 8.766761 10 7 0 -0.131174 9.169926 15.925974 11 6 0 4.927760 7.576515 1.427349 12 6 0 4.727056 6.045537 2.830286 13 6 0 4.437392 7.514120 4.849483 14 6 0 2.941739 7.292270 5.172581 15 6 0 2.057497 8.057053 4.146135 16 6 0 1.276719 7.346034 3.235943 17 6 0 0.554444 8.056566 2.294868 18 6 0 0.537345 9.448217 2.270986 19 6 0 1.343640 10.155234 3.146613 20 6 0 2.095431 9.442814 4.036932 21 6 0 2.587094 7.820919 6.500032 22 6 0 2.230952 7.104865 7.620928 23 6 0 1.795343 5.502574 9.373657 24 6 0 1.660194 6.847937 9.749143 25 6 0 1.278788 7.323853 11.084018 26 6 0 1.083390 6.438392 12.146894 27 6 0 0.720674 6.909106 13.394991 28 6 0 0.549306 8.281626 13.593527 29 6 0 0.744369 9.176113 12.536724 30 6 0 1.106510 8.695388 11.293536 31 6 0 0.173846 8.771805 14.881148 32 1 0 5.052067 8.090977 0.489003 33 1 0 4.635072 5.108510 3.351011 34 1 0 1.258577 6.267405 3.203874 35 1 0 -0.148974 9.934289 1.583845 36 1 0 2.595201 8.894972 6.619389 37 1 0 1.646567 4.628499 9.985833 38 1 0 1.216314 5.374983 12.012061 39 1 0 0.571054 6.221919 14.214366 40 1 0 0.611049 10.236051 12.695258 41 1 0 1.258946 9.376329 10.469671 42 1 0 4.715619 8.544814 5.032922 43 1 0 5.023336 6.850337 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446618 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154134 4.670010 7 N 6.485191 5.219805 3.473199 4.011159 4.631507 8 N 5.304183 5.311833 3.617959 2.865251 3.618371 9 N 2.598218 7.655182 4.714029 4.189964 4.253677 10 N 9.320897 14.625790 11.546014 11.681500 11.607761 11 C 7.236968 5.126596 4.672521 4.576506 5.108068 12 C 5.570763 5.288713 4.851397 3.002206 3.660249 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354640 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479170 17 C 6.330096 1.348810 4.079622 4.160378 3.809748 18 C 7.062346 2.369872 3.618818 5.045753 4.812635 19 C 6.726475 3.628206 2.370003 4.886909 4.847675 20 C 5.540630 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670653 4.151783 2.852438 2.983367 23 C 1.677543 8.414806 6.560969 4.408219 4.360302 24 C 2.557209 8.556298 6.030203 4.879666 4.868672 25 C 3.983338 9.783431 7.036878 6.335878 6.299929 26 C 4.663357 10.850019 8.385138 7.272696 7.202943 27 C 6.038856 12.026268 9.400728 8.610456 8.532529 28 C 6.743324 12.238423 9.259363 9.102745 9.041785 29 C 6.300863 11.310128 8.062339 8.381072 8.348380 30 C 4.997409 10.055093 6.859809 7.001899 6.985816 31 C 8.165395 13.547287 10.504461 10.525737 10.456954 32 H 8.269822 5.376446 5.224830 5.589614 6.057147 33 H 5.028008 5.671923 5.465522 2.679738 3.332823 34 H 4.752030 2.554217 4.517359 2.435547 1.977692 35 H 8.057360 2.576267 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185843 7.625047 5.178569 5.086248 38 H 4.370052 10.876738 8.763095 7.110866 7.027065 39 H 6.720560 12.875769 10.421629 9.388149 9.293728 40 H 7.134582 11.670622 8.200216 9.014036 8.993458 41 H 4.953980 9.391402 5.925816 6.578386 6.593978 42 H 4.884255 6.213841 2.329950 3.293160 4.059226 43 H 3.905509 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095542 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854643 4.635809 12.033012 16 C 4.138301 3.715540 3.436152 5.578201 12.897505 17 C 4.757054 4.279706 4.388906 6.619110 13.693674 18 C 5.456947 4.463541 4.867933 6.859401 13.674175 19 C 5.526809 4.016911 4.465652 6.151645 12.901860 20 C 4.936436 3.326756 3.467504 5.038743 12.098825 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455292 7.935657 6.809330 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265277 9.271428 8.354735 2.431134 5.370337 26 C 11.273390 10.441015 9.440603 3.704972 4.818495 27 C 12.587597 11.656249 10.704691 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119041 10.814820 10.088295 4.204653 3.500519 30 C 10.751223 9.498049 8.739863 2.823617 4.818354 31 C 14.379804 13.175460 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047843 34 H 3.986477 4.119160 3.586335 5.784291 13.122800 35 H 6.247908 5.345056 5.864301 7.791805 14.362495 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685714 38 H 11.132379 10.508037 9.416614 4.059978 5.615695 39 H 13.392331 12.562968 11.561334 5.803265 3.480441 40 H 12.604995 11.152426 10.535497 4.841790 3.482104 41 H 10.143372 8.746068 8.096183 2.462907 5.634384 42 H 4.202042 2.490254 2.046712 4.748967 11.939043 43 H 4.000194 3.234113 2.078038 4.614615 11.875701 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709539 3.552692 2.554554 1.394135 17 C 4.484299 4.662789 4.679486 3.816354 2.384609 18 C 4.846725 5.426300 5.059619 4.341483 2.786105 19 C 4.738310 5.332652 4.409824 3.854222 2.431255 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504813 3.566059 2.556314 3.607067 23 C 8.789601 7.190651 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991596 6.140968 7.019843 26 C 11.444788 10.011485 8.103007 7.267985 8.220772 27 C 12.703129 11.331808 9.338402 8.525724 9.415212 28 C 12.949284 11.760147 9.600239 8.809931 9.569655 29 C 11.978218 10.948847 8.688746 7.912515 8.566130 30 C 10.639337 9.578970 7.349557 6.542392 7.238590 31 C 14.318978 13.167670 10.972415 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198781 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996252 34 H 4.281672 3.495589 3.790408 2.785532 2.174619 35 H 5.599716 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628327 7.918287 6.519019 5.651596 6.784240 38 H 11.430560 9.852916 8.139642 7.309689 8.353076 39 H 13.576584 12.120262 10.213686 9.408489 10.341494 40 H 12.356088 11.481272 9.143631 8.407653 8.940232 41 H 9.922858 9.026747 6.719885 5.935844 6.508861 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270904 2.989839 22 C 4.494087 5.664215 6.081240 5.487401 4.281285 23 C 6.429529 7.627054 8.221836 7.786357 6.640495 24 C 6.543465 7.632149 7.996567 7.391335 6.289053 25 C 7.848107 8.849334 9.095724 8.427534 7.403940 26 C 8.959143 9.998035 10.338799 9.741032 8.707598 27 C 10.183632 11.160513 11.411581 10.768226 9.791982 28 C 10.425162 11.300902 11.382487 10.643279 9.750250 29 C 9.494056 10.304614 10.271430 9.460020 8.610631 30 C 8.171568 9.038191 9.071775 8.280080 7.361719 31 C 11.783885 12.612330 12.633521 11.873567 11.033574 32 H 4.727989 4.846746 5.039870 5.007643 4.812168 33 H 4.037114 5.143734 6.065549 6.028659 5.070154 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285794 8.490897 9.164001 8.798380 7.666064 38 H 8.994939 10.102119 10.580206 10.072893 8.995709 39 H 11.058362 12.059878 12.371518 11.771279 10.783230 40 H 9.913322 10.626452 10.454260 9.577047 8.820387 41 H 7.513270 8.310566 8.230693 7.364851 6.487238 42 H 4.061063 5.005068 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670204 7.267160 8.716180 34 H 3.878533 4.599698 6.240137 6.583226 7.950671 35 H 6.010100 7.079270 9.170695 8.914638 9.955209 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819434 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132169 6.856259 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465569 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051876 5.870073 7.065289 43 H 2.813236 3.526822 5.232945 5.433395 6.755131 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425291 13.664638 13.857841 12.840614 11.518275 33 H 9.578653 10.929145 11.474811 10.773128 9.402136 34 H 8.946370 10.225458 10.606840 9.789131 8.447535 35 H 11.194554 12.223388 12.142955 11.015374 9.868597 36 H 6.234876 7.305225 7.293866 6.206406 4.909551 37 H 2.874555 4.204855 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260672 9.410597 9.524252 8.513308 7.227975 43 H 7.753557 9.007580 9.373752 8.572755 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991972 5.008643 3.572871 0.000000 35 H 13.351923 5.625594 7.021262 4.248734 0.000000 36 H 8.610157 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292629 6.987955 10.097960 38 H 4.566924 12.444697 9.315186 8.853381 11.462939 39 H 2.665387 14.558793 11.651970 11.032030 13.184468 40 H 2.667073 13.164978 11.392954 10.308046 11.141463 41 H 4.583015 10.754238 8.960348 7.902987 9.013959 42 H 10.847432 4.578905 3.826683 4.525830 6.122993 43 H 10.749845 5.144615 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585785 2.201807 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530815 6.313313 4.946017 4.292149 0.000000 41 H 4.103895 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020536 8.426229 10.337900 8.855460 43 H 3.372047 6.051969 7.701666 9.822278 9.108607 41 42 43 41 H 0.000000 42 H 6.496017 0.000000 43 H 6.740259 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827927329 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476009694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3244. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3244. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1985 721. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001086 -0.000000207 -0.000000588 2 9 -0.000001809 0.000002707 0.000000652 3 9 0.000000821 -0.000000072 0.000000294 4 8 -0.000001520 0.000000067 -0.000000591 5 1 -0.000001727 0.000000666 -0.000000318 6 7 -0.000002445 -0.000000332 -0.000001199 7 7 -0.000000906 -0.000000555 -0.000000636 8 7 -0.000001303 -0.000000746 -0.000000946 9 7 0.000000663 -0.000000244 0.000000080 10 7 0.000003709 -0.000000759 0.000001067 11 6 -0.000001700 -0.000000354 -0.000000857 12 6 -0.000002147 -0.000000556 -0.000001037 13 6 -0.000000687 -0.000000875 -0.000000666 14 6 -0.000000756 -0.000000078 -0.000000263 15 6 -0.000000557 0.000000759 0.000000118 16 6 -0.000001277 0.000001398 0.000000179 17 6 -0.000001119 0.000002117 0.000000635 18 6 -0.000000290 0.000002070 0.000000951 19 6 0.000000383 0.000001225 0.000000861 20 6 0.000000292 0.000000835 0.000000499 21 6 0.000000044 -0.000000165 -0.000000160 22 6 -0.000000059 -0.000000244 -0.000000118 23 6 -0.000000490 -0.000000390 -0.000000376 24 6 0.000000396 -0.000000384 0.000000050 25 6 0.000001119 -0.000000427 0.000000190 26 6 0.000000907 -0.000000593 0.000000089 27 6 0.000001578 -0.000000631 0.000000282 28 6 0.000002469 -0.000000632 0.000000625 29 6 0.000002652 -0.000000499 0.000000837 30 6 0.000001988 -0.000000409 0.000000580 31 6 0.000003121 -0.000000690 0.000000889 32 1 -0.000001654 -0.000000213 -0.000000770 33 1 -0.000002583 -0.000000647 -0.000001342 34 1 -0.000001931 0.000001410 -0.000000041 35 1 -0.000000227 0.000002651 0.000001256 36 1 0.000000686 -0.000000166 0.000000188 37 1 -0.000000843 -0.000000431 -0.000000525 38 1 0.000000244 -0.000000650 -0.000000240 39 1 0.000001417 -0.000000776 0.000000166 40 1 0.000003344 -0.000000438 0.000001096 41 1 0.000002149 -0.000000295 0.000000693 42 1 -0.000000004 -0.000001069 -0.000000553 43 1 -0.000000862 -0.000001375 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003709 RMS 0.000001150 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 0.000000021 Search for a local minimum. Step number 216 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 1.18D-11 DEPred=-5.43D-12 R=-2.18D+00 Trust test=-2.18D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.74288437D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 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0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08788 0.00000 0.00000 0.00003 0.00003 -3.08785 D80 0.05478 0.00000 0.00000 0.00003 0.00003 0.05481 D81 0.06411 0.00000 0.00000 0.00004 0.00004 0.06415 D82 -3.07641 0.00000 0.00000 0.00003 0.00003 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.971071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233564 5.343779 7.762169 2 9 0 -0.194405 7.364163 1.412212 3 9 0 2.991350 10.101033 4.849274 4 8 0 2.755380 5.899210 5.089570 5 1 0 1.812180 5.708053 5.018229 6 7 0 4.877957 6.224324 1.533475 7 7 0 4.822032 8.232272 2.564657 8 7 0 4.703350 7.230560 3.463967 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131161 9.169924 15.925980 11 6 0 4.927772 7.576508 1.427355 12 6 0 4.727050 6.045530 2.830289 13 6 0 4.437386 7.514112 4.849487 14 6 0 2.941731 7.292269 5.172580 15 6 0 2.057496 8.057057 4.146131 16 6 0 1.276719 7.346042 3.235935 17 6 0 0.554451 8.056579 2.294858 18 6 0 0.537358 9.448230 2.270978 19 6 0 1.343652 10.155241 3.146609 20 6 0 2.095437 9.442818 4.036930 21 6 0 2.587086 7.820918 6.500030 22 6 0 2.230943 7.104865 7.620927 23 6 0 1.795333 5.502574 9.373656 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083429 6.438394 12.146905 27 6 0 0.720716 6.909108 13.395003 28 6 0 0.549312 8.281625 13.593530 29 6 0 0.744334 9.176109 12.536717 30 6 0 1.106472 8.695385 11.293528 31 6 0 0.173855 8.771803 14.881152 32 1 0 5.052087 8.090970 0.489011 33 1 0 4.635056 5.108502 3.351013 34 1 0 1.258573 6.267413 3.203865 35 1 0 -0.148956 9.934306 1.583834 36 1 0 2.595195 8.894971 6.619388 37 1 0 1.646552 4.628499 9.985832 38 1 0 1.216385 5.374989 12.012078 39 1 0 0.571128 6.221923 14.214386 40 1 0 0.610985 10.236044 12.695244 41 1 0 1.258877 9.376324 10.469655 42 1 0 4.715616 8.544805 5.032928 43 1 0 5.023325 6.850327 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092175 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446622 4.551622 0.965017 0.000000 6 N 6.823841 5.200268 5.438996 4.154135 4.670015 7 N 6.485190 5.219807 3.473203 4.011161 4.631512 8 N 5.304180 5.311831 3.617960 2.865251 3.618373 9 N 2.598219 7.655191 4.714029 4.189964 4.253677 10 N 9.320896 14.625807 11.546014 11.681501 11.607762 11 C 7.236968 5.126599 4.672524 4.576509 5.108073 12 C 5.570760 5.288710 4.851398 3.002206 3.660251 13 C 4.248634 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479173 17 C 6.330102 1.348810 4.079622 4.160378 3.809752 18 C 7.062352 2.369872 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843826 2.389704 2.694515 22 C 1.766743 6.670659 4.151783 2.852439 2.983367 23 C 1.677543 8.414818 6.560968 4.408220 4.360303 24 C 2.557208 8.556310 6.030202 4.879667 4.868673 25 C 3.983338 9.783444 7.036878 6.335878 6.299930 26 C 4.663357 10.850048 8.385135 7.272696 7.202950 27 C 6.038856 12.026297 9.400726 8.610457 8.532536 28 C 6.743324 12.238438 9.259363 9.102746 9.041786 29 C 6.300862 11.310129 8.062341 8.381072 8.348375 30 C 4.997409 10.055090 6.859812 7.001899 6.985810 31 C 8.165394 13.547303 10.504461 10.525737 10.456955 32 H 8.269822 5.376451 5.224834 5.589617 6.057154 33 H 5.028003 5.671918 5.465521 2.679735 3.332822 34 H 4.752036 2.554217 4.517358 2.435547 1.977697 35 H 8.057367 2.576268 4.533478 6.083367 5.788121 36 H 3.748025 6.102452 2.178262 3.367578 3.651474 37 H 2.408502 9.185856 7.625046 5.178570 5.086250 38 H 4.370052 10.876779 8.763090 7.110867 7.027078 39 H 6.720560 12.875807 10.421625 9.388150 9.293738 40 H 7.134581 11.670612 8.200220 9.014036 8.993449 41 H 4.953979 9.391385 5.925820 6.578386 6.593967 42 H 4.884251 6.213840 2.329950 3.293160 4.059226 43 H 3.905503 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017666 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635813 12.033018 16 C 4.138301 3.715543 3.436151 5.578207 12.897515 17 C 4.757054 4.279709 4.388905 6.619118 13.693688 18 C 5.456948 4.463545 4.867933 6.859408 13.674189 19 C 5.526810 4.016915 4.465652 6.151649 12.901870 20 C 4.936437 3.326760 3.467504 5.038746 12.098831 21 C 5.697708 4.544377 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970601 6.993616 1.333216 6.837680 25 C 10.265276 9.271426 8.354731 2.431135 5.370336 26 C 11.273383 10.441006 9.440591 3.704971 4.818495 27 C 12.587590 11.656241 10.704681 4.844014 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119043 10.814824 10.088299 4.204654 3.500518 30 C 10.751227 9.498055 8.739867 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603864 14.047838 34 H 3.986477 4.119162 3.586334 5.784297 13.122810 35 H 6.247908 5.345059 5.864300 7.791813 14.362512 36 H 6.181413 4.673202 4.143822 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685711 38 H 11.132367 10.508022 9.416596 4.059976 5.615696 39 H 13.392321 12.562956 11.561319 5.803264 3.480441 40 H 12.605001 11.152435 10.535505 4.841791 3.482103 41 H 10.143380 8.746080 8.096195 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939037 43 H 4.000195 3.234112 2.078038 4.614609 11.875692 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484302 4.662787 4.679486 3.816355 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019848 26 C 11.444781 10.011475 8.102993 7.267984 8.220781 27 C 12.703123 11.331798 9.338389 8.525723 9.415222 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978222 10.948849 8.688750 7.912517 8.566131 30 C 10.639341 9.578973 7.349562 6.542393 7.238590 31 C 14.318977 13.167666 10.972410 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198784 4.726866 33 H 3.142801 1.075935 2.841031 3.309727 3.996248 34 H 4.281674 3.495586 3.790407 2.785532 2.174619 35 H 5.599720 6.360162 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651596 6.784245 38 H 11.430549 9.852900 8.139620 7.309686 8.353088 39 H 13.576575 12.120249 10.213669 9.408487 10.341506 40 H 12.356096 11.481278 9.143641 8.407655 8.940230 41 H 9.922868 9.026756 6.719899 5.935847 6.508856 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270905 2.989840 22 C 4.494092 5.664221 6.081245 5.487404 4.281287 23 C 6.429537 7.627064 8.221845 7.786362 6.640499 24 C 6.543473 7.632158 7.996576 7.391341 6.289056 25 C 7.848116 8.849345 9.095735 8.427541 7.403945 26 C 8.959161 9.998058 10.338822 9.741046 8.707606 27 C 10.183649 11.160536 11.411604 10.768241 9.791990 28 C 10.425172 11.300915 11.382500 10.643288 9.750255 29 C 9.494057 10.304615 10.271431 9.460022 8.610633 30 C 8.171567 9.038189 9.071773 8.280080 7.361720 31 C 11.783895 12.612343 12.633534 11.873577 11.033580 32 H 4.727993 4.846751 5.039876 5.007648 4.812173 33 H 4.037110 5.143730 6.065546 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686816 37 H 7.285802 8.490907 9.164010 8.798386 7.666067 38 H 8.994964 10.102151 10.580236 10.072912 8.995719 39 H 11.058385 12.059908 12.371547 11.771298 10.783241 40 H 9.913316 10.626444 10.454253 9.577044 8.820386 41 H 7.513259 8.310551 8.230679 7.364842 6.487234 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272997 33 H 4.633324 5.291256 6.670198 7.267155 8.716175 34 H 3.878535 4.599703 6.240145 6.583234 7.950680 35 H 6.010101 7.079276 9.170705 8.914648 9.955222 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184178 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870067 7.065284 43 H 2.813235 3.526818 5.232937 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425286 13.664634 13.857841 12.840619 11.518281 33 H 9.578642 10.929134 11.474806 10.773129 9.402137 34 H 8.946389 10.225476 10.606849 9.789131 8.447534 35 H 11.194580 12.223415 12.142971 11.015375 9.868596 36 H 6.234873 7.305223 7.293867 6.206409 4.909553 37 H 2.874555 4.204854 5.250214 5.291669 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260655 9.410581 9.524247 8.513312 7.227981 43 H 7.753535 9.007560 9.373743 8.572758 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991981 5.008647 3.572865 0.000000 35 H 13.351940 5.625600 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828155 37 H 6.580271 10.666582 7.292625 6.987964 10.097970 38 H 4.566925 12.444688 9.315169 8.853407 11.462975 39 H 2.665387 14.558786 11.651956 11.032054 13.184504 40 H 2.667073 13.164987 11.392958 10.308040 11.141454 41 H 4.583015 10.754248 8.960354 7.902976 9.013942 42 H 10.847426 4.578904 3.826683 4.525829 6.122992 43 H 10.749836 5.144614 2.779311 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530819 6.313309 4.946017 4.292149 0.000000 41 H 4.103901 4.788132 4.288538 4.944315 2.472272 42 H 2.671266 7.020531 8.426203 10.337878 8.855472 43 H 3.372047 6.051962 7.701633 9.822250 9.108619 41 42 43 41 H 0.000000 42 H 6.496036 0.000000 43 H 6.740278 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825437144 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473519547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2002 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2002 739. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001031 -0.000000303 -0.000000693 2 9 -0.000001802 0.000002735 0.000000713 3 9 0.000000983 0.000000057 0.000000412 4 8 -0.000001556 0.000000103 -0.000000561 5 1 -0.000001731 0.000000641 -0.000000349 6 7 -0.000002467 -0.000000383 -0.000001119 7 7 -0.000000986 -0.000000594 -0.000000636 8 7 -0.000001226 -0.000000668 -0.000000811 9 7 0.000000621 -0.000000086 0.000000104 10 7 0.000003670 -0.000000737 0.000001129 11 6 -0.000001665 -0.000000359 -0.000000853 12 6 -0.000002182 -0.000000546 -0.000001212 13 6 -0.000000669 -0.000000901 -0.000000789 14 6 -0.000000574 -0.000000047 -0.000000495 15 6 -0.000000663 0.000000810 0.000000081 16 6 -0.000001278 0.000001380 0.000000243 17 6 -0.000001054 0.000002183 0.000000603 18 6 -0.000000077 0.000002496 0.000001171 19 6 0.000000324 0.000000426 0.000000811 20 6 -0.000000087 0.000001020 0.000000160 21 6 0.000000052 -0.000000089 -0.000000175 22 6 -0.000000131 -0.000000316 -0.000000045 23 6 -0.000000532 -0.000000405 -0.000000256 24 6 0.000000428 -0.000000468 0.000000026 25 6 0.000001101 -0.000000445 0.000000245 26 6 0.000000878 -0.000000634 0.000000139 27 6 0.000001528 -0.000000535 0.000000315 28 6 0.000002411 -0.000000559 0.000000779 29 6 0.000002662 -0.000000562 0.000000926 30 6 0.000002004 -0.000000310 0.000000620 31 6 0.000003242 -0.000000806 0.000000594 32 1 -0.000001664 -0.000000208 -0.000000761 33 1 -0.000002555 -0.000000635 -0.000001340 34 1 -0.000001910 0.000001419 -0.000000029 35 1 -0.000000202 0.000002575 0.000001303 36 1 0.000000693 -0.000000117 0.000000189 37 1 -0.000000840 -0.000000477 -0.000000504 38 1 0.000000213 -0.000000664 -0.000000256 39 1 0.000001395 -0.000000773 0.000000121 40 1 0.000003379 -0.000000458 0.000001081 41 1 0.000002186 -0.000000299 0.000000680 42 1 0.000000000 -0.000001079 -0.000000538 43 1 -0.000000886 -0.000001382 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000081 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= -2.36D-11 DEPred=-3.97D-12 R= 5.95D+00 Trust test= 5.95D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-6.57634613D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92180 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65185 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85611 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 -0.00000 0.00000 0.00001 0.00001 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00001 -0.00001 -0.11288 D20 1.75915 -0.00000 0.00000 -0.00001 -0.00001 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24445 D24 2.93116 0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83855 D26 0.00799 -0.00000 0.00000 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D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10488 D46 -3.02667 -0.00000 0.00000 -0.00001 -0.00001 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00002 -0.00002 -1.94533 D48 1.20631 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24378 -0.00000 0.00000 -0.00002 -0.00002 2.24376 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08646 -0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01590 D58 0.07878 -0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 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0.00000 -0.00010 -0.00010 0.06405 D82 -3.07638 -0.00000 0.00000 -0.00010 -0.00010 -3.07648 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00001 -0.00001 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00001 0.00001 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000067 0.000004 NO Predicted change in Energy=-3.346882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233605 5.343779 7.762176 2 9 0 -0.194431 7.364115 1.412256 3 9 0 2.991340 10.101035 4.849264 4 8 0 2.755423 5.899209 5.089577 5 1 0 1.812225 5.708040 5.018241 6 7 0 4.877954 6.224348 1.533458 7 7 0 4.822006 8.232297 2.564639 8 7 0 4.703357 7.230583 3.463951 9 7 0 1.900440 7.716656 8.766762 10 7 0 -0.131200 9.169933 15.925962 11 6 0 4.927742 7.576533 1.427336 12 6 0 4.727069 6.045553 2.830275 13 6 0 4.437405 7.514133 4.849474 14 6 0 2.941756 7.292270 5.172583 15 6 0 2.057499 8.057045 4.146142 16 6 0 1.276717 7.346018 3.235960 17 6 0 0.554429 8.056542 2.294889 18 6 0 0.537318 9.448193 2.271005 19 6 0 1.343616 10.155216 3.146623 20 6 0 2.095422 9.442806 4.036936 21 6 0 2.587111 7.820919 6.500034 22 6 0 2.230971 7.104864 7.620931 23 6 0 1.795361 5.502573 9.373660 24 6 0 1.660204 6.847935 9.749144 25 6 0 1.278791 7.323852 11.084017 26 6 0 1.083316 6.438387 12.146875 27 6 0 0.720592 6.909104 13.394970 28 6 0 0.549295 8.281630 13.593520 29 6 0 0.744434 9.176121 12.536735 30 6 0 1.106581 8.695395 11.293549 31 6 0 0.173827 8.771810 14.881138 32 1 0 5.052033 8.090996 0.488989 33 1 0 4.635102 5.108524 3.351001 34 1 0 1.258584 6.267389 3.203892 35 1 0 -0.149013 9.934259 1.583871 36 1 0 2.595214 8.894972 6.619390 37 1 0 1.646593 4.628496 9.985837 38 1 0 1.216180 5.374973 12.012029 39 1 0 0.570912 6.221913 14.214330 40 1 0 0.611168 10.236064 12.695281 41 1 0 1.259075 9.376339 10.469698 42 1 0 4.715624 8.544828 5.032912 43 1 0 5.023358 6.850354 5.481689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092151 0.000000 3 F 5.629450 5.427052 0.000000 4 O 2.779134 4.936626 4.215299 0.000000 5 H 2.799898 4.446615 4.551623 0.965017 0.000000 6 N 6.823849 5.200274 5.438987 4.154134 4.670008 7 N 6.485195 5.219806 3.473188 4.011157 4.631503 8 N 5.304191 5.311838 3.617954 2.865251 3.618370 9 N 2.598218 7.655164 4.714034 4.189964 4.253673 10 N 9.320899 14.625753 11.546014 11.681501 11.607755 11 C 7.236973 5.126598 4.672511 4.576505 5.108064 12 C 5.570772 5.288719 4.851392 3.002208 3.660250 13 C 4.248647 5.769825 2.963641 2.344075 3.190928 14 C 3.317241 4.897029 2.827747 1.407916 1.951781 15 C 4.524216 3.609083 2.354641 2.456302 2.517646 16 C 5.040956 2.343182 3.623920 2.777719 2.479167 17 C 6.330083 1.348810 4.079622 4.160377 3.809746 18 C 7.062335 2.369871 3.618818 5.045753 4.812633 19 C 6.726466 3.628204 2.370003 4.886907 4.847672 20 C 5.540626 4.056271 1.376884 3.755094 3.871904 21 C 2.802533 5.816454 2.843831 2.389704 2.694516 22 C 1.766743 6.670640 4.151787 2.852439 2.983364 23 C 1.677544 8.414783 6.560974 4.408221 4.360296 24 C 2.557209 8.556274 6.030208 4.879667 4.868667 25 C 3.983339 9.783403 7.036882 6.335879 6.299924 26 C 4.663359 10.849961 8.385146 7.272697 7.202926 27 C 6.038858 12.026210 9.400734 8.610457 8.532514 28 C 6.743326 12.238389 9.259365 9.102746 9.041780 29 C 6.300864 11.310123 8.062336 8.381074 8.348384 30 C 4.997410 10.055093 6.859808 7.001901 6.985823 31 C 8.165396 13.547251 10.504462 10.525737 10.456949 32 H 8.269824 5.376446 5.224817 5.589612 6.057142 33 H 5.028021 5.671932 5.465520 2.679743 3.332828 34 H 4.752018 2.554217 4.517359 2.435547 1.977688 35 H 8.057347 2.576268 4.533477 6.083366 5.788115 36 H 3.748025 6.102449 2.178268 3.367579 3.651477 37 H 2.408501 9.185819 7.625051 5.178569 5.086242 38 H 4.370055 10.876659 8.763108 7.110868 7.027039 39 H 6.720562 12.875693 10.421637 9.388149 9.293706 40 H 7.134583 11.670636 8.200209 9.014037 8.993469 41 H 4.953981 9.391432 5.925808 6.578388 6.593996 42 H 4.884262 6.213846 2.329949 3.293160 4.059226 43 H 3.905523 6.636984 3.885355 2.490373 3.439628 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963244 6.875156 6.017675 0.000000 10 N 15.521348 14.280699 13.506877 7.582461 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438328 12 C 1.317751 2.204863 1.344026 6.784121 14.312985 13 C 3.585191 2.425727 1.439029 4.671439 12.095553 14 C 4.258233 3.349681 2.454886 3.765975 11.340363 15 C 4.259092 3.189729 2.854644 4.635802 12.032999 16 C 4.138304 3.715540 3.436156 5.578188 12.897482 17 C 4.757056 4.279705 4.388910 6.619095 13.693644 18 C 5.456947 4.463539 4.867936 6.859386 13.674143 19 C 5.526804 4.016905 4.465650 6.151633 12.901836 20 C 4.936432 3.326749 3.467502 5.038736 12.098811 21 C 5.697707 4.544373 3.747638 2.370748 9.902382 22 C 6.696204 5.792293 4.838283 1.340324 8.877944 23 C 8.455300 7.935663 6.809341 2.298158 7.752020 24 C 8.845353 7.970607 6.993630 1.333216 6.837681 25 C 10.265284 9.271432 8.354744 2.431134 5.370337 26 C 11.273407 10.441033 9.440627 3.704974 4.818494 27 C 12.587613 11.656265 10.704713 4.844016 3.498974 28 C 12.977473 11.827711 10.998596 5.044045 2.586974 29 C 12.119037 10.814810 10.088290 4.204651 3.500518 30 C 10.751219 9.498039 8.739856 2.823614 4.818354 31 C 14.379810 13.175462 12.379183 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226647 2.126159 6.603877 14.047857 34 H 3.986482 4.119161 3.586341 5.784278 13.122778 35 H 6.247910 5.345055 5.864304 7.791787 14.362454 36 H 6.181410 4.673195 4.143820 2.546045 9.701609 37 H 9.188642 8.839955 7.658306 3.329762 7.685719 38 H 11.132407 10.508067 9.416652 4.059982 5.615694 39 H 13.392353 12.562992 11.561365 5.803266 3.480441 40 H 12.604983 11.152406 10.535482 4.841787 3.482104 41 H 10.143358 8.746044 8.096162 2.462902 5.634384 42 H 4.202042 2.490255 2.046712 4.748975 11.939053 43 H 4.000194 3.234114 2.078038 4.614628 11.875720 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248744 3.198133 1.546153 0.000000 15 C 3.982599 3.592244 2.540351 1.555754 0.000000 16 C 4.080960 3.709544 3.552694 2.554555 1.394135 17 C 4.484297 4.662794 4.679489 3.816355 2.384609 18 C 4.846721 5.426302 5.059621 4.341483 2.786105 19 C 4.738302 5.332650 4.409824 3.854221 2.431252 20 C 4.279606 4.463511 3.140841 2.575030 1.390575 21 C 5.592007 4.604180 2.498409 1.472198 2.424263 22 C 6.771681 5.504819 3.566065 2.556315 3.607062 23 C 8.789607 7.190663 5.612043 4.708109 5.824173 24 C 8.969959 7.610535 5.671281 4.773335 5.745731 25 C 10.326189 9.035980 6.991607 6.140969 7.019833 26 C 11.444803 10.011508 8.103036 7.267989 8.220755 27 C 12.703143 11.331829 9.338428 8.525727 9.415195 28 C 12.949286 11.760157 9.600250 8.809932 9.569643 29 C 11.978210 10.948845 8.688741 7.912513 8.566126 30 C 10.639328 9.578967 7.349549 6.542389 7.238588 31 C 14.318980 13.167680 10.972426 10.203260 10.922419 32 H 1.077318 3.125869 4.441213 5.198778 4.726856 33 H 3.142801 1.075935 2.841031 3.309732 3.996256 34 H 4.281674 3.495596 3.790410 2.785532 2.174619 35 H 5.599715 6.360168 6.128328 5.423265 3.867539 36 H 5.842636 5.198210 2.903960 2.186777 2.666123 37 H 9.628333 7.918298 6.519030 5.651597 6.784233 38 H 11.430586 9.852951 8.139686 7.309697 8.353054 39 H 13.576604 12.120291 10.213722 9.408494 10.341472 40 H 12.356071 11.481262 9.143614 8.407648 8.940233 41 H 9.922839 9.026733 6.719859 5.935839 6.508869 42 H 3.739355 3.331384 1.083231 2.176010 2.844279 43 H 4.119983 2.786663 1.087952 2.150326 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811414 2.398478 1.384451 0.000000 20 C 2.389218 2.707604 2.355043 1.365795 0.000000 21 C 3.549203 4.676597 4.973365 4.270900 2.989837 22 C 4.494077 5.664204 6.081230 5.487392 4.281281 23 C 6.429514 7.627036 8.221819 7.786344 6.640489 24 C 6.543449 7.632129 7.996548 7.391321 6.289046 25 C 7.848089 8.849311 9.095701 8.427517 7.403931 26 C 8.959108 9.997989 10.338755 9.741001 8.707583 27 C 10.183597 11.160467 11.411536 10.768195 9.791966 28 C 10.425142 11.300875 11.382459 10.643258 9.750238 29 C 9.494052 10.304610 10.271423 9.460014 8.610626 30 C 8.171568 9.038191 9.071773 8.280077 7.361716 31 C 11.783863 12.612301 12.633490 11.873545 11.033561 32 H 4.727986 4.846742 5.039863 5.007632 4.812159 33 H 4.037123 5.143742 6.065554 6.028660 5.070156 34 H 1.079258 2.126780 3.392347 3.889178 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947821 4.854799 4.842462 3.900618 2.686816 37 H 7.285779 8.490878 9.163984 8.798367 7.666058 38 H 8.994892 10.102057 10.580148 10.072854 8.995691 39 H 11.058318 12.059818 12.371460 11.771240 10.783211 40 H 9.913328 10.626462 10.454268 9.577050 8.820385 41 H 7.513287 8.310590 8.230715 7.364864 6.487243 42 H 4.061067 5.005072 5.089444 4.185914 2.943432 43 H 4.396168 5.619779 6.097689 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776152 2.414364 0.000000 24 C 3.516045 2.218351 1.403301 0.000000 25 C 4.792878 3.598273 2.551318 1.467603 0.000000 26 C 6.004966 4.716511 3.012221 2.499928 1.397113 27 C 7.201072 5.971523 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204139 4.250745 2.783363 29 C 6.455525 5.537601 4.960287 3.745631 2.413882 30 C 5.092590 4.157183 3.788734 2.470788 1.398102 31 C 8.773314 7.727946 6.606784 5.678730 4.211372 32 H 6.502418 7.732752 9.810364 9.939828 11.272998 33 H 4.633331 5.291268 6.670219 7.267173 8.716194 34 H 3.878529 4.599688 6.240121 6.583210 7.950653 35 H 6.010095 7.079258 9.170673 8.914614 9.955180 36 H 1.080695 2.083325 4.442312 3.854863 4.912666 37 H 4.819435 3.473712 1.077452 2.232065 2.933636 38 H 6.184189 4.827429 2.704205 2.736316 2.159458 39 H 8.132173 6.856261 5.044681 4.638571 3.393261 40 H 6.936740 6.178770 5.902662 4.610815 3.394535 41 H 4.465562 3.770895 4.061399 2.659498 2.142540 42 H 2.684596 3.865855 6.051888 5.870084 7.065301 43 H 2.813240 3.526833 5.232964 5.433413 6.755150 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413045 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428009 2.446484 3.707649 32 H 12.425303 13.664648 13.857841 12.840604 11.518265 33 H 9.578680 10.929171 11.474825 10.773131 9.402137 34 H 8.946334 10.225423 10.606820 9.789128 8.447536 35 H 11.194499 12.223331 12.142919 11.015364 9.868594 36 H 6.234881 7.305228 7.293866 6.206401 4.909545 37 H 2.874556 4.204858 5.250222 5.291679 4.305971 38 H 1.080133 2.124073 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866008 3.401500 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260704 9.410626 9.524263 8.513298 7.227963 43 H 7.753602 9.007622 9.373772 8.572751 7.247278 31 32 33 34 35 31 C 0.000000 32 H 15.211652 0.000000 33 H 12.894444 4.154526 0.000000 34 H 11.991951 5.008643 3.572881 0.000000 35 H 13.351884 5.625591 7.021269 4.248733 0.000000 36 H 8.610155 6.653131 5.401915 4.511806 5.828151 37 H 6.580278 10.666586 7.292644 6.987939 10.097937 38 H 4.566923 12.444718 9.315225 8.853332 11.462867 39 H 2.665387 14.558809 11.652003 11.031985 13.184396 40 H 2.667073 13.164960 11.392948 10.308054 11.141471 41 H 4.583014 10.754218 8.960337 7.903006 9.013984 42 H 10.847442 4.578906 3.826682 4.525834 6.122998 43 H 10.749864 5.144616 2.779307 4.438663 7.173345 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585795 2.201804 0.000000 39 H 8.302178 4.645021 2.446182 0.000000 40 H 6.530805 6.313320 4.946017 4.292149 0.000000 41 H 4.103883 4.788142 4.288538 4.944314 2.472272 42 H 2.671264 7.020546 8.426278 10.337940 8.855435 43 H 3.372048 6.051986 7.701733 9.822333 9.108587 41 42 43 41 H 0.000000 42 H 6.495982 0.000000 43 H 6.740226 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355779 0.0584257 0.0556270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0830924986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0479007327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000096 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1893 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1690 218. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001154 -0.000000063 -0.000000419 2 9 -0.000001849 0.000002645 0.000000566 3 9 0.000000785 -0.000000110 0.000000308 4 8 -0.000001516 0.000000085 -0.000000624 5 1 -0.000001693 0.000000689 -0.000000300 6 7 -0.000002427 -0.000000285 -0.000001267 7 7 -0.000000844 -0.000000505 -0.000000648 8 7 -0.000001383 -0.000000806 -0.000001100 9 7 0.000000691 -0.000000425 0.000000097 10 7 0.000003731 -0.000000770 0.000001034 11 6 -0.000001726 -0.000000371 -0.000000827 12 6 -0.000002110 -0.000000572 -0.000000893 13 6 -0.000000704 -0.000000833 -0.000000502 14 6 -0.000000962 -0.000000150 -0.000000101 15 6 -0.000000409 0.000000633 0.000000240 16 6 -0.000001242 0.000001377 0.000000144 17 6 -0.000001158 0.000002003 0.000000669 18 6 -0.000000540 0.000001701 0.000000710 19 6 0.000000490 0.000002155 0.000000955 20 6 0.000000527 0.000000537 0.000000664 21 6 0.000000014 -0.000000241 -0.000000031 22 6 0.000000035 -0.000000171 -0.000000285 23 6 -0.000000435 -0.000000408 -0.000000546 24 6 0.000000378 -0.000000258 0.000000020 25 6 0.000001129 -0.000000420 0.000000142 26 6 0.000000931 -0.000000594 0.000000026 27 6 0.000001607 -0.000000700 0.000000259 28 6 0.000002505 -0.000000684 0.000000548 29 6 0.000002654 -0.000000440 0.000000772 30 6 0.000001990 -0.000000485 0.000000526 31 6 0.000003039 -0.000000612 0.000001084 32 1 -0.000001650 -0.000000222 -0.000000770 33 1 -0.000002610 -0.000000654 -0.000001345 34 1 -0.000001953 0.000001424 -0.000000044 35 1 -0.000000266 0.000002716 0.000001193 36 1 0.000000687 -0.000000251 0.000000181 37 1 -0.000000843 -0.000000359 -0.000000563 38 1 0.000000263 -0.000000617 -0.000000228 39 1 0.000001428 -0.000000787 0.000000195 40 1 0.000003325 -0.000000420 0.000001102 41 1 0.000002125 -0.000000299 0.000000713 42 1 -0.000000013 -0.000001084 -0.000000576 43 1 -0.000000845 -0.000001368 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003731 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000081 Search for a local minimum. Step number 218 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 2.55D-11 DEPred=-3.35D-11 R=-7.61D-01 Trust test=-7.61D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.51351701D-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: 0.46176 0.53824 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 -0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 -0.00000 0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 -0.00000 0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 -0.00000 0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92180 -0.00000 0.00000 -0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 -0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 -0.00000 0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 -0.00000 -0.00000 -0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 0.00000 2.58098 R31 2.60205 -0.00000 -0.00000 0.00000 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-0.00000 -0.00385 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13935 -0.00000 -0.00000 0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.189665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233583 5.343779 7.762172 2 9 0 -0.194417 7.364141 1.412231 3 9 0 2.991345 10.101034 4.849269 4 8 0 2.755399 5.899210 5.089573 5 1 0 1.812200 5.708047 5.018235 6 7 0 4.877956 6.224335 1.533468 7 7 0 4.822021 8.232284 2.564649 8 7 0 4.703353 7.230571 3.463960 9 7 0 1.900431 7.716657 8.766761 10 7 0 -0.131178 9.169928 15.925972 11 6 0 4.927759 7.576520 1.427347 12 6 0 4.727059 6.045541 2.830283 13 6 0 4.437394 7.514122 4.849481 14 6 0 2.941741 7.292269 5.172581 15 6 0 2.057497 8.057051 4.146136 16 6 0 1.276718 7.346031 3.235946 17 6 0 0.554440 8.056562 2.294871 18 6 0 0.537339 9.448213 2.270990 19 6 0 1.343635 10.155229 3.146615 20 6 0 2.095430 9.442813 4.036933 21 6 0 2.587097 7.820918 6.500032 22 6 0 2.230956 7.104865 7.620929 23 6 0 1.795346 5.502574 9.373658 24 6 0 1.660196 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084018 26 6 0 1.083377 6.438391 12.146891 27 6 0 0.720659 6.909106 13.394988 28 6 0 0.549304 8.281627 13.593526 29 6 0 0.744381 9.176114 12.536726 30 6 0 1.106522 8.695390 11.293538 31 6 0 0.173842 8.771806 14.881146 32 1 0 5.052064 8.090982 0.489001 33 1 0 4.635077 5.108512 3.351008 34 1 0 1.258578 6.267402 3.203877 35 1 0 -0.148983 9.934284 1.583851 36 1 0 2.595203 8.894971 6.619388 37 1 0 1.646571 4.628498 9.985834 38 1 0 1.216290 5.374981 12.012055 39 1 0 0.571028 6.221918 14.214360 40 1 0 0.611070 10.236053 12.695262 41 1 0 1.258969 9.376331 10.469675 42 1 0 4.715619 8.544816 5.032921 43 1 0 5.023339 6.850339 5.481700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092165 0.000000 3 F 5.629448 5.427052 0.000000 4 O 2.779134 4.936626 4.215298 0.000000 5 H 2.799901 4.446619 4.551622 0.965017 0.000000 6 N 6.823845 5.200272 5.438992 4.154135 4.670013 7 N 6.485192 5.219807 3.473196 4.011159 4.631509 8 N 5.304185 5.311835 3.617957 2.865251 3.618372 9 N 2.598218 7.655179 4.714031 4.189964 4.253675 10 N 9.320897 14.625783 11.546014 11.681501 11.607758 11 C 7.236970 5.126600 4.672518 4.576507 5.108070 12 C 5.570765 5.288715 4.851395 3.002207 3.660251 13 C 4.248640 5.769823 2.963642 2.344076 3.190929 14 C 3.317241 4.897029 2.827746 1.407916 1.951781 15 C 4.524220 3.609083 2.354641 2.456302 2.517647 16 C 5.040965 2.343182 3.623920 2.777719 2.479171 17 C 6.330094 1.348810 4.079622 4.160378 3.809750 18 C 7.062344 2.369872 3.618818 5.045753 4.812636 19 C 6.726472 3.628205 2.370003 4.886907 4.847674 20 C 5.540629 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816458 2.843828 2.389704 2.694515 22 C 1.766743 6.670651 4.151785 2.852439 2.983366 23 C 1.677544 8.414803 6.560971 4.408220 4.360299 24 C 2.557209 8.556294 6.030205 4.879667 4.868670 25 C 3.983338 9.783426 7.036880 6.335879 6.299927 26 C 4.663358 10.850009 8.385140 7.272697 7.202938 27 C 6.038857 12.026258 9.400730 8.610457 8.532525 28 C 6.743325 12.238417 9.259364 9.102746 9.041783 29 C 6.300863 11.310127 8.062339 8.381073 8.348379 30 C 4.997410 10.055093 6.859810 7.001900 6.985816 31 C 8.165395 13.547280 10.504461 10.525737 10.456952 32 H 8.269824 5.376451 5.224826 5.589615 6.057150 33 H 5.028011 5.671924 5.465520 2.679738 3.332825 34 H 4.752028 2.554217 4.517359 2.435547 1.977693 35 H 8.057358 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102451 2.178265 3.367579 3.651475 37 H 2.408502 9.185839 7.625048 5.178570 5.086246 38 H 4.370053 10.876724 8.763099 7.110868 7.027059 39 H 6.720561 12.875755 10.421631 9.388150 9.293723 40 H 7.134582 11.670624 8.200215 9.014037 8.993458 41 H 4.953980 9.391407 5.925815 6.578387 6.593980 42 H 4.884256 6.213843 2.329950 3.293160 4.059226 43 H 3.905512 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963242 6.875155 6.017670 0.000000 10 N 15.521344 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438326 12 C 1.317751 2.204864 1.344025 6.784116 14.312977 13 C 3.585191 2.425727 1.439029 4.671432 12.095544 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854643 4.635808 12.033010 16 C 4.138303 3.715542 3.436153 5.578199 12.897501 17 C 4.757056 4.279708 4.388907 6.619108 13.693668 18 C 5.456948 4.463543 4.867935 6.859399 13.674168 19 C 5.526807 4.016911 4.465651 6.151642 12.901854 20 C 4.936435 3.326755 3.467503 5.038742 12.098822 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792293 4.838279 1.340324 8.877945 23 C 8.455295 7.935659 6.809332 2.298158 7.752019 24 C 8.845349 7.970603 6.993622 1.333216 6.837680 25 C 10.265280 9.271429 8.354737 2.431134 5.370336 26 C 11.273394 10.441019 9.440607 3.704972 4.818494 27 C 12.587601 11.656252 10.704695 4.844015 3.498974 28 C 12.977468 11.827707 10.998588 5.044045 2.586975 29 C 12.119040 10.814818 10.088294 4.204652 3.500518 30 C 10.751223 9.498047 8.739861 2.823616 4.818354 31 C 14.379805 13.175459 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603869 14.047847 34 H 3.986480 4.119162 3.586337 5.784289 13.122796 35 H 6.247910 5.345058 5.864302 7.791802 14.362485 36 H 6.181412 4.673198 4.143821 2.546044 9.701610 37 H 9.188637 8.839951 7.658299 3.329761 7.685715 38 H 11.132385 10.508042 9.416621 4.059979 5.615695 39 H 13.392336 12.562972 11.561340 5.803265 3.480441 40 H 12.604993 11.152421 10.535494 4.841789 3.482103 41 H 10.143370 8.746063 8.096179 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000194 3.234113 2.078038 4.614617 11.875704 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982604 3.592242 2.540350 1.555754 0.000000 16 C 4.080963 3.709540 3.552692 2.554555 1.394135 17 C 4.484301 4.662791 4.679487 3.816355 2.384609 18 C 4.846726 5.426301 5.059620 4.341483 2.786105 19 C 4.738309 5.332651 4.409824 3.854221 2.431253 20 C 4.279612 4.463511 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504815 3.566060 2.556314 3.607067 23 C 8.789604 7.190654 5.612033 4.708108 5.824179 24 C 8.969956 7.610527 5.671272 4.773334 5.745738 25 C 10.326187 9.035972 6.991598 6.140969 7.019842 26 C 11.444791 10.011490 8.103013 7.267986 8.220769 27 C 12.703132 11.331812 9.338407 8.525725 9.415210 28 C 12.949284 11.760149 9.600241 8.809931 9.569653 29 C 11.978216 10.948847 8.688745 7.912515 8.566129 30 C 10.639335 9.578970 7.349555 6.542391 7.238590 31 C 14.318978 13.167672 10.972417 10.203260 10.922429 32 H 1.077318 3.125869 4.441213 5.198781 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996252 34 H 4.281675 3.495591 3.790408 2.785532 2.174619 35 H 5.599719 6.360165 6.128326 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666124 37 H 9.628330 7.918291 6.519021 5.651597 6.784240 38 H 11.430566 9.852923 8.139650 7.309691 8.353072 39 H 13.576589 12.120268 10.213693 9.408490 10.341491 40 H 12.356085 11.481270 9.143628 8.407652 8.940232 41 H 9.922855 9.026745 6.719880 5.935844 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811415 2.398479 1.384451 0.000000 20 C 2.389218 2.707603 2.355043 1.365795 0.000000 21 C 3.549206 4.676601 4.973368 4.270902 2.989839 22 C 4.494086 5.664214 6.081238 5.487399 4.281284 23 C 6.429527 7.627052 8.221833 7.786354 6.640495 24 C 6.543462 7.632146 7.996564 7.391332 6.289052 25 C 7.848104 8.849330 9.095720 8.427530 7.403939 26 C 8.959137 9.998027 10.338791 9.741026 8.707596 27 C 10.183626 11.160505 11.411573 10.768220 9.791979 28 C 10.425159 11.300897 11.382481 10.643274 9.750248 29 C 9.494056 10.304613 10.271428 9.460019 8.610630 30 C 8.171568 9.038191 9.071774 8.280079 7.361719 31 C 11.783881 12.612324 12.633514 11.873562 11.033572 32 H 4.727991 4.846749 5.039872 5.007642 4.812167 33 H 4.037115 5.143735 6.065550 6.028658 5.070154 34 H 1.079258 2.126780 3.392347 3.889179 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947822 4.854801 4.842463 3.900619 2.686816 37 H 7.285792 8.490894 9.163998 8.798377 7.666063 38 H 8.994931 10.102108 10.580196 10.072885 8.995706 39 H 11.058354 12.059867 12.371507 11.771271 10.783227 40 H 9.913323 10.626453 10.454261 9.577047 8.820386 41 H 7.513273 8.310570 8.230696 7.364853 6.487239 42 H 4.061064 5.005069 5.089441 4.185912 2.943431 43 H 4.396168 5.619778 6.097688 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516045 2.218350 1.403301 0.000000 25 C 4.792878 3.598273 2.551317 1.467603 0.000000 26 C 6.004963 4.716509 3.012221 2.499928 1.397114 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810362 9.939828 11.272998 33 H 4.633327 5.291261 6.670208 7.267163 8.716183 34 H 3.878532 4.599697 6.240134 6.583224 7.950668 35 H 6.010098 7.079268 9.170690 8.914633 9.955203 36 H 1.080695 2.083324 4.442312 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827426 2.704205 2.736314 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902660 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051878 5.870074 7.065291 43 H 2.813237 3.526824 5.232949 5.433398 6.755135 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425294 13.664640 13.857841 12.840612 11.518274 33 H 9.578659 10.929151 11.474815 10.773129 9.402136 34 H 8.946364 10.225452 10.606836 9.789130 8.447536 35 H 11.194543 12.223376 12.142947 11.015371 9.868595 36 H 6.234877 7.305226 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260677 9.410601 9.524254 8.513305 7.227972 43 H 7.753566 9.007588 9.373756 8.572754 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894433 4.154526 0.000000 34 H 11.991968 5.008646 3.572872 0.000000 35 H 13.351914 5.625598 7.021264 4.248734 0.000000 36 H 8.610156 6.653136 5.401913 4.511807 5.828153 37 H 6.580274 10.666584 7.292633 6.987953 10.097955 38 H 4.566924 12.444702 9.315195 8.853373 11.462926 39 H 2.665387 14.558796 11.651978 11.032023 13.184454 40 H 2.667073 13.164974 11.392953 10.308047 11.141463 41 H 4.583014 10.754234 8.960346 7.902991 9.013962 42 H 10.847432 4.578905 3.826682 4.525831 6.122994 43 H 10.749848 5.144615 2.779309 4.438662 7.173344 36 37 38 39 40 36 H 0.000000 37 H 5.516852 0.000000 38 H 6.585787 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103893 4.788137 4.288538 4.944314 2.472272 42 H 2.671264 7.020538 8.426237 10.337906 8.855454 43 H 3.372047 6.051972 7.701678 9.822288 9.108603 41 42 43 41 H 0.000000 42 H 6.496010 0.000000 43 H 6.740253 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355783 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827733129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475815512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2960 851. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001113 -0.000000208 -0.000000443 2 9 -0.000001828 0.000002683 0.000000634 3 9 0.000000932 0.000000051 0.000000401 4 8 -0.000001590 0.000000092 -0.000000582 5 1 -0.000001688 0.000000647 -0.000000343 6 7 -0.000002457 -0.000000343 -0.000001158 7 7 -0.000000937 -0.000000579 -0.000000651 8 7 -0.000001277 -0.000000705 -0.000000861 9 7 0.000000644 -0.000000373 0.000000123 10 7 0.000003700 -0.000000765 0.000001050 11 6 -0.000001676 -0.000000372 -0.000000854 12 6 -0.000002163 -0.000000557 -0.000001139 13 6 -0.000000663 -0.000000864 -0.000000700 14 6 -0.000000752 -0.000000021 -0.000000226 15 6 -0.000000497 0.000000575 0.000000213 16 6 -0.000001234 0.000001397 0.000000232 17 6 -0.000001154 0.000001995 0.000000597 18 6 -0.000000417 0.000001893 0.000000819 19 6 0.000000389 0.000001935 0.000000835 20 6 0.000000266 0.000000464 0.000000506 21 6 -0.000000016 -0.000000191 0.000000003 22 6 -0.000000051 -0.000000173 -0.000000187 23 6 -0.000000471 -0.000000359 -0.000000476 24 6 0.000000437 -0.000000310 -0.000000098 25 6 0.000001116 -0.000000464 0.000000200 26 6 0.000000909 -0.000000597 0.000000039 27 6 0.000001572 -0.000000701 0.000000268 28 6 0.000002460 -0.000000629 0.000000642 29 6 0.000002678 -0.000000462 0.000000774 30 6 0.000002009 -0.000000412 0.000000569 31 6 0.000003118 -0.000000662 0.000000967 32 1 -0.000001658 -0.000000212 -0.000000763 33 1 -0.000002572 -0.000000639 -0.000001341 34 1 -0.000001925 0.000001432 -0.000000039 35 1 -0.000000221 0.000002661 0.000001250 36 1 0.000000697 -0.000000248 0.000000166 37 1 -0.000000828 -0.000000379 -0.000000564 38 1 0.000000230 -0.000000622 -0.000000228 39 1 0.000001409 -0.000000775 0.000000169 40 1 0.000003347 -0.000000428 0.000001104 41 1 0.000002153 -0.000000306 0.000000710 42 1 0.000000000 -0.000001102 -0.000000558 43 1 -0.000000881 -0.000001368 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003700 RMS 0.000001152 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 0.000000042 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= -1.64D-11 DEPred=-3.19D-11 R= 5.13D-01 Trust test= 5.13D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.21609748D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03512 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 -0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 -0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 -0.00000 0.00000 0.00000 0.00000 -0.34843 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 -0.00000 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-3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08789 -0.00000 0.00000 -0.00000 -0.00000 -3.08790 D80 0.05476 -0.00000 0.00000 -0.00000 -0.00000 0.05476 D81 0.06410 -0.00000 0.00000 -0.00000 -0.00000 0.06410 D82 -3.07643 -0.00000 0.00000 -0.00000 -0.00000 -3.07643 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 -0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.969675D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233583 5.343780 7.762172 2 9 0 -0.194415 7.364138 1.412228 3 9 0 2.991341 10.101034 4.849270 4 8 0 2.755399 5.899210 5.089573 5 1 0 1.812200 5.708047 5.018234 6 7 0 4.877958 6.224335 1.533469 7 7 0 4.822020 8.232284 2.564650 8 7 0 4.703353 7.230572 3.463961 9 7 0 1.900431 7.716657 8.766761 10 7 0 -0.131177 9.169927 15.925973 11 6 0 4.927760 7.576520 1.427347 12 6 0 4.727060 6.045541 2.830285 13 6 0 4.437393 7.514123 4.849482 14 6 0 2.941740 7.292270 5.172581 15 6 0 2.057496 8.057051 4.146136 16 6 0 1.276719 7.346030 3.235944 17 6 0 0.554441 8.056560 2.294870 18 6 0 0.537338 9.448211 2.270988 19 6 0 1.343633 10.155230 3.146614 20 6 0 2.095427 9.442812 4.036932 21 6 0 2.587095 7.820919 6.500032 22 6 0 2.230955 7.104865 7.620929 23 6 0 1.795347 5.502574 9.373658 24 6 0 1.660196 6.847936 9.749144 25 6 0 1.278789 7.323853 11.084018 26 6 0 1.083373 6.438391 12.146890 27 6 0 0.720656 6.909105 13.394987 28 6 0 0.549305 8.281627 13.593526 29 6 0 0.744386 9.176115 12.536728 30 6 0 1.106527 8.695390 11.293540 31 6 0 0.173844 8.771806 14.881146 32 1 0 5.052066 8.090981 0.489002 33 1 0 4.635077 5.108513 3.351010 34 1 0 1.258579 6.267401 3.203875 35 1 0 -0.148983 9.934282 1.583848 36 1 0 2.595200 8.894972 6.619388 37 1 0 1.646573 4.628498 9.985834 38 1 0 1.216283 5.374981 12.012053 39 1 0 0.571022 6.221917 14.214358 40 1 0 0.611079 10.236054 12.695264 41 1 0 1.258977 9.376332 10.469678 42 1 0 4.715617 8.544817 5.032921 43 1 0 5.023338 6.850342 5.481701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092166 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799902 4.446619 4.551622 0.965017 0.000000 6 N 6.823843 5.200271 5.438994 4.154135 4.670012 7 N 6.485191 5.219806 3.473198 4.011159 4.631508 8 N 5.304184 5.311833 3.617958 2.865251 3.618371 9 N 2.598218 7.655181 4.714029 4.189964 4.253676 10 N 9.320897 14.625787 11.546013 11.681501 11.607760 11 C 7.236969 5.126598 4.672520 4.576507 5.108069 12 C 5.570764 5.288714 4.851396 3.002206 3.660250 13 C 4.248639 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524220 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479170 17 C 6.330095 1.348810 4.079622 4.160378 3.809749 18 C 7.062345 2.369872 3.618818 5.045753 4.812636 19 C 6.726473 3.628205 2.370003 4.886908 4.847675 20 C 5.540629 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816458 2.843827 2.389704 2.694516 22 C 1.766743 6.670652 4.151783 2.852438 2.983367 23 C 1.677543 8.414804 6.560969 4.408220 4.360300 24 C 2.557209 8.556296 6.030203 4.879667 4.868671 25 C 3.983338 9.783429 7.036878 6.335878 6.299928 26 C 4.663358 10.850010 8.385139 7.272696 7.202939 27 C 6.038857 12.026259 9.400728 8.610457 8.532526 28 C 6.743325 12.238420 9.259363 9.102746 9.041784 29 C 6.300863 11.310132 8.062337 8.381073 8.348381 30 C 4.997410 10.055098 6.859808 7.001900 6.985818 31 C 8.165395 13.547284 10.504460 10.525737 10.456953 32 H 8.269823 5.376449 5.224829 5.589615 6.057149 33 H 5.028009 5.671923 5.465521 2.679738 3.332824 34 H 4.752029 2.554217 4.517359 2.435547 1.977693 35 H 8.057359 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408501 9.185841 7.625047 5.178569 5.086247 38 H 4.370053 10.876723 8.763097 7.110867 7.027059 39 H 6.720561 12.875756 10.421630 9.388149 9.293723 40 H 7.134582 11.670631 8.200214 9.014037 8.993461 41 H 4.953980 9.391414 5.925813 6.578387 6.593983 42 H 4.884255 6.213842 2.329950 3.293160 4.059226 43 H 3.905510 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280696 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204863 1.344025 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671431 12.095543 14 C 4.258235 3.349685 2.454887 3.765974 11.340363 15 C 4.259094 3.189734 2.854643 4.635808 12.033010 16 C 4.138302 3.715541 3.436152 5.578200 12.897503 17 C 4.757056 4.279707 4.388906 6.619109 13.693671 18 C 5.456949 4.463543 4.867934 6.859400 13.674171 19 C 5.526809 4.016912 4.465652 6.151643 12.901856 20 C 4.936436 3.326756 3.467504 5.038742 12.098823 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935657 6.809331 2.298158 7.752019 24 C 8.845348 7.970603 6.993621 1.333216 6.837680 25 C 10.265279 9.271428 8.354736 2.431134 5.370337 26 C 11.273393 10.441018 9.440607 3.704972 4.818494 27 C 12.587600 11.656251 10.704695 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119039 10.814817 10.088293 4.204652 3.500518 30 C 10.751222 9.498046 8.739860 2.823616 4.818354 31 C 14.379805 13.175459 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603868 14.047845 34 H 3.986479 4.119161 3.586336 5.784291 13.122798 35 H 6.247910 5.345058 5.864302 7.791803 14.362489 36 H 6.181412 4.673199 4.143821 2.546044 9.701610 37 H 9.188635 8.839950 7.658297 3.329761 7.685715 38 H 11.132385 10.508043 9.416621 4.059979 5.615695 39 H 13.392335 12.562972 11.561340 5.803265 3.480441 40 H 12.604992 11.152420 10.535492 4.841789 3.482103 41 H 10.143369 8.746062 8.096177 2.462906 5.634384 42 H 4.202042 2.490253 2.046712 4.748967 11.939043 43 H 4.000194 3.234112 2.078038 4.614615 11.875702 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709539 3.552692 2.554554 1.394135 17 C 4.484301 4.662790 4.679487 3.816354 2.384609 18 C 4.846727 5.426301 5.059620 4.341483 2.786106 19 C 4.738311 5.332652 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789602 7.190653 5.612032 4.708107 5.824179 24 C 8.969956 7.610526 5.671271 4.773333 5.745738 25 C 10.326186 9.035971 6.991596 6.140968 7.019842 26 C 11.444791 10.011489 8.103012 7.267986 8.220769 27 C 12.703132 11.331811 9.338406 8.525725 9.415210 28 C 12.949284 11.760148 9.600239 8.809931 9.569653 29 C 11.978216 10.948845 8.688743 7.912515 8.566131 30 C 10.639334 9.578969 7.349553 6.542391 7.238591 31 C 14.318978 13.167671 10.972416 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281674 3.495590 3.790408 2.785532 2.174619 35 H 5.599719 6.360165 6.128326 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628329 7.918289 6.519020 5.651596 6.784240 38 H 11.430566 9.852922 8.139650 7.309691 8.353071 39 H 13.576588 12.120267 10.213693 9.408490 10.341490 40 H 12.356084 11.481268 9.143625 8.407652 8.940234 41 H 9.922854 9.026743 6.719877 5.935843 6.508865 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973368 4.270903 2.989839 22 C 4.494086 5.664215 6.081239 5.487400 4.281284 23 C 6.429528 7.627053 8.221834 7.786355 6.640494 24 C 6.543464 7.632147 7.996565 7.391333 6.289052 25 C 7.848106 8.849332 9.095722 8.427532 7.403939 26 C 8.959137 9.998027 10.338792 9.741026 8.707596 27 C 10.183627 11.160506 11.411574 10.768220 9.791979 28 C 10.425161 11.300899 11.382484 10.643276 9.750248 29 C 9.494059 10.304617 10.271432 9.460021 8.610631 30 C 8.171571 9.038195 9.071778 8.280081 7.361720 31 C 11.783883 12.612327 12.633517 11.873564 11.033572 32 H 4.727990 4.846748 5.039872 5.007644 4.812169 33 H 4.037115 5.143735 6.065550 6.028659 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842463 3.900619 2.686817 37 H 7.285793 8.490895 9.163999 8.798378 7.666063 38 H 8.994931 10.102107 10.580195 10.072885 8.995705 39 H 11.058354 12.059867 12.371507 11.771271 10.783227 40 H 9.913327 10.626458 10.454265 9.577050 8.820388 41 H 7.513277 8.310575 8.230701 7.364856 6.487240 42 H 4.061064 5.005068 5.089441 4.185912 2.943431 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810361 9.939827 11.272998 33 H 4.633327 5.291260 6.670205 7.267161 8.716181 34 H 3.878533 4.599698 6.240136 6.583225 7.950670 35 H 6.010099 7.079269 9.170692 8.914635 9.955206 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827425 2.704205 2.736314 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902660 4.610815 3.394535 41 H 4.465568 3.770898 4.061398 2.659498 2.142540 42 H 2.684595 3.865849 6.051877 5.870073 7.065290 43 H 2.813236 3.526823 5.232947 5.433397 6.755133 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425294 13.664640 13.857841 12.840612 11.518273 33 H 9.578658 10.929149 11.474813 10.773127 9.402134 34 H 8.946365 10.225454 10.606839 9.789134 8.447539 35 H 11.194544 12.223378 12.142951 11.015376 9.868600 36 H 6.234877 7.305226 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260677 9.410601 9.524253 8.513303 7.227970 43 H 7.753565 9.007587 9.373754 8.572751 7.247281 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894432 4.154526 0.000000 34 H 11.991970 5.008645 3.572871 0.000000 35 H 13.351918 5.625598 7.021263 4.248734 0.000000 36 H 8.610156 6.653136 5.401913 4.511808 5.828154 37 H 6.580274 10.666583 7.292631 6.987954 10.097957 38 H 4.566924 12.444702 9.315194 8.853372 11.462925 39 H 2.665387 14.558796 11.651976 11.032023 13.184455 40 H 2.667073 13.164974 11.392951 10.308052 11.141469 41 H 4.583014 10.754234 8.960344 7.902995 9.013969 42 H 10.847432 4.578904 3.826682 4.525831 6.122994 43 H 10.749846 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585787 2.201806 0.000000 39 H 8.302174 4.645020 2.446183 0.000000 40 H 6.530812 6.313314 4.946017 4.292149 0.000000 41 H 4.103892 4.788137 4.288538 4.944314 2.472272 42 H 2.671264 7.020537 8.426238 10.337907 8.855452 43 H 3.372047 6.051970 7.701679 9.822288 9.108599 41 42 43 41 H 0.000000 42 H 6.496007 0.000000 43 H 6.740249 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355784 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827806932 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475889314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3099 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1926 1809. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 2 cycles NFock= 2 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 -0.000001092 -0.000000230 -0.000000545 2 9 -0.000001815 0.000002720 0.000000664 3 9 0.000000894 0.000000028 0.000000345 4 8 -0.000001597 0.000000071 -0.000000587 5 1 -0.000001686 0.000000642 -0.000000332 6 7 -0.000002471 -0.000000364 -0.000001148 7 7 -0.000000926 -0.000000592 -0.000000627 8 7 -0.000001264 -0.000000712 -0.000000869 9 7 0.000000687 -0.000000301 -0.000000016 10 7 0.000003686 -0.000000739 0.000001113 11 6 -0.000001686 -0.000000347 -0.000000856 12 6 -0.000002158 -0.000000551 -0.000001129 13 6 -0.000000677 -0.000000872 -0.000000718 14 6 -0.000000745 0.000000064 -0.000000186 15 6 -0.000000613 0.000000618 0.000000058 16 6 -0.000001206 0.000001522 0.000000288 17 6 -0.000001117 0.000001950 0.000000639 18 6 -0.000000411 0.000001888 0.000000825 19 6 0.000000391 0.000001811 0.000000825 20 6 0.000000320 0.000000419 0.000000578 21 6 0.000000013 -0.000000204 -0.000000088 22 6 -0.000000061 -0.000000121 -0.000000150 23 6 -0.000000493 -0.000000402 -0.000000404 24 6 0.000000424 -0.000000360 -0.000000037 25 6 0.000001112 -0.000000443 0.000000228 26 6 0.000000910 -0.000000609 0.000000144 27 6 0.000001574 -0.000000520 0.000000311 28 6 0.000002425 -0.000000575 0.000000748 29 6 0.000002617 -0.000000577 0.000000919 30 6 0.000001963 -0.000000343 0.000000611 31 6 0.000003216 -0.000000798 0.000000614 32 1 -0.000001657 -0.000000209 -0.000000769 33 1 -0.000002572 -0.000000636 -0.000001347 34 1 -0.000001929 0.000001440 -0.000000043 35 1 -0.000000219 0.000002672 0.000001262 36 1 0.000000698 -0.000000252 0.000000178 37 1 -0.000000842 -0.000000429 -0.000000526 38 1 0.000000256 -0.000000653 -0.000000241 39 1 0.000001436 -0.000000768 0.000000136 40 1 0.000003339 -0.000000462 0.000001073 41 1 0.000002142 -0.000000304 0.000000680 42 1 0.000000006 -0.000001106 -0.000000558 43 1 -0.000000873 -0.000001366 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000048 Search for a local minimum. Step number 220 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 Trust test= 0.00D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.11611542D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 -0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 -0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D5 -2.84920 0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 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0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21166 0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23536 0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 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0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00001 0.00001 -3.13289 D78 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D79 -3.08790 0.00000 0.00000 0.00009 0.00009 -3.08781 D80 0.05476 0.00000 0.00000 0.00009 0.00009 0.05485 D81 0.06410 0.00000 0.00000 0.00009 0.00009 0.06419 D82 -3.07643 0.00000 0.00000 0.00009 0.00009 -3.07634 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00001 0.00001 0.00775 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 0.00000 0.00000 -0.00001 -0.00001 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.319625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233558 5.343777 7.762168 2 9 0 -0.194419 7.364183 1.412229 3 9 0 2.991374 10.101028 4.849275 4 8 0 2.755379 5.899207 5.089568 5 1 0 1.812177 5.708055 5.018229 6 7 0 4.877949 6.224319 1.533467 7 7 0 4.822039 8.232265 2.564656 8 7 0 4.703351 7.230550 3.463962 9 7 0 1.900431 7.716657 8.766760 10 7 0 -0.131173 9.169925 15.925973 11 6 0 4.927773 7.576504 1.427351 12 6 0 4.727043 6.045522 2.830282 13 6 0 4.437392 7.514100 4.849484 14 6 0 2.941736 7.292264 5.172580 15 6 0 2.057503 8.057059 4.146136 16 6 0 1.276716 7.346050 3.235943 17 6 0 0.554446 8.056593 2.294871 18 6 0 0.537362 9.448244 2.270993 19 6 0 1.343666 10.155250 3.146620 20 6 0 2.095452 9.442820 4.036935 21 6 0 2.587096 7.820915 6.500031 22 6 0 2.230948 7.104863 7.620926 23 6 0 1.795325 5.502574 9.373653 24 6 0 1.660189 6.847937 9.749142 25 6 0 1.278786 7.323854 11.084017 26 6 0 1.083465 6.438399 12.146912 27 6 0 0.720749 6.909113 13.395010 28 6 0 0.549305 8.281626 13.593526 29 6 0 0.744291 9.176106 12.536704 30 6 0 1.106432 8.695383 11.293515 31 6 0 0.173846 8.771804 14.881147 32 1 0 5.052091 8.090967 0.489009 33 1 0 4.635043 5.108494 3.351002 34 1 0 1.258561 6.267422 3.203872 35 1 0 -0.148954 9.934325 1.583854 36 1 0 2.595213 8.894967 6.619389 37 1 0 1.646535 4.628500 9.985829 38 1 0 1.216454 5.374996 12.012094 39 1 0 0.571190 6.221931 14.214400 40 1 0 0.610911 10.236039 12.695223 41 1 0 1.258809 9.376319 10.469635 42 1 0 4.715629 8.544791 5.032927 43 1 0 5.023329 6.850309 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092167 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779134 4.936627 4.215297 0.000000 5 H 2.799903 4.446620 4.551622 0.965017 0.000000 6 N 6.823846 5.200280 5.438990 4.154138 4.670016 7 N 6.485193 5.219819 3.473196 4.011163 4.631514 8 N 5.304183 5.311838 3.617955 2.865251 3.618373 9 N 2.598219 7.655179 4.714029 4.189964 4.253676 10 N 9.320895 14.625782 11.546017 11.681500 11.607758 11 C 7.236972 5.126614 4.672518 4.576511 5.108076 12 C 5.570764 5.288717 4.851392 3.002207 3.660251 13 C 4.248637 5.769825 2.963640 2.344076 3.190929 14 C 3.317240 4.897029 2.827745 1.407916 1.951781 15 C 4.524221 3.609083 2.354640 2.456302 2.517648 16 C 5.040967 2.343182 3.623920 2.777719 2.479172 17 C 6.330096 1.348810 4.079622 4.160378 3.809750 18 C 7.062346 2.369872 3.618818 5.045753 4.812637 19 C 6.726475 3.628206 2.370004 4.886909 4.847677 20 C 5.540630 4.056270 1.376885 3.755094 3.871906 21 C 2.802532 5.816457 2.843827 2.389704 2.694515 22 C 1.766742 6.670651 4.151783 2.852439 2.983367 23 C 1.677543 8.414806 6.560969 4.408220 4.360301 24 C 2.557208 8.556296 6.030203 4.879667 4.868672 25 C 3.983337 9.783427 7.036879 6.335879 6.299928 26 C 4.663357 10.850046 8.385134 7.272697 7.202954 27 C 6.038855 12.026291 9.400726 8.610458 8.532538 28 C 6.743323 12.238416 9.259365 9.102745 9.041783 29 C 6.300862 11.310093 8.062346 8.381072 8.348367 30 C 4.997408 10.055055 6.859816 7.001898 6.985801 31 C 8.165393 13.547279 10.504463 10.525736 10.456951 32 H 8.269826 5.376469 5.224828 5.589620 6.057157 33 H 5.028008 5.671920 5.465516 2.679734 3.332820 34 H 4.752031 2.554217 4.517359 2.435548 1.977694 35 H 8.057360 2.576267 4.533478 6.083367 5.788119 36 H 3.748024 6.102448 2.178263 3.367578 3.651475 37 H 2.408503 9.185842 7.625047 5.178571 5.086248 38 H 4.370051 10.876790 8.763087 7.110868 7.027087 39 H 6.720559 12.875810 10.421624 9.388151 9.293744 40 H 7.134581 11.670564 8.200227 9.014035 8.993437 41 H 4.953979 9.391335 5.925827 6.578384 6.593952 42 H 4.884252 6.213845 2.329948 3.293160 4.059226 43 H 3.905507 6.636985 3.885354 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017668 0.000000 10 N 15.521344 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438328 12 C 1.317751 2.204863 1.344025 6.784114 14.312976 13 C 3.585191 2.425727 1.439029 4.671429 12.095543 14 C 4.258236 3.349688 2.454887 3.765973 11.340364 15 C 4.259095 3.189739 2.854643 4.635808 12.033011 16 C 4.138308 3.715551 3.436155 5.578199 12.897501 17 C 4.757062 4.279719 4.388910 6.619107 13.693668 18 C 5.456953 4.463553 4.867937 6.859398 13.674169 19 C 5.526810 4.016918 4.465653 6.151642 12.901856 20 C 4.936435 3.326759 3.467502 5.038741 12.098825 21 C 5.697708 4.544376 3.747636 2.370747 9.902384 22 C 6.696203 5.792293 4.838277 1.340324 8.877945 23 C 8.455295 7.935657 6.809329 2.298158 7.752016 24 C 8.845348 7.970602 6.993619 1.333216 6.837679 25 C 10.265279 9.271427 8.354734 2.431135 5.370336 26 C 11.273382 10.441002 9.440588 3.704970 4.818494 27 C 12.587591 11.656238 10.704678 4.844014 3.498974 28 C 12.977468 11.827708 10.998587 5.044046 2.586974 29 C 12.119051 10.814833 10.088309 4.204655 3.500518 30 C 10.751234 9.498063 8.739877 2.823620 4.818353 31 C 14.379806 13.175460 12.379175 6.440509 1.158965 32 H 2.146064 2.093132 3.116454 8.865339 16.319628 33 H 2.146510 3.226647 2.126159 6.603866 14.047844 34 H 3.986487 4.119172 3.586341 5.784290 13.122795 35 H 6.247915 5.345068 5.864304 7.791801 14.362486 36 H 6.181412 4.673199 4.143821 2.546043 9.701613 37 H 9.188639 8.839952 7.658298 3.329761 7.685708 38 H 11.132363 10.508012 9.416585 4.059974 5.615696 39 H 13.392320 12.562949 11.561313 5.803263 3.480441 40 H 12.605011 11.152448 10.535520 4.841793 3.482103 41 H 10.143390 8.746094 8.096211 2.462912 5.634384 42 H 4.202041 2.490252 2.046711 4.748964 11.939043 43 H 4.000194 3.234111 2.078038 4.614614 11.875703 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248750 3.198132 1.546153 0.000000 15 C 3.982609 3.592241 2.540350 1.555753 0.000000 16 C 4.080972 3.709541 3.552694 2.554555 1.394135 17 C 4.484313 4.662792 4.679489 3.816355 2.384609 18 C 4.846737 5.426301 5.059621 4.341483 2.786106 19 C 4.738316 5.332651 4.409825 3.854223 2.431255 20 C 4.279615 4.463509 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498407 1.472198 2.424264 22 C 6.771682 5.504813 3.566057 2.556313 3.607067 23 C 8.789604 7.190652 5.612029 4.708106 5.824180 24 C 8.969956 7.610525 5.671267 4.773332 5.745738 25 C 10.326187 9.035970 6.991594 6.140968 7.019843 26 C 11.444779 10.011474 8.102988 7.267982 8.220781 27 C 12.703122 11.331798 9.338386 8.525722 9.415220 28 C 12.949285 11.760148 9.600239 8.809931 9.569654 29 C 11.978229 10.948858 8.688763 7.912518 8.566121 30 C 10.639348 9.578983 7.349575 6.542395 7.238579 31 C 14.318980 13.167671 10.972415 10.203260 10.922431 32 H 1.077318 3.125869 4.441214 5.198785 4.726869 33 H 3.142801 1.075935 2.841031 3.309726 3.996246 34 H 4.281686 3.495593 3.790411 2.785533 2.174619 35 H 5.599730 6.360166 6.128327 5.423265 3.867540 36 H 5.842640 5.198209 2.903960 2.186777 2.666122 37 H 9.628332 7.918291 6.519019 5.651597 6.784241 38 H 11.430542 9.852894 8.139606 7.309683 8.353090 39 H 13.576571 12.120246 10.213661 9.408486 10.341507 40 H 12.356106 11.481290 9.143660 8.407657 8.940217 41 H 9.922879 9.026770 6.719921 5.935850 6.508841 42 H 3.739353 3.331384 1.083231 2.176010 2.844278 43 H 4.119981 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811417 2.398480 1.384452 0.000000 20 C 2.389217 2.707602 2.355043 1.365796 0.000000 21 C 3.549206 4.676599 4.973366 4.270902 2.989838 22 C 4.494086 5.664213 6.081238 5.487399 4.281284 23 C 6.429529 7.627054 8.221835 7.786356 6.640495 24 C 6.543464 7.632147 7.996564 7.391333 6.289052 25 C 7.848105 8.849331 9.095721 8.427532 7.403940 26 C 8.959159 9.998056 10.338819 9.741045 8.707605 27 C 10.183646 11.160531 11.411598 10.768237 9.791989 28 C 10.425159 11.300897 11.382482 10.643276 9.750250 29 C 9.494036 10.304586 10.271402 9.460003 8.610624 30 C 8.171546 9.038160 9.071744 8.280060 7.361710 31 C 11.783881 12.612324 12.633515 11.873564 11.033574 32 H 4.728003 4.846765 5.039886 5.007652 4.812173 33 H 4.037110 5.143731 6.065545 6.028655 5.070149 34 H 1.079258 2.126780 3.392347 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361032 36 H 3.947820 4.854797 4.842460 3.900617 2.686815 37 H 7.285794 8.490895 9.163999 8.798379 7.666064 38 H 8.994971 10.102160 10.580244 10.072916 8.995720 39 H 11.058386 12.059910 12.371548 11.771299 10.783241 40 H 9.913289 10.626405 10.454214 9.577018 8.820374 41 H 7.513229 8.310510 8.230637 7.364814 6.487220 42 H 4.061066 5.005070 5.089442 4.185913 2.943431 43 H 4.396169 5.619779 6.097689 5.469475 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516043 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551316 1.467603 0.000000 26 C 6.004958 4.716507 3.012221 2.499927 1.397114 27 C 7.201067 5.971520 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204135 4.250743 2.783362 29 C 6.455532 5.537605 4.960282 3.745630 2.413882 30 C 5.092598 4.157186 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606780 5.678728 4.211371 32 H 6.502424 7.732755 9.810363 9.939828 11.272999 33 H 4.633324 5.291258 6.670204 7.267159 8.716180 34 H 3.878532 4.599697 6.240137 6.583226 7.950670 35 H 6.010097 7.079268 9.170693 8.914634 9.955204 36 H 1.080695 2.083324 4.442310 3.854860 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933630 38 H 6.184174 4.827420 2.704207 2.736313 2.159458 39 H 8.132165 6.856257 5.044681 4.638570 3.393261 40 H 6.936752 6.178775 5.902656 4.610815 3.394535 41 H 4.465578 3.770902 4.061394 2.659498 2.142540 42 H 2.684594 3.865847 6.051873 5.870069 7.065286 43 H 2.813236 3.526822 5.232943 5.433393 6.755130 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446483 3.707648 32 H 12.425284 13.664632 13.857843 12.840624 11.518286 33 H 9.578642 10.929136 11.474812 10.773139 9.402147 34 H 8.946388 10.225473 10.606836 9.789110 8.447513 35 H 11.194577 12.223407 12.142948 11.015339 9.868561 36 H 6.234871 7.305222 7.293868 6.206413 4.909557 37 H 2.874554 4.204853 5.250211 5.291666 4.305960 38 H 1.080133 2.124075 3.375576 3.866082 3.399034 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387533 3.864509 3.385328 2.139530 1.079662 42 H 8.260647 9.410576 9.524251 8.513328 7.227997 43 H 7.753530 9.007558 9.373753 8.572780 7.247314 31 32 33 34 35 31 C 0.000000 32 H 15.211655 0.000000 33 H 12.894431 4.154526 0.000000 34 H 11.991968 5.008659 3.572868 0.000000 35 H 13.351915 5.625613 7.021259 4.248733 0.000000 36 H 8.610158 6.653137 5.401911 4.511806 5.828150 37 H 6.580267 10.666587 7.292633 6.987956 10.097957 38 H 4.566925 12.444682 9.315164 8.853416 11.462984 39 H 2.665387 14.558782 11.651954 11.032057 13.184505 40 H 2.667072 13.164994 11.392972 10.308012 11.141406 41 H 4.583014 10.754256 8.960369 7.902946 9.013893 42 H 10.847431 4.578903 3.826683 4.525833 6.122995 43 H 10.749846 5.144613 2.779311 4.438665 7.173345 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585775 2.201812 0.000000 39 H 8.302167 4.645019 2.446184 0.000000 40 H 6.530825 6.313305 4.946017 4.292149 0.000000 41 H 4.103908 4.788129 4.288538 4.944315 2.472272 42 H 2.671264 7.020535 8.426185 10.337867 8.855496 43 H 3.372048 6.051970 7.701614 9.822241 9.108649 41 42 43 41 H 0.000000 42 H 6.496063 0.000000 43 H 6.740312 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355781 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826477420 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474559881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000077 0.000043 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2867 2040. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001044 -0.000000374 -0.000000601 2 9 -0.000001788 0.000002740 0.000000733 3 9 0.000000813 -0.000000045 0.000000272 4 8 -0.000001604 -0.000000019 -0.000000566 5 1 -0.000001667 0.000000674 -0.000000359 6 7 -0.000002447 -0.000000405 -0.000001055 7 7 -0.000001029 -0.000000561 -0.000000738 8 7 -0.000001133 -0.000000630 -0.000000666 9 7 0.000000600 -0.000000311 0.000000265 10 7 0.000003694 -0.000000766 0.000001068 11 6 -0.000001638 -0.000000336 -0.000000840 12 6 -0.000002281 -0.000000636 -0.000001366 13 6 -0.000000622 -0.000000900 -0.000000833 14 6 -0.000000591 -0.000000018 -0.000000492 15 6 -0.000000633 0.000000876 0.000000113 16 6 -0.000001320 0.000001381 0.000000202 17 6 -0.000001149 0.000001995 0.000000508 18 6 -0.000000185 0.000002254 0.000001025 19 6 0.000000468 0.000000971 0.000000979 20 6 0.000000128 0.000000956 0.000000387 21 6 -0.000000024 -0.000000086 0.000000005 22 6 -0.000000152 -0.000000205 -0.000000094 23 6 -0.000000557 -0.000000226 -0.000000267 24 6 0.000000445 -0.000000410 -0.000000047 25 6 0.000001112 -0.000000530 0.000000211 26 6 0.000000930 -0.000000556 -0.000000066 27 6 0.000001587 -0.000000908 0.000000230 28 6 0.000002454 -0.000000593 0.000000624 29 6 0.000002718 -0.000000358 0.000000619 30 6 0.000002017 -0.000000443 0.000000574 31 6 0.000003085 -0.000000592 0.000001152 32 1 -0.000001660 -0.000000213 -0.000000742 33 1 -0.000002535 -0.000000617 -0.000001336 34 1 -0.000001891 0.000001377 -0.000000027 35 1 -0.000000211 0.000002614 0.000001266 36 1 0.000000701 -0.000000137 0.000000171 37 1 -0.000000798 -0.000000409 -0.000000568 38 1 0.000000214 -0.000000608 -0.000000211 39 1 0.000001401 -0.000000774 0.000000191 40 1 0.000003349 -0.000000417 0.000001122 41 1 0.000002165 -0.000000305 0.000000715 42 1 -0.000000007 -0.000001075 -0.000000543 43 1 -0.000000917 -0.000001376 -0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000055 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= 9.60D-11 DEPred=-2.32D-11 R=-4.14D+00 Trust test=-4.14D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.33112185D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95689 A24 1.91920 0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05610 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75916 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 -0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 0.00000 0.00000 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-3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13289 -0.00000 0.00000 -0.00001 -0.00001 -3.13290 D78 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08781 -0.00000 0.00000 -0.00005 -0.00005 -3.08786 D80 0.05485 -0.00000 0.00000 -0.00005 -0.00005 0.05480 D81 0.06419 -0.00000 0.00000 -0.00005 -0.00005 0.06414 D82 -3.07634 -0.00000 0.00000 -0.00005 -0.00005 -3.07639 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.859741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233569 5.343779 7.762170 2 9 0 -0.194409 7.364158 1.412220 3 9 0 2.991352 10.101033 4.849274 4 8 0 2.755387 5.899210 5.089571 5 1 0 1.812187 5.708052 5.018230 6 7 0 4.877954 6.224326 1.533472 7 7 0 4.822027 8.232274 2.564654 8 7 0 4.703351 7.230562 3.463964 9 7 0 1.900426 7.716657 8.766761 10 7 0 -0.131168 9.169925 15.925977 11 6 0 4.927765 7.576510 1.427351 12 6 0 4.727051 6.045532 2.830286 13 6 0 4.437390 7.514114 4.849485 14 6 0 2.941735 7.292269 5.172581 15 6 0 2.057498 8.057056 4.146134 16 6 0 1.276719 7.346040 3.235940 17 6 0 0.554448 8.056575 2.294864 18 6 0 0.537354 9.448226 2.270983 19 6 0 1.343650 10.155239 3.146612 20 6 0 2.095437 9.442817 4.036932 21 6 0 2.587091 7.820918 6.500031 22 6 0 2.230947 7.104865 7.620927 23 6 0 1.795335 5.502574 9.373656 24 6 0 1.660190 6.847936 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083418 6.438394 12.146902 27 6 0 0.720703 6.909108 13.395000 28 6 0 0.549308 8.281626 13.593529 29 6 0 0.744342 9.176110 12.536718 30 6 0 1.106481 8.695386 11.293529 31 6 0 0.173850 8.771804 14.881150 32 1 0 5.052076 8.090972 0.489006 33 1 0 4.635062 5.108504 3.351011 34 1 0 1.258574 6.267411 3.203870 35 1 0 -0.148962 9.934302 1.583841 36 1 0 2.595201 8.894971 6.619389 37 1 0 1.646556 4.628499 9.985832 38 1 0 1.216365 5.374987 12.012074 39 1 0 0.571107 6.221923 14.214380 40 1 0 0.611001 10.236046 12.695247 41 1 0 1.258895 9.376325 10.469659 42 1 0 4.715620 8.544807 5.032925 43 1 0 5.023330 6.850329 5.481705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092170 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446620 4.551622 0.965017 0.000000 6 N 6.823842 5.200268 5.438995 4.154135 4.670011 7 N 6.485191 5.219805 3.473200 4.011159 4.631509 8 N 5.304182 5.311832 3.617959 2.865251 3.618371 9 N 2.598219 7.655186 4.714029 4.189964 4.253677 10 N 9.320897 14.625797 11.546014 11.681501 11.607762 11 C 7.236968 5.126597 4.672522 4.576507 5.108070 12 C 5.570762 5.288711 4.851397 3.002206 3.660249 13 C 4.248637 5.769821 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407917 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517647 16 C 5.040969 2.343182 3.623920 2.777719 2.479171 17 C 6.330099 1.348810 4.079622 4.160378 3.809750 18 C 7.062348 2.369872 3.618818 5.045753 4.812636 19 C 6.726476 3.628206 2.370003 4.886908 4.847675 20 C 5.540631 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670655 4.151783 2.852438 2.983367 23 C 1.677543 8.414811 6.560969 4.408220 4.360303 24 C 2.557209 8.556303 6.030203 4.879667 4.868673 25 C 3.983338 9.783436 7.036879 6.335878 6.299930 26 C 4.663357 10.850036 8.385137 7.272697 7.202948 27 C 6.038856 12.026284 9.400727 8.610457 8.532534 28 C 6.743324 12.238429 9.259364 9.102746 9.041786 29 C 6.300863 11.310123 8.062341 8.381072 8.348376 30 C 4.997409 10.055086 6.859811 7.001899 6.985812 31 C 8.165395 13.547293 10.504461 10.525737 10.456955 32 H 8.269822 5.376448 5.224831 5.589615 6.057149 33 H 5.028007 5.671920 5.465521 2.679736 3.332822 34 H 4.752032 2.554217 4.517358 2.435547 1.977694 35 H 8.057363 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185849 7.625047 5.178570 5.086250 38 H 4.370052 10.876764 8.763093 7.110868 7.027075 39 H 6.720560 12.875792 10.421627 9.388150 9.293735 40 H 7.134581 11.670609 8.200219 9.014036 8.993451 41 H 4.953979 9.391385 5.925819 6.578385 6.593969 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905507 6.636982 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506867 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940489 15.438326 12 C 1.317751 2.204863 1.344026 6.784114 14.312974 13 C 3.585191 2.425727 1.439029 4.671430 12.095541 14 C 4.258235 3.349685 2.454887 3.765974 11.340364 15 C 4.259093 3.189735 2.854643 4.635810 12.033014 16 C 4.138301 3.715541 3.436151 5.578203 12.897509 17 C 4.757053 4.279707 4.388905 6.619113 13.693680 18 C 5.456946 4.463542 4.867933 6.859404 13.674181 19 C 5.526808 4.016912 4.465652 6.151646 12.901864 20 C 4.936436 3.326757 3.467504 5.038744 12.098827 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792293 4.838277 1.340324 8.877945 23 C 8.455291 7.935656 6.809329 2.298158 7.752018 24 C 8.845346 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431135 5.370336 26 C 11.273386 10.441010 9.440596 3.704971 4.818495 27 C 12.587593 11.656244 10.704685 4.844014 3.498975 28 C 12.977466 11.827707 10.998586 5.044045 2.586975 29 C 12.119043 10.814824 10.088299 4.204653 3.500518 30 C 10.751226 9.498054 8.739867 2.823618 4.818354 31 C 14.379803 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603866 14.047842 34 H 3.986477 4.119160 3.586335 5.784293 13.122804 35 H 6.247907 5.345056 5.864300 7.791809 14.362502 36 H 6.181413 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658295 3.329761 7.685712 38 H 11.132372 10.508027 9.416603 4.059977 5.615695 39 H 13.392325 12.562960 11.561325 5.803264 3.480441 40 H 12.604999 11.152433 10.535504 4.841791 3.482104 41 H 10.143378 8.746077 8.096192 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939041 43 H 4.000195 3.234112 2.078038 4.614613 11.875698 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982605 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709538 3.552691 2.554554 1.394135 17 C 4.484299 4.662788 4.679486 3.816354 2.384609 18 C 4.846725 5.426298 5.059619 4.341483 2.786105 19 C 4.738310 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575029 1.390575 21 C 5.592010 4.604178 2.498408 1.472198 2.424266 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190650 5.612029 4.708107 5.824182 24 C 8.969955 7.610523 5.671268 4.773333 5.745741 25 C 10.326186 9.035969 6.991594 6.140968 7.019845 26 C 11.444784 10.011480 8.102999 7.267984 8.220778 27 C 12.703126 11.331803 9.338395 8.525724 9.415217 28 C 12.949284 11.760146 9.600237 8.809931 9.569657 29 C 11.978221 10.948850 8.688751 7.912516 8.566129 30 C 10.639340 9.578974 7.349562 6.542393 7.238588 31 C 14.318978 13.167669 10.972414 10.203260 10.922434 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309729 3.996250 34 H 4.281673 3.495587 3.790407 2.785532 2.174619 35 H 5.599717 6.360162 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651597 6.784243 38 H 11.430553 9.852906 8.139628 7.309687 8.353083 39 H 13.576579 12.120255 10.213676 9.408488 10.341501 40 H 12.356094 11.481277 9.143640 8.407654 8.940228 41 H 9.922866 9.026754 6.719897 5.935846 6.508856 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664217 6.081242 5.487402 4.281286 23 C 6.429532 7.627059 8.221840 7.786359 6.640497 24 C 6.543468 7.632153 7.996571 7.391337 6.289054 25 C 7.848110 8.849339 9.095729 8.427537 7.403942 26 C 8.959153 9.998049 10.338813 9.741041 8.707603 27 C 10.183642 11.160526 11.411594 10.768235 9.791987 28 C 10.425166 11.300907 11.382493 10.643283 9.750252 29 C 9.494054 10.304611 10.271427 9.460019 8.610630 30 C 8.171564 9.038186 9.071770 8.280077 7.361718 31 C 11.783889 12.612336 12.633526 11.873571 11.033577 32 H 4.727990 4.846748 5.039871 5.007644 4.812170 33 H 4.037112 5.143732 6.065547 6.028657 5.070153 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285798 8.490901 9.164005 8.798383 7.666066 38 H 8.994955 10.102139 10.580226 10.072905 8.995715 39 H 11.058376 12.059896 12.371536 11.771291 10.783237 40 H 9.913314 10.626442 10.454251 9.577042 8.820384 41 H 7.513259 8.310551 8.230679 7.364842 6.487233 42 H 4.061063 5.005067 5.089439 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499928 1.397113 27 C 7.201069 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810360 9.939827 11.272998 33 H 4.633326 5.291258 6.670202 7.267158 8.716178 34 H 3.878533 4.599700 6.240140 6.583229 7.950674 35 H 6.010100 7.079272 9.170699 8.914642 9.955215 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184180 4.827424 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638571 3.393261 40 H 6.936748 6.178773 5.902658 4.610815 3.394535 41 H 4.465572 3.770900 4.061396 2.659498 2.142540 42 H 2.684595 3.865849 6.051875 5.870071 7.065287 43 H 2.813236 3.526821 5.232942 5.433392 6.755128 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425288 13.664635 13.857841 12.840618 11.518279 33 H 9.578647 10.929140 11.474810 10.773131 9.402138 34 H 8.946381 10.225468 10.606843 9.789128 8.447531 35 H 11.194570 12.223403 12.142962 11.015370 9.868592 36 H 6.234874 7.305224 7.293867 6.206408 4.909553 37 H 2.874555 4.204855 5.250215 5.291670 4.305964 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260662 9.410588 9.524251 8.513313 7.227982 43 H 7.753545 9.007569 9.373749 8.572760 7.247293 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894428 4.154526 0.000000 34 H 11.991976 5.008644 3.572868 0.000000 35 H 13.351930 5.625596 7.021260 4.248734 0.000000 36 H 8.610157 6.653138 5.401913 4.511808 5.828154 37 H 6.580272 10.666583 7.292628 6.987959 10.097964 38 H 4.566924 12.444691 9.315176 8.853398 11.462963 39 H 2.665387 14.558788 11.651962 11.032045 13.184490 40 H 2.667073 13.164984 11.392959 10.308038 11.141451 41 H 4.583015 10.754244 8.960354 7.902976 9.013943 42 H 10.847430 4.578904 3.826683 4.525830 6.122992 43 H 10.749842 5.144614 2.779310 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585782 2.201809 0.000000 39 H 8.302170 4.645020 2.446183 0.000000 40 H 6.530818 6.313310 4.946017 4.292149 0.000000 41 H 4.103899 4.788133 4.288538 4.944314 2.472272 42 H 2.671266 7.020535 8.426212 10.337886 8.855471 43 H 3.372047 6.051966 7.701645 9.822261 9.108618 41 42 43 41 H 0.000000 42 H 6.496033 0.000000 43 H 6.740275 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826857812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474940188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000038 -0.000022 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1893 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1931. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2484 1704. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001093 -0.000000194 -0.000000555 2 9 -0.000001813 0.000002700 0.000000637 3 9 0.000000839 -0.000000048 0.000000333 4 8 -0.000001534 0.000000113 -0.000000581 5 1 -0.000001736 0.000000660 -0.000000330 6 7 -0.000002464 -0.000000327 -0.000001197 7 7 -0.000000894 -0.000000532 -0.000000645 8 7 -0.000001334 -0.000000739 -0.000000941 9 7 0.000000627 -0.000000252 0.000000079 10 7 0.000003711 -0.000000771 0.000001035 11 6 -0.000001703 -0.000000371 -0.000000834 12 6 -0.000002113 -0.000000562 -0.000001046 13 6 -0.000000709 -0.000000862 -0.000000649 14 6 -0.000000735 -0.000000145 -0.000000278 15 6 -0.000000506 0.000000721 0.000000202 16 6 -0.000001285 0.000001335 0.000000171 17 6 -0.000001136 0.000002152 0.000000624 18 6 -0.000000294 0.000002050 0.000000959 19 6 0.000000337 0.000001322 0.000000808 20 6 0.000000309 0.000000808 0.000000473 21 6 0.000000046 -0.000000164 -0.000000134 22 6 -0.000000027 -0.000000251 -0.000000124 23 6 -0.000000483 -0.000000388 -0.000000401 24 6 0.000000420 -0.000000364 0.000000023 25 6 0.000001123 -0.000000429 0.000000198 26 6 0.000000912 -0.000000565 0.000000042 27 6 0.000001584 -0.000000670 0.000000282 28 6 0.000002481 -0.000000660 0.000000574 29 6 0.000002663 -0.000000465 0.000000807 30 6 0.000002010 -0.000000451 0.000000572 31 6 0.000003101 -0.000000652 0.000000994 32 1 -0.000001658 -0.000000211 -0.000000771 33 1 -0.000002586 -0.000000653 -0.000001337 34 1 -0.000001933 0.000001416 -0.000000033 35 1 -0.000000230 0.000002643 0.000001255 36 1 0.000000681 -0.000000171 0.000000182 37 1 -0.000000846 -0.000000429 -0.000000535 38 1 0.000000231 -0.000000653 -0.000000238 39 1 0.000001406 -0.000000770 0.000000179 40 1 0.000003341 -0.000000433 0.000001110 41 1 0.000002145 -0.000000291 0.000000701 42 1 0.000000006 -0.000001065 -0.000000558 43 1 -0.000000861 -0.000001380 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003711 RMS 0.000001150 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 0.000000018 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= -7.91D-11 DEPred=-7.86D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.72927287D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 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1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95689 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 -0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 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2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 -0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 -0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24378 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08786 0.00000 0.00000 0.00001 0.00001 -3.08784 D80 0.05480 0.00000 0.00000 0.00001 0.00001 0.05481 D81 0.06414 0.00000 0.00000 0.00001 0.00001 0.06415 D82 -3.07639 0.00000 0.00000 0.00001 0.00001 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.616025D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233565 5.343779 7.762169 2 9 0 -0.194408 7.364165 1.412216 3 9 0 2.991354 10.101033 4.849274 4 8 0 2.755382 5.899210 5.089570 5 1 0 1.812182 5.708053 5.018230 6 7 0 4.877954 6.224323 1.533473 7 7 0 4.822031 8.232271 2.564656 8 7 0 4.703350 7.230559 3.463965 9 7 0 1.900425 7.716658 8.766761 10 7 0 -0.131165 9.169924 15.925978 11 6 0 4.927769 7.576508 1.427353 12 6 0 4.727049 6.045529 2.830288 13 6 0 4.437388 7.514111 4.849486 14 6 0 2.941733 7.292268 5.172581 15 6 0 2.057498 8.057057 4.146133 16 6 0 1.276719 7.346043 3.235938 17 6 0 0.554450 8.056580 2.294861 18 6 0 0.537358 9.448231 2.270981 19 6 0 1.343654 10.155242 3.146611 20 6 0 2.095439 9.442818 4.036931 21 6 0 2.587089 7.820918 6.500031 22 6 0 2.230945 7.104865 7.620927 23 6 0 1.795333 5.502574 9.373655 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323853 11.084019 26 6 0 1.083432 6.438395 12.146905 27 6 0 0.720718 6.909108 13.395003 28 6 0 0.549310 8.281625 13.593529 29 6 0 0.744330 9.176109 12.536716 30 6 0 1.106468 8.695385 11.293527 31 6 0 0.173852 8.771803 14.881151 32 1 0 5.052083 8.090969 0.489009 33 1 0 4.635056 5.108501 3.351011 34 1 0 1.258572 6.267414 3.203868 35 1 0 -0.148957 9.934308 1.583838 36 1 0 2.595199 8.894971 6.619389 37 1 0 1.646551 4.628500 9.985831 38 1 0 1.216390 5.374989 12.012079 39 1 0 0.571132 6.221924 14.214386 40 1 0 0.610978 10.236044 12.695242 41 1 0 1.258872 9.376323 10.469653 42 1 0 4.715619 8.544803 5.032927 43 1 0 5.023327 6.850325 5.481706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092173 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200268 5.438995 4.154135 4.670013 7 N 6.485190 5.219807 3.473201 4.011160 4.631511 8 N 5.304181 5.311832 3.617959 2.865251 3.618372 9 N 2.598219 7.655188 4.714029 4.189964 4.253677 10 N 9.320896 14.625801 11.546015 11.681501 11.607761 11 C 7.236968 5.126598 4.672523 4.576508 5.108072 12 C 5.570760 5.288711 4.851397 3.002205 3.660250 13 C 4.248635 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479172 17 C 6.330100 1.348810 4.079622 4.160378 3.809751 18 C 7.062350 2.369872 3.618818 5.045753 4.812637 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694515 22 C 1.766743 6.670657 4.151783 2.852438 2.983367 23 C 1.677543 8.414814 6.560969 4.408220 4.360303 24 C 2.557208 8.556306 6.030203 4.879667 4.868673 25 C 3.983338 9.783440 7.036878 6.335878 6.299930 26 C 4.663357 10.850045 8.385136 7.272696 7.202950 27 C 6.038856 12.026293 9.400726 8.610457 8.532536 28 C 6.743324 12.238433 9.259364 9.102745 9.041785 29 C 6.300862 11.310122 8.062342 8.381072 8.348374 30 C 4.997409 10.055084 6.859813 7.001899 6.985809 31 C 8.165394 13.547297 10.504462 10.525737 10.456955 32 H 8.269822 5.376451 5.224832 5.589616 6.057152 33 H 5.028004 5.671918 5.465521 2.679735 3.332821 34 H 4.752034 2.554217 4.517358 2.435547 1.977695 35 H 8.057365 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185852 7.625046 5.178570 5.086250 38 H 4.370052 10.876776 8.763091 7.110867 7.027078 39 H 6.720560 12.875804 10.421626 9.388150 9.293738 40 H 7.134581 11.670605 8.200222 9.014036 8.993448 41 H 4.953979 9.391378 5.925822 6.578385 6.593965 42 H 4.884252 6.213841 2.329950 3.293160 4.059226 43 H 3.905504 6.636983 3.885355 2.490375 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280696 13.506866 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784113 14.312973 13 C 3.585191 2.425727 1.439029 4.671429 12.095539 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259093 3.189736 2.854643 4.635811 12.033016 16 C 4.138301 3.715543 3.436151 5.578205 12.897511 17 C 4.757054 4.279709 4.388905 6.619115 13.693683 18 C 5.456947 4.463544 4.867933 6.859406 13.674185 19 C 5.526808 4.016914 4.465652 6.151648 12.901867 20 C 4.936436 3.326758 3.467504 5.038745 12.098830 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809327 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271427 8.354732 2.431135 5.370336 26 C 11.273383 10.441007 9.440592 3.704971 4.818495 27 C 12.587591 11.656241 10.704681 4.844014 3.498975 28 C 12.977465 11.827706 10.998584 5.044046 2.586975 29 C 12.119044 10.814826 10.088301 4.204654 3.500518 30 C 10.751227 9.498056 8.739869 2.823618 4.818354 31 C 14.379803 13.175459 12.379172 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603864 14.047840 34 H 3.986477 4.119162 3.586335 5.784295 13.122806 35 H 6.247908 5.345059 5.864300 7.791811 14.362506 36 H 6.181413 4.673201 4.143822 2.546044 9.701612 37 H 9.188633 8.839948 7.658294 3.329761 7.685711 38 H 11.132367 10.508021 9.416596 4.059976 5.615696 39 H 13.392322 12.562956 11.561320 5.803264 3.480441 40 H 12.605002 11.152437 10.535508 4.841792 3.482103 41 H 10.143381 8.746082 8.096197 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939040 43 H 4.000195 3.234112 2.078038 4.614611 11.875695 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982605 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816354 2.384609 18 C 4.846727 5.426298 5.059619 4.341483 2.786105 19 C 4.738312 5.332650 4.409824 3.854222 2.431254 20 C 4.279615 4.463511 3.140841 2.575029 1.390575 21 C 5.592010 4.604177 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566056 2.556314 3.607069 23 C 8.789600 7.190648 5.612027 4.708107 5.824183 24 C 8.969954 7.610522 5.671266 4.773333 5.745742 25 C 10.326185 9.035967 6.991592 6.140968 7.019846 26 C 11.444781 10.011476 8.102994 7.267983 8.220780 27 C 12.703124 11.331799 9.338390 8.525723 9.415220 28 C 12.949283 11.760144 9.600236 8.809931 9.569658 29 C 11.978223 10.948850 8.688752 7.912517 8.566129 30 C 10.639342 9.578974 7.349564 6.542393 7.238588 31 C 14.318978 13.167668 10.972412 10.203260 10.922436 32 H 1.077318 3.125869 4.441213 5.198783 4.726864 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281674 3.495587 3.790407 2.785532 2.174619 35 H 5.599719 6.360162 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519016 5.651596 6.784244 38 H 11.430548 9.852900 8.139620 7.309686 8.353087 39 H 13.576575 12.120250 10.213669 9.408487 10.341505 40 H 12.356097 11.481279 9.143644 8.407655 8.940228 41 H 9.922869 9.026757 6.719902 5.935847 6.508854 42 H 3.739353 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973370 4.270904 2.989839 22 C 4.494090 5.664219 6.081244 5.487403 4.281286 23 C 6.429535 7.627061 8.221842 7.786361 6.640498 24 C 6.543470 7.632155 7.996573 7.391339 6.289055 25 C 7.848113 8.849342 9.095732 8.427539 7.403944 26 C 8.959158 9.998055 10.338819 9.741045 8.707606 27 C 10.183647 11.160533 11.411601 10.768239 9.791989 28 C 10.425168 11.300910 11.382496 10.643285 9.750254 29 C 9.494053 10.304610 10.271426 9.460019 8.610631 30 C 8.171563 9.038184 9.071769 8.280077 7.361718 31 C 11.783891 12.612339 12.633530 11.873574 11.033579 32 H 4.727992 4.846750 5.039874 5.007646 4.812171 33 H 4.037110 5.143730 6.065546 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686816 37 H 7.285800 8.490904 9.164008 8.798384 7.666067 38 H 8.994962 10.102149 10.580235 10.072911 8.995718 39 H 11.058383 12.059905 12.371545 11.771297 10.783240 40 H 9.913312 10.626438 10.454247 9.577040 8.820384 41 H 7.513255 8.310545 8.230673 7.364839 6.487232 42 H 4.061063 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394763 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773316 7.727947 6.606781 5.678729 4.211372 32 H 6.502423 7.732754 9.810360 9.939827 11.272997 33 H 4.633325 5.291256 6.670200 7.267156 8.716176 34 H 3.878534 4.599701 6.240142 6.583231 7.950676 35 H 6.010101 7.079274 9.170702 8.914645 9.955218 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184178 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870069 7.065285 43 H 2.813235 3.526819 5.232939 5.433389 6.755125 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425286 13.664634 13.857842 12.840620 11.518281 33 H 9.578643 10.929135 11.474807 10.773131 9.402139 34 H 8.946386 10.225473 10.606845 9.789127 8.447530 35 H 11.194577 12.223411 12.142966 11.015369 9.868590 36 H 6.234873 7.305223 7.293867 6.206409 4.909554 37 H 2.874555 4.204854 5.250214 5.291669 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260656 9.410583 9.524249 8.513316 7.227984 43 H 7.753537 9.007562 9.373746 8.572762 7.247295 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991978 5.008646 3.572866 0.000000 35 H 13.351934 5.625599 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828154 37 H 6.580270 10.666582 7.292626 6.987961 10.097967 38 H 4.566925 12.444687 9.315170 8.853406 11.462974 39 H 2.665387 14.558786 11.651957 11.032052 13.184501 40 H 2.667073 13.164987 11.392960 10.308035 11.141447 41 H 4.583015 10.754248 8.960356 7.902971 9.013936 42 H 10.847428 4.578904 3.826683 4.525830 6.122992 43 H 10.749839 5.144614 2.779310 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201810 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530820 6.313309 4.946017 4.292149 0.000000 41 H 4.103902 4.788132 4.288538 4.944315 2.472272 42 H 2.671266 7.020533 8.426203 10.337879 8.855476 43 H 3.372047 6.051964 7.701633 9.822252 9.108623 41 42 43 41 H 0.000000 42 H 6.496039 0.000000 43 H 6.740282 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0826393620 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474476007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2606 628. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3314 2647. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 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 -0.000001073 -0.000000261 -0.000000565 2 9 -0.000001808 0.000002716 0.000000684 3 9 0.000000892 -0.000000004 0.000000339 4 8 -0.000001560 0.000000088 -0.000000572 5 1 -0.000001703 0.000000659 -0.000000339 6 7 -0.000002455 -0.000000355 -0.000001140 7 7 -0.000000957 -0.000000565 -0.000000677 8 7 -0.000001244 -0.000000692 -0.000000829 9 7 0.000000649 -0.000000246 0.000000135 10 7 0.000003687 -0.000000748 0.000001101 11 6 -0.000001675 -0.000000361 -0.000000848 12 6 -0.000002174 -0.000000580 -0.000001188 13 6 -0.000000674 -0.000000877 -0.000000727 14 6 -0.000000665 -0.000000101 -0.000000364 15 6 -0.000000562 0.000000761 0.000000155 16 6 -0.000001292 0.000001370 0.000000187 17 6 -0.000001124 0.000002085 0.000000586 18 6 -0.000000244 0.000002163 0.000000990 19 6 0.000000377 0.000001161 0.000000848 20 6 0.000000157 0.000000827 0.000000414 21 6 0.000000003 -0.000000127 -0.000000057 22 6 -0.000000104 -0.000000240 -0.000000124 23 6 -0.000000495 -0.000000359 -0.000000355 24 6 0.000000415 -0.000000399 -0.000000028 25 6 0.000001112 -0.000000463 0.000000206 26 6 0.000000899 -0.000000598 0.000000079 27 6 0.000001551 -0.000000617 0.000000296 28 6 0.000002440 -0.000000595 0.000000694 29 6 0.000002664 -0.000000508 0.000000861 30 6 0.000002001 -0.000000380 0.000000605 31 6 0.000003182 -0.000000742 0.000000760 32 1 -0.000001660 -0.000000211 -0.000000760 33 1 -0.000002564 -0.000000634 -0.000001337 34 1 -0.000001917 0.000001414 -0.000000037 35 1 -0.000000219 0.000002624 0.000001267 36 1 0.000000695 -0.000000170 0.000000174 37 1 -0.000000830 -0.000000421 -0.000000542 38 1 0.000000223 -0.000000643 -0.000000238 39 1 0.000001405 -0.000000770 0.000000147 40 1 0.000003362 -0.000000449 0.000001094 41 1 0.000002169 -0.000000296 0.000000692 42 1 -0.000000004 -0.000001079 -0.000000547 43 1 -0.000000879 -0.000001377 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000023 Search for a local minimum. Step number 223 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 Trust test= 0.00D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-7.78080224D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03512 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 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-0.00004 -0.00004 0.06411 D82 -3.07638 -0.00000 0.00000 -0.00004 -0.00004 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.752307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233580 5.343779 7.762172 2 9 0 -0.194415 7.364144 1.412229 3 9 0 2.991346 10.101034 4.849270 4 8 0 2.755397 5.899210 5.089573 5 1 0 1.812198 5.708048 5.018233 6 7 0 4.877955 6.224333 1.533468 7 7 0 4.822021 8.232282 2.564650 8 7 0 4.703353 7.230569 3.463961 9 7 0 1.900430 7.716657 8.766761 10 7 0 -0.131176 9.169927 15.925973 11 6 0 4.927758 7.576518 1.427347 12 6 0 4.727058 6.045539 2.830284 13 6 0 4.437394 7.514121 4.849482 14 6 0 2.941741 7.292270 5.172582 15 6 0 2.057497 8.057052 4.146136 16 6 0 1.276719 7.346033 3.235945 17 6 0 0.554443 8.056564 2.294870 18 6 0 0.537342 9.448215 2.270989 19 6 0 1.343638 10.155231 3.146615 20 6 0 2.095431 9.442814 4.036933 21 6 0 2.587096 7.820919 6.500032 22 6 0 2.230954 7.104865 7.620929 23 6 0 1.795344 5.502574 9.373657 24 6 0 1.660194 6.847936 9.749144 25 6 0 1.278788 7.323852 11.084018 26 6 0 1.083384 6.438392 12.146893 27 6 0 0.720666 6.909106 13.394990 28 6 0 0.549305 8.281627 13.593526 29 6 0 0.744374 9.176114 12.536725 30 6 0 1.106515 8.695389 11.293537 31 6 0 0.173844 8.771806 14.881147 32 1 0 5.052064 8.090979 0.489002 33 1 0 4.635075 5.108511 3.351009 34 1 0 1.258578 6.267404 3.203876 35 1 0 -0.148978 9.934287 1.583848 36 1 0 2.595203 8.894971 6.619389 37 1 0 1.646569 4.628498 9.985834 38 1 0 1.216303 5.374982 12.012059 39 1 0 0.571042 6.221919 14.214363 40 1 0 0.611058 10.236052 12.695259 41 1 0 1.258956 9.376330 10.469672 42 1 0 4.715620 8.544814 5.032921 43 1 0 5.023338 6.850338 5.481701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092165 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799902 4.446619 4.551622 0.965017 0.000000 6 N 6.823843 5.200269 5.438993 4.154134 4.670011 7 N 6.485192 5.219805 3.473197 4.011159 4.631508 8 N 5.304184 5.311833 3.617958 2.865251 3.618371 9 N 2.598218 7.655180 4.714031 4.189964 4.253676 10 N 9.320897 14.625786 11.546014 11.681501 11.607760 11 C 7.236969 5.126596 4.672519 4.576506 5.108068 12 C 5.570764 5.288713 4.851396 3.002206 3.660250 13 C 4.248640 5.769822 2.963642 2.344076 3.190929 14 C 3.317241 4.897029 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479170 17 C 6.330095 1.348810 4.079622 4.160378 3.809749 18 C 7.062345 2.369872 3.618818 5.045753 4.812636 19 C 6.726473 3.628205 2.370003 4.886908 4.847674 20 C 5.540630 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816458 2.843828 2.389704 2.694516 22 C 1.766743 6.670651 4.151784 2.852439 2.983366 23 C 1.677544 8.414804 6.560970 4.408220 4.360301 24 C 2.557209 8.556295 6.030205 4.879667 4.868671 25 C 3.983338 9.783428 7.036879 6.335879 6.299928 26 C 4.663358 10.850014 8.385139 7.272696 7.202941 27 C 6.038857 12.026263 9.400729 8.610457 8.532528 28 C 6.743325 12.238419 9.259364 9.102746 9.041784 29 C 6.300863 11.310127 8.062339 8.381073 8.348379 30 C 4.997409 10.055092 6.859810 7.001899 6.985816 31 C 8.165395 13.547283 10.504461 10.525737 10.456953 32 H 8.269823 5.376446 5.224828 5.589614 6.057147 33 H 5.028010 5.671924 5.465521 2.679738 3.332824 34 H 4.752029 2.554217 4.517359 2.435547 1.977693 35 H 8.057359 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102451 2.178264 3.367578 3.651476 37 H 2.408502 9.185841 7.625048 5.178569 5.086247 38 H 4.370053 10.876731 8.763097 7.110867 7.027063 39 H 6.720561 12.875762 10.421630 9.388150 9.293726 40 H 7.134582 11.670622 8.200216 9.014036 8.993458 41 H 4.953980 9.391404 5.925815 6.578387 6.593979 42 H 4.884256 6.213842 2.329950 3.293160 4.059226 43 H 3.905511 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017670 0.000000 10 N 15.521343 14.280697 13.506870 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784116 14.312977 13 C 3.585191 2.425727 1.439029 4.671433 12.095543 14 C 4.258234 3.349684 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854643 4.635808 12.033010 16 C 4.138301 3.715540 3.436153 5.578199 12.897502 17 C 4.757054 4.279706 4.388906 6.619108 13.693671 18 C 5.456947 4.463541 4.867934 6.859400 13.674171 19 C 5.526807 4.016910 4.465651 6.151643 12.901856 20 C 4.936435 3.326755 3.467503 5.038742 12.098823 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792293 4.838279 1.340324 8.877945 23 C 8.455294 7.935658 6.809332 2.298158 7.752019 24 C 8.845348 7.970603 6.993622 1.333216 6.837680 25 C 10.265279 9.271428 8.354737 2.431134 5.370337 26 C 11.273392 10.441017 9.440605 3.704972 4.818494 27 C 12.587599 11.656250 10.704694 4.844015 3.498975 28 C 12.977468 11.827707 10.998588 5.044045 2.586975 29 C 12.119041 10.814819 10.088295 4.204653 3.500518 30 C 10.751223 9.498048 8.739863 2.823617 4.818354 31 C 14.379805 13.175459 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603869 14.047846 34 H 3.986478 4.119160 3.586336 5.784289 13.122797 35 H 6.247908 5.345056 5.864301 7.791803 14.362489 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188636 8.839950 7.658298 3.329761 7.685714 38 H 11.132383 10.508040 9.416618 4.059979 5.615695 39 H 13.392334 12.562970 11.561338 5.803265 3.480441 40 H 12.604994 11.152424 10.535496 4.841790 3.482104 41 H 10.143371 8.746066 8.096181 2.462906 5.634384 42 H 4.202042 2.490254 2.046712 4.748968 11.939044 43 H 4.000195 3.234113 2.078038 4.614617 11.875703 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982603 3.592242 2.540350 1.555754 0.000000 16 C 4.080961 3.709539 3.552692 2.554555 1.394135 17 C 4.484298 4.662790 4.679487 3.816355 2.384609 18 C 4.846724 5.426300 5.059619 4.341483 2.786105 19 C 4.738308 5.332651 4.409824 3.854222 2.431254 20 C 4.279612 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604179 2.498408 1.472198 2.424265 22 C 6.771681 5.504814 3.566060 2.556314 3.607067 23 C 8.789603 7.190653 5.612033 4.708107 5.824179 24 C 8.969956 7.610526 5.671272 4.773334 5.745738 25 C 10.326186 9.035971 6.991597 6.140968 7.019842 26 C 11.444790 10.011488 8.103011 7.267986 8.220771 27 C 12.703131 11.331810 9.338405 8.525725 9.415211 28 C 12.949284 11.760149 9.600240 8.809931 9.569653 29 C 11.978217 10.948847 8.688746 7.912515 8.566129 30 C 10.639336 9.578971 7.349557 6.542392 7.238589 31 C 14.318978 13.167672 10.972416 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198781 4.726861 33 H 3.142801 1.075935 2.841031 3.309730 3.996252 34 H 4.281673 3.495590 3.790408 2.785532 2.174619 35 H 5.599716 6.360164 6.128325 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666124 37 H 9.628329 7.918290 6.519021 5.651597 6.784240 38 H 11.430563 9.852920 8.139646 7.309690 8.353074 39 H 13.576587 12.120266 10.213690 9.408490 10.341492 40 H 12.356086 11.481271 9.143630 8.407652 8.940231 41 H 9.922857 9.026747 6.719883 5.935844 6.508861 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811415 2.398479 1.384451 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973368 4.270903 2.989839 22 C 4.494086 5.664214 6.081239 5.487399 4.281284 23 C 6.429528 7.627053 8.221834 7.786355 6.640495 24 C 6.543463 7.632147 7.996565 7.391333 6.289052 25 C 7.848105 8.849332 9.095722 8.427532 7.403939 26 C 8.959140 9.998031 10.338795 9.741029 8.707597 27 C 10.183628 11.160509 11.411577 10.768223 9.791981 28 C 10.425160 11.300899 11.382484 10.643276 9.750248 29 C 9.494055 10.304613 10.271428 9.460019 8.610630 30 C 8.171567 9.038190 9.071774 8.280079 7.361718 31 C 11.783882 12.612327 12.633517 11.873564 11.033572 32 H 4.727988 4.846745 5.039868 5.007640 4.812167 33 H 4.037115 5.143735 6.065549 6.028658 5.070154 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947822 4.854801 4.842463 3.900619 2.686816 37 H 7.285793 8.490895 9.164000 8.798379 7.666064 38 H 8.994935 10.102113 10.580201 10.072889 8.995707 39 H 11.058358 12.059872 12.371513 11.771275 10.783229 40 H 9.913321 10.626451 10.454259 9.577046 8.820386 41 H 7.513271 8.310567 8.230693 7.364851 6.487237 42 H 4.061064 5.005068 5.089441 4.185912 2.943431 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376946 0.000000 23 C 3.776151 2.414364 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792878 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810361 9.939827 11.272998 33 H 4.633327 5.291261 6.670206 7.267162 8.716182 34 H 3.878532 4.599697 6.240135 6.583224 7.950669 35 H 6.010099 7.079269 9.170692 8.914635 9.955206 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933634 38 H 6.184183 4.827425 2.704206 2.736314 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465569 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051878 5.870074 7.065291 43 H 2.813237 3.526824 5.232948 5.433398 6.755134 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425293 13.664639 13.857841 12.840613 11.518274 33 H 9.578657 10.929149 11.474814 10.773130 9.402137 34 H 8.946367 10.225455 10.606838 9.789130 8.447535 35 H 11.194548 12.223382 12.142951 11.015371 9.868596 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204856 5.250218 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260675 9.410599 9.524253 8.513307 7.227974 43 H 7.753562 9.007585 9.373755 8.572755 7.247286 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894432 4.154526 0.000000 34 H 11.991969 5.008643 3.572872 0.000000 35 H 13.351918 5.625594 7.021263 4.248734 0.000000 36 H 8.610156 6.653136 5.401914 4.511807 5.828153 37 H 6.580274 10.666583 7.292632 6.987954 10.097957 38 H 4.566924 12.444699 9.315191 8.853377 11.462933 39 H 2.665387 14.558795 11.651975 11.032027 13.184461 40 H 2.667073 13.164976 11.392954 10.308046 11.141462 41 H 4.583014 10.754236 8.960348 7.902988 9.013960 42 H 10.847432 4.578905 3.826682 4.525831 6.122994 43 H 10.749847 5.144615 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530814 6.313314 4.946017 4.292149 0.000000 41 H 4.103894 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426233 10.337903 8.855458 43 H 3.372047 6.051971 7.701673 9.822283 9.108606 41 42 43 41 H 0.000000 42 H 6.496014 0.000000 43 H 6.740257 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0828016969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0476099333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2413 2019. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2332 1508. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001106 -0.000000185 -0.000000525 2 9 -0.000001820 0.000002692 0.000000632 3 9 0.000000844 -0.000000039 0.000000339 4 8 -0.000001543 0.000000095 -0.000000594 5 1 -0.000001715 0.000000660 -0.000000324 6 7 -0.000002450 -0.000000329 -0.000001194 7 7 -0.000000899 -0.000000547 -0.000000634 8 7 -0.000001330 -0.000000753 -0.000000960 9 7 0.000000646 -0.000000310 0.000000090 10 7 0.000003710 -0.000000764 0.000001053 11 6 -0.000001700 -0.000000368 -0.000000841 12 6 -0.000002131 -0.000000549 -0.000001037 13 6 -0.000000691 -0.000000858 -0.000000639 14 6 -0.000000789 -0.000000084 -0.000000235 15 6 -0.000000527 0.000000677 0.000000157 16 6 -0.000001249 0.000001406 0.000000203 17 6 -0.000001127 0.000002052 0.000000640 18 6 -0.000000376 0.000001954 0.000000876 19 6 0.000000396 0.000001600 0.000000864 20 6 0.000000341 0.000000650 0.000000515 21 6 0.000000029 -0.000000189 -0.000000096 22 6 -0.000000021 -0.000000202 -0.000000170 23 6 -0.000000475 -0.000000394 -0.000000434 24 6 0.000000415 -0.000000329 0.000000005 25 6 0.000001121 -0.000000433 0.000000192 26 6 0.000000914 -0.000000594 0.000000056 27 6 0.000001586 -0.000000679 0.000000272 28 6 0.000002473 -0.000000641 0.000000616 29 6 0.000002663 -0.000000467 0.000000795 30 6 0.000001998 -0.000000430 0.000000559 31 6 0.000003100 -0.000000660 0.000000968 32 1 -0.000001655 -0.000000213 -0.000000769 33 1 -0.000002588 -0.000000647 -0.000001342 34 1 -0.000001933 0.000001425 -0.000000037 35 1 -0.000000234 0.000002666 0.000001240 36 1 0.000000688 -0.000000205 0.000000180 37 1 -0.000000843 -0.000000408 -0.000000541 38 1 0.000000243 -0.000000638 -0.000000235 39 1 0.000001415 -0.000000778 0.000000175 40 1 0.000003340 -0.000000430 0.000001101 41 1 0.000002144 -0.000000300 0.000000703 42 1 -0.000000002 -0.000001082 -0.000000560 43 1 -0.000000861 -0.000001372 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003710 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000026 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= 1.00D-11 DEPred=-5.75D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-7.87026747D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03512 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 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-3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08789 0.00000 0.00000 0.00004 0.00004 -3.08785 D80 0.05477 0.00000 0.00000 0.00004 0.00004 0.05481 D81 0.06411 0.00000 0.00000 0.00004 0.00004 0.06415 D82 -3.07642 0.00000 0.00000 0.00004 0.00004 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-4.999147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233565 5.343779 7.762169 2 9 0 -0.194406 7.364162 1.412213 3 9 0 2.991351 10.101033 4.849274 4 8 0 2.755381 5.899210 5.089570 5 1 0 1.812181 5.708053 5.018230 6 7 0 4.877957 6.224324 1.533475 7 7 0 4.822031 8.232272 2.564657 8 7 0 4.703350 7.230560 3.463966 9 7 0 1.900424 7.716658 8.766761 10 7 0 -0.131162 9.169924 15.925979 11 6 0 4.927771 7.576508 1.427355 12 6 0 4.727050 6.045530 2.830289 13 6 0 4.437387 7.514112 4.849487 14 6 0 2.941731 7.292269 5.172580 15 6 0 2.057496 8.057057 4.146132 16 6 0 1.276719 7.346042 3.235936 17 6 0 0.554450 8.056578 2.294859 18 6 0 0.537357 9.448229 2.270979 19 6 0 1.343652 10.155241 3.146610 20 6 0 2.095437 9.442818 4.036930 21 6 0 2.587086 7.820918 6.500031 22 6 0 2.230944 7.104865 7.620927 23 6 0 1.795333 5.502574 9.373656 24 6 0 1.660189 6.847937 9.749143 25 6 0 1.278787 7.323853 11.084019 26 6 0 1.083428 6.438394 12.146904 27 6 0 0.720714 6.909108 13.395003 28 6 0 0.549311 8.281625 13.593530 29 6 0 0.744335 9.176109 12.536718 30 6 0 1.106473 8.695385 11.293528 31 6 0 0.173854 8.771803 14.881152 32 1 0 5.052086 8.090970 0.489010 33 1 0 4.635056 5.108502 3.351013 34 1 0 1.258573 6.267413 3.203866 35 1 0 -0.148957 9.934305 1.583835 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646553 4.628499 9.985832 38 1 0 1.216382 5.374988 12.012077 39 1 0 0.571125 6.221923 14.214385 40 1 0 0.610987 10.236044 12.695245 41 1 0 1.258880 9.376324 10.469656 42 1 0 4.715617 8.544805 5.032927 43 1 0 5.023326 6.850327 5.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446622 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154135 4.670014 7 N 6.485190 5.219807 3.473202 4.011160 4.631512 8 N 5.304180 5.311831 3.617960 2.865251 3.618373 9 N 2.598219 7.655190 4.714029 4.189964 4.253677 10 N 9.320896 14.625805 11.546014 11.681501 11.607762 11 C 7.236968 5.126599 4.672524 4.576508 5.108073 12 C 5.570760 5.288711 4.851397 3.002205 3.660251 13 C 4.248634 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951780 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040972 2.343182 3.623920 2.777719 2.479173 17 C 6.330102 1.348810 4.079622 4.160378 3.809752 18 C 7.062351 2.369872 3.618818 5.045753 4.812638 19 C 6.726478 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843826 2.389704 2.694515 22 C 1.766743 6.670659 4.151783 2.852438 2.983367 23 C 1.677543 8.414817 6.560968 4.408220 4.360303 24 C 2.557208 8.556309 6.030202 4.879667 4.868673 25 C 3.983338 9.783443 7.036878 6.335878 6.299930 26 C 4.663357 10.850046 8.385135 7.272696 7.202949 27 C 6.038856 12.026295 9.400726 8.610457 8.532535 28 C 6.743324 12.238437 9.259363 9.102746 9.041785 29 C 6.300862 11.310128 8.062341 8.381072 8.348375 30 C 4.997409 10.055090 6.859812 7.001899 6.985810 31 C 8.165394 13.547302 10.504461 10.525737 10.456955 32 H 8.269822 5.376451 5.224834 5.589617 6.057153 33 H 5.028003 5.671918 5.465521 2.679735 3.332822 34 H 4.752035 2.554217 4.517358 2.435547 1.977696 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178262 3.367578 3.651474 37 H 2.408502 9.185854 7.625046 5.178570 5.086250 38 H 4.370052 10.876776 8.763091 7.110867 7.027077 39 H 6.720560 12.875805 10.421626 9.388150 9.293737 40 H 7.134581 11.670611 8.200220 9.014036 8.993449 41 H 4.953979 9.391384 5.925820 6.578386 6.593967 42 H 4.884251 6.213840 2.329950 3.293160 4.059226 43 H 3.905503 6.636983 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033017 16 C 4.138301 3.715543 3.436151 5.578206 12.897514 17 C 4.757055 4.279709 4.388905 6.619117 13.693686 18 C 5.456948 4.463545 4.867933 6.859408 13.674188 19 C 5.526809 4.016915 4.465652 6.151649 12.901869 20 C 4.936437 3.326759 3.467504 5.038745 12.098830 21 C 5.697708 4.544376 3.747637 2.370747 9.902384 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809326 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354731 2.431135 5.370336 26 C 11.273383 10.441007 9.440592 3.704971 4.818495 27 C 12.587591 11.656241 10.704681 4.844014 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119043 10.814824 10.088299 4.204654 3.500518 30 C 10.751227 9.498054 8.739867 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603864 14.047838 34 H 3.986477 4.119162 3.586334 5.784296 13.122808 35 H 6.247909 5.345059 5.864300 7.791813 14.362510 36 H 6.181413 4.673201 4.143822 2.546044 9.701612 37 H 9.188632 8.839948 7.658293 3.329761 7.685711 38 H 11.132368 10.508022 9.416596 4.059976 5.615696 39 H 13.392322 12.562956 11.561320 5.803264 3.480441 40 H 12.605001 11.152435 10.535505 4.841791 3.482103 41 H 10.143380 8.746080 8.096194 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484302 4.662788 4.679486 3.816354 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463511 3.140841 2.575029 1.390575 21 C 5.592011 4.604177 2.498406 1.472198 2.424266 22 C 6.771681 5.504811 3.566056 2.556314 3.607070 23 C 8.789600 7.190647 5.612026 4.708107 5.824184 24 C 8.969954 7.610521 5.671265 4.773333 5.745743 25 C 10.326185 9.035966 6.991591 6.140968 7.019847 26 C 11.444781 10.011475 8.102994 7.267984 8.220781 27 C 12.703124 11.331799 9.338390 8.525723 9.415221 28 C 12.949283 11.760143 9.600234 8.809931 9.569660 29 C 11.978222 10.948849 8.688750 7.912517 8.566131 30 C 10.639341 9.578973 7.349562 6.542393 7.238590 31 C 14.318977 13.167667 10.972411 10.203260 10.922437 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996248 34 H 4.281675 3.495587 3.790407 2.785532 2.174619 35 H 5.599720 6.360163 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918284 6.519015 5.651596 6.784245 38 H 11.430549 9.852900 8.139620 7.309686 8.353087 39 H 13.576576 12.120250 10.213669 9.408487 10.341505 40 H 12.356096 11.481278 9.143641 8.407655 8.940230 41 H 9.922868 9.026756 6.719899 5.935847 6.508856 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494091 5.664220 6.081245 5.487403 4.281287 23 C 6.429536 7.627063 8.221844 7.786362 6.640498 24 C 6.543472 7.632158 7.996575 7.391340 6.289056 25 C 7.848115 8.849344 9.095734 8.427540 7.403944 26 C 8.959159 9.998057 10.338820 9.741046 8.707606 27 C 10.183648 11.160534 11.411602 10.768240 9.791990 28 C 10.425171 11.300913 11.382498 10.643287 9.750255 29 C 9.494057 10.304614 10.271430 9.460021 8.610633 30 C 8.171567 9.038189 9.071773 8.280079 7.361720 31 C 11.783894 12.612342 12.633533 11.873576 11.033580 32 H 4.727993 4.846752 5.039876 5.007648 4.812173 33 H 4.037110 5.143730 6.065546 6.028656 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686816 37 H 7.285802 8.490906 9.164009 8.798385 7.666067 38 H 8.994962 10.102149 10.580235 10.072911 8.995718 39 H 11.058383 12.059906 12.371545 11.771297 10.783240 40 H 9.913316 10.626443 10.454252 9.577043 8.820386 41 H 7.513259 8.310551 8.230678 7.364842 6.487234 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455530 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272997 33 H 4.633324 5.291256 6.670198 7.267155 8.716175 34 H 3.878534 4.599702 6.240144 6.583233 7.950679 35 H 6.010101 7.079275 9.170704 8.914647 9.955220 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184178 4.827423 2.704206 2.736314 2.159458 39 H 8.132167 6.856258 5.044681 4.638570 3.393261 40 H 6.936749 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865846 6.051871 5.870067 7.065284 43 H 2.813235 3.526818 5.232937 5.433387 6.755123 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425287 13.664634 13.857841 12.840619 11.518281 33 H 9.578642 10.929135 11.474806 10.773129 9.402137 34 H 8.946387 10.225475 10.606848 9.789130 8.447533 35 H 11.194579 12.223413 12.142969 11.015374 9.868595 36 H 6.234873 7.305223 7.293867 6.206409 4.909553 37 H 2.874555 4.204854 5.250214 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260656 9.410582 9.524247 8.513313 7.227981 43 H 7.753536 9.007561 9.373744 8.572758 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894425 4.154526 0.000000 34 H 11.991980 5.008647 3.572865 0.000000 35 H 13.351938 5.625601 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828154 37 H 6.580271 10.666582 7.292625 6.987963 10.097969 38 H 4.566925 12.444688 9.315170 8.853406 11.462973 39 H 2.665387 14.558786 11.651957 11.032052 13.184501 40 H 2.667073 13.164987 11.392958 10.308039 11.141453 41 H 4.583015 10.754247 8.960354 7.902976 9.013942 42 H 10.847426 4.578904 3.826683 4.525829 6.122992 43 H 10.749837 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585780 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530819 6.313309 4.946017 4.292149 0.000000 41 H 4.103901 4.788133 4.288538 4.944314 2.472272 42 H 2.671266 7.020532 8.426204 10.337879 8.855472 43 H 3.372047 6.051962 7.701634 9.822252 9.108619 41 42 43 41 H 0.000000 42 H 6.496035 0.000000 43 H 6.740278 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825823807 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473906206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= -0.000037 0.000021 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2813 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3230 3171. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001073 -0.000000286 -0.000000547 2 9 -0.000001814 0.000002715 0.000000680 3 9 0.000000901 0.000000031 0.000000347 4 8 -0.000001609 0.000000076 -0.000000564 5 1 -0.000001676 0.000000649 -0.000000352 6 7 -0.000002465 -0.000000378 -0.000001110 7 7 -0.000000975 -0.000000591 -0.000000679 8 7 -0.000001224 -0.000000662 -0.000000772 9 7 0.000000641 -0.000000295 0.000000124 10 7 0.000003684 -0.000000753 0.000001087 11 6 -0.000001658 -0.000000346 -0.000000849 12 6 -0.000002190 -0.000000584 -0.000001242 13 6 -0.000000655 -0.000000875 -0.000000766 14 6 -0.000000654 -0.000000032 -0.000000329 15 6 -0.000000588 0.000000735 0.000000129 16 6 -0.000001255 0.000001406 0.000000251 17 6 -0.000001140 0.000002003 0.000000570 18 6 -0.000000291 0.000002099 0.000000932 19 6 0.000000394 0.000001428 0.000000854 20 6 0.000000178 0.000000646 0.000000457 21 6 -0.000000011 -0.000000144 -0.000000017 22 6 -0.000000100 -0.000000182 -0.000000142 23 6 -0.000000503 -0.000000340 -0.000000365 24 6 0.000000434 -0.000000368 -0.000000065 25 6 0.000001110 -0.000000480 0.000000226 26 6 0.000000907 -0.000000588 0.000000050 27 6 0.000001563 -0.000000678 0.000000281 28 6 0.000002436 -0.000000588 0.000000690 29 6 0.000002674 -0.000000484 0.000000801 30 6 0.000002004 -0.000000386 0.000000601 31 6 0.000003169 -0.000000713 0.000000839 32 1 -0.000001661 -0.000000210 -0.000000758 33 1 -0.000002557 -0.000000629 -0.000001339 34 1 -0.000001913 0.000001418 -0.000000039 35 1 -0.000000214 0.000002631 0.000001268 36 1 0.000000700 -0.000000209 0.000000166 37 1 -0.000000826 -0.000000418 -0.000000546 38 1 0.000000224 -0.000000635 -0.000000230 39 1 0.000001408 -0.000000769 0.000000156 40 1 0.000003354 -0.000000442 0.000001099 41 1 0.000002162 -0.000000302 0.000000698 42 1 0.000000002 -0.000001098 -0.000000550 43 1 -0.000000891 -0.000001372 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000015 Search for a local minimum. Step number 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= 3.27D-11 DEPred=-5.00D-12 R=-6.55D+00 Trust test=-6.55D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.17852773D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00000 -0.00000 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00000 -0.00000 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00000 -0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 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-3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00003 -0.00003 -3.08787 D80 0.05481 -0.00000 0.00000 -0.00003 -0.00003 0.05478 D81 0.06415 -0.00000 0.00000 -0.00003 -0.00003 0.06412 D82 -3.07638 -0.00000 0.00000 -0.00003 -0.00003 -3.07641 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-2.386114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233576 5.343779 7.762171 2 9 0 -0.194411 7.364149 1.412223 3 9 0 2.991346 10.101034 4.849272 4 8 0 2.755392 5.899210 5.089572 5 1 0 1.812192 5.708050 5.018232 6 7 0 4.877956 6.224330 1.533471 7 7 0 4.822024 8.232279 2.564652 8 7 0 4.703352 7.230566 3.463963 9 7 0 1.900428 7.716658 8.766761 10 7 0 -0.131172 9.169926 15.925975 11 6 0 4.927762 7.576515 1.427350 12 6 0 4.727055 6.045536 2.830286 13 6 0 4.437391 7.514118 4.849484 14 6 0 2.941737 7.292270 5.172581 15 6 0 2.057497 8.057054 4.146135 16 6 0 1.276719 7.346036 3.235942 17 6 0 0.554445 8.056568 2.294866 18 6 0 0.537347 9.448220 2.270985 19 6 0 1.343642 10.155235 3.146613 20 6 0 2.095432 9.442815 4.036932 21 6 0 2.587092 7.820919 6.500032 22 6 0 2.230951 7.104865 7.620928 23 6 0 1.795341 5.502574 9.373657 24 6 0 1.660193 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083397 6.438392 12.146896 27 6 0 0.720681 6.909106 13.394994 28 6 0 0.549307 8.281626 13.593528 29 6 0 0.744362 9.176112 12.536723 30 6 0 1.106502 8.695388 11.293534 31 6 0 0.173847 8.771804 14.881148 32 1 0 5.052071 8.090976 0.489004 33 1 0 4.635069 5.108508 3.351011 34 1 0 1.258577 6.267407 3.203872 35 1 0 -0.148971 9.934293 1.583843 36 1 0 2.595200 8.894971 6.619389 37 1 0 1.646564 4.628499 9.985833 38 1 0 1.216327 5.374984 12.012064 39 1 0 0.571068 6.221920 14.214370 40 1 0 0.611037 10.236050 12.695255 41 1 0 1.258933 9.376328 10.469668 42 1 0 4.715618 8.544812 5.032923 43 1 0 5.023334 6.850335 5.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092169 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799904 4.446619 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154135 4.670012 7 N 6.485191 5.219805 3.473200 4.011159 4.631509 8 N 5.304183 5.311832 3.617959 2.865251 3.618371 9 N 2.598219 7.655184 4.714030 4.189964 4.253676 10 N 9.320897 14.625793 11.546014 11.681501 11.607761 11 C 7.236968 5.126597 4.672522 4.576507 5.108069 12 C 5.570762 5.288712 4.851397 3.002206 3.660250 13 C 4.248638 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479171 17 C 6.330097 1.348810 4.079622 4.160378 3.809749 18 C 7.062347 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628206 2.370003 4.886908 4.847675 20 C 5.540630 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670654 4.151783 2.852438 2.983367 23 C 1.677543 8.414808 6.560969 4.408220 4.360302 24 C 2.557209 8.556300 6.030203 4.879667 4.868672 25 C 3.983338 9.783433 7.036879 6.335878 6.299929 26 C 4.663357 10.850024 8.385138 7.272696 7.202944 27 C 6.038857 12.026273 9.400728 8.610457 8.532530 28 C 6.743324 12.238426 9.259363 9.102745 9.041785 29 C 6.300863 11.310128 8.062339 8.381073 8.348378 30 C 4.997409 10.055092 6.859810 7.001899 6.985815 31 C 8.165395 13.547290 10.504461 10.525737 10.456954 32 H 8.269822 5.376447 5.224830 5.589615 6.057149 33 H 5.028008 5.671922 5.465521 2.679737 3.332823 34 H 4.752031 2.554217 4.517359 2.435547 1.977693 35 H 8.057362 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651476 37 H 2.408502 9.185846 7.625047 5.178569 5.086249 38 H 4.370053 10.876745 8.763095 7.110867 7.027068 39 H 6.720560 12.875776 10.421628 9.388149 9.293730 40 H 7.134582 11.670620 8.200217 9.014036 8.993456 41 H 4.953980 9.391399 5.925817 6.578386 6.593976 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905508 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521342 14.280696 13.506868 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312975 13 C 3.585191 2.425727 1.439029 4.671431 12.095541 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635809 12.033013 16 C 4.138301 3.715541 3.436152 5.578202 12.897506 17 C 4.757054 4.279706 4.388906 6.619111 13.693676 18 C 5.456947 4.463542 4.867933 6.859403 13.674177 19 C 5.526808 4.016912 4.465652 6.151645 12.901861 20 C 4.936436 3.326757 3.467504 5.038743 12.098826 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935657 6.809329 2.298158 7.752019 24 C 8.845347 7.970602 6.993620 1.333216 6.837680 25 C 10.265277 9.271428 8.354735 2.431134 5.370336 26 C 11.273389 10.441014 9.440601 3.704972 4.818494 27 C 12.587596 11.656247 10.704689 4.844015 3.498975 28 C 12.977466 11.827707 10.998586 5.044045 2.586975 29 C 12.119041 10.814821 10.088296 4.204653 3.500518 30 C 10.751224 9.498050 8.739864 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603867 14.047843 34 H 3.986477 4.119160 3.586335 5.784292 13.122801 35 H 6.247908 5.345056 5.864301 7.791807 14.362497 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658296 3.329761 7.685713 38 H 11.132378 10.508034 9.416611 4.059978 5.615695 39 H 13.392330 12.562965 11.561332 5.803265 3.480441 40 H 12.604996 11.152427 10.535499 4.841790 3.482104 41 H 10.143374 8.746070 8.096185 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939042 43 H 4.000194 3.234112 2.078038 4.614614 11.875700 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080961 3.709539 3.552691 2.554554 1.394135 17 C 4.484299 4.662789 4.679486 3.816354 2.384609 18 C 4.846725 5.426299 5.059619 4.341483 2.786105 19 C 4.738310 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190651 5.612030 4.708107 5.824181 24 C 8.969955 7.610524 5.671269 4.773333 5.745740 25 C 10.326186 9.035969 6.991595 6.140968 7.019844 26 C 11.444787 10.011484 8.103005 7.267985 8.220774 27 C 12.703128 11.331806 9.338400 8.525724 9.415214 28 C 12.949284 11.760147 9.600238 8.809931 9.569655 29 C 11.978219 10.948848 8.688747 7.912515 8.566130 30 C 10.639338 9.578971 7.349558 6.542392 7.238590 31 C 14.318978 13.167670 10.972414 10.203260 10.922432 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495588 3.790407 2.785532 2.174619 35 H 5.599717 6.360163 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651596 6.784241 38 H 11.430559 9.852913 8.139638 7.309689 8.353078 39 H 13.576583 12.120260 10.213683 9.408489 10.341496 40 H 12.356089 11.481273 9.143633 8.407653 8.940231 41 H 9.922860 9.026749 6.719888 5.935845 6.508860 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664216 6.081241 5.487401 4.281285 23 C 6.429531 7.627056 8.221838 7.786357 6.640496 24 C 6.543466 7.632151 7.996569 7.391336 6.289053 25 C 7.848108 8.849336 9.095726 8.427535 7.403941 26 C 8.959146 9.998039 10.338803 9.741034 8.707600 27 C 10.183635 11.160517 11.411585 10.768229 9.791984 28 C 10.425164 11.300904 11.382489 10.643280 9.750251 29 C 9.494056 10.304614 10.271430 9.460020 8.610631 30 C 8.171568 9.038190 9.071774 8.280080 7.361719 31 C 11.783886 12.612332 12.633523 11.873569 11.033575 32 H 4.727990 4.846747 5.039871 5.007643 4.812169 33 H 4.037114 5.143733 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285796 8.490899 9.164003 8.798381 7.666065 38 H 8.994944 10.102125 10.580212 10.072896 8.995711 39 H 11.058366 12.059883 12.371523 11.771282 10.783232 40 H 9.913320 10.626450 10.454258 9.577046 8.820386 41 H 7.513268 8.310563 8.230690 7.364849 6.487237 42 H 4.061063 5.005067 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157184 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291259 6.670203 7.267159 8.716180 34 H 3.878533 4.599699 6.240138 6.583228 7.950672 35 H 6.010100 7.079271 9.170697 8.914640 9.955211 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936746 6.178773 5.902659 4.610815 3.394535 41 H 4.465570 3.770899 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051876 5.870072 7.065288 43 H 2.813236 3.526822 5.232944 5.433394 6.755130 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425291 13.664637 13.857841 12.840615 11.518276 33 H 9.578652 10.929144 11.474811 10.773129 9.402136 34 H 8.946374 10.225462 10.606841 9.789131 8.447535 35 H 11.194559 12.223393 12.142958 11.015374 9.868597 36 H 6.234875 7.305225 7.293866 6.206407 4.909551 37 H 2.874555 4.204855 5.250217 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260669 9.410594 9.524251 8.513308 7.227976 43 H 7.753554 9.007577 9.373751 8.572756 7.247287 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894430 4.154526 0.000000 34 H 11.991973 5.008644 3.572870 0.000000 35 H 13.351926 5.625596 7.021262 4.248734 0.000000 36 H 8.610156 6.653137 5.401913 4.511808 5.828154 37 H 6.580273 10.666582 7.292629 6.987957 10.097962 38 H 4.566924 12.444696 9.315184 8.853386 11.462946 39 H 2.665387 14.558792 11.651968 11.032035 13.184475 40 H 2.667073 13.164979 11.392955 10.308044 11.141461 41 H 4.583015 10.754239 8.960349 7.902985 9.013956 42 H 10.847430 4.578904 3.826683 4.525830 6.122993 43 H 10.749843 5.144614 2.779309 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585784 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530815 6.313312 4.946017 4.292149 0.000000 41 H 4.103896 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426224 10.337896 8.855462 43 H 3.372047 6.051968 7.701660 9.822273 9.108609 41 42 43 41 H 0.000000 42 H 6.496021 0.000000 43 H 6.740263 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827364207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475446580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2272 1521. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1217 918. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001089 -0.000000222 -0.000000563 2 9 -0.000001803 0.000002713 0.000000665 3 9 0.000000842 -0.000000041 0.000000326 4 8 -0.000001534 0.000000071 -0.000000591 5 1 -0.000001722 0.000000663 -0.000000327 6 7 -0.000002450 -0.000000343 -0.000001177 7 7 -0.000000916 -0.000000549 -0.000000643 8 7 -0.000001300 -0.000000732 -0.000000919 9 7 0.000000647 -0.000000272 0.000000091 10 7 0.000003707 -0.000000762 0.000001061 11 6 -0.000001695 -0.000000360 -0.000000844 12 6 -0.000002150 -0.000000562 -0.000001083 13 6 -0.000000686 -0.000000874 -0.000000682 14 6 -0.000000739 -0.000000071 -0.000000272 15 6 -0.000000551 0.000000713 0.000000140 16 6 -0.000001282 0.000001397 0.000000181 17 6 -0.000001123 0.000002089 0.000000617 18 6 -0.000000310 0.000002038 0.000000940 19 6 0.000000371 0.000001345 0.000000847 20 6 0.000000297 0.000000775 0.000000482 21 6 0.000000033 -0.000000170 -0.000000123 22 6 -0.000000056 -0.000000219 -0.000000118 23 6 -0.000000494 -0.000000375 -0.000000386 24 6 0.000000415 -0.000000375 0.000000010 25 6 0.000001120 -0.000000442 0.000000195 26 6 0.000000911 -0.000000592 0.000000067 27 6 0.000001580 -0.000000665 0.000000276 28 6 0.000002466 -0.000000630 0.000000628 29 6 0.000002660 -0.000000478 0.000000810 30 6 0.000001994 -0.000000412 0.000000574 31 6 0.000003116 -0.000000676 0.000000928 32 1 -0.000001656 -0.000000213 -0.000000766 33 1 -0.000002580 -0.000000645 -0.000001340 34 1 -0.000001927 0.000001413 -0.000000035 35 1 -0.000000222 0.000002650 0.000001257 36 1 0.000000688 -0.000000172 0.000000184 37 1 -0.000000838 -0.000000419 -0.000000537 38 1 0.000000239 -0.000000643 -0.000000237 39 1 0.000001413 -0.000000776 0.000000168 40 1 0.000003345 -0.000000435 0.000001099 41 1 0.000002151 -0.000000298 0.000000697 42 1 -0.000000001 -0.000001071 -0.000000553 43 1 -0.000000868 -0.000001375 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001150 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 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= -4.23D-11 DEPred=-2.39D-12 R= 1.77D+01 Trust test= 1.77D+01 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.11243543D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 -0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24378 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08787 0.00000 0.00000 0.00002 0.00002 -3.08785 D80 0.05478 0.00000 0.00000 0.00002 0.00002 0.05480 D81 0.06412 0.00000 0.00000 0.00002 0.00002 0.06414 D82 -3.07641 0.00000 0.00000 0.00002 0.00002 -3.07638 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-1.688991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233567 5.343779 7.762169 2 9 0 -0.194407 7.364160 1.412214 3 9 0 2.991350 10.101033 4.849274 4 8 0 2.755383 5.899210 5.089570 5 1 0 1.812183 5.708053 5.018230 6 7 0 4.877956 6.224325 1.533474 7 7 0 4.822030 8.232273 2.564656 8 7 0 4.703350 7.230561 3.463966 9 7 0 1.900425 7.716658 8.766761 10 7 0 -0.131163 9.169924 15.925979 11 6 0 4.927770 7.576509 1.427354 12 6 0 4.727051 6.045531 2.830289 13 6 0 4.437387 7.514113 4.849486 14 6 0 2.941732 7.292269 5.172581 15 6 0 2.057497 8.057056 4.146132 16 6 0 1.276719 7.346041 3.235937 17 6 0 0.554450 8.056577 2.294860 18 6 0 0.537356 9.448228 2.270980 19 6 0 1.343650 10.155240 3.146610 20 6 0 2.095436 9.442817 4.036931 21 6 0 2.587087 7.820918 6.500031 22 6 0 2.230945 7.104865 7.620927 23 6 0 1.795334 5.502574 9.373656 24 6 0 1.660190 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083423 6.438394 12.146903 27 6 0 0.720709 6.909108 13.395001 28 6 0 0.549311 8.281625 13.593530 29 6 0 0.744339 9.176109 12.536718 30 6 0 1.106477 8.695386 11.293529 31 6 0 0.173853 8.771803 14.881151 32 1 0 5.052084 8.090971 0.489009 33 1 0 4.635059 5.108503 3.351012 34 1 0 1.258574 6.267412 3.203867 35 1 0 -0.148959 9.934303 1.583836 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646555 4.628499 9.985832 38 1 0 1.216374 5.374988 12.012075 39 1 0 0.571117 6.221923 14.214383 40 1 0 0.610995 10.236045 12.695246 41 1 0 1.258888 9.376324 10.469657 42 1 0 4.715617 8.544806 5.032927 43 1 0 5.023327 6.850328 5.481707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092173 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446621 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154135 4.670014 7 N 6.485190 5.219807 3.473202 4.011160 4.631511 8 N 5.304180 5.311832 3.617960 2.865251 3.618372 9 N 2.598219 7.655189 4.714029 4.189964 4.253677 10 N 9.320897 14.625804 11.546014 11.681501 11.607762 11 C 7.236968 5.126598 4.672524 4.576508 5.108072 12 C 5.570760 5.288711 4.851397 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524223 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479172 17 C 6.330101 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812638 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816460 2.843827 2.389704 2.694515 22 C 1.766743 6.670658 4.151783 2.852438 2.983367 23 C 1.677543 8.414816 6.560969 4.408220 4.360303 24 C 2.557208 8.556307 6.030203 4.879667 4.868673 25 C 3.983338 9.783442 7.036878 6.335878 6.299930 26 C 4.663357 10.850043 8.385136 7.272696 7.202949 27 C 6.038856 12.026292 9.400726 8.610457 8.532535 28 C 6.743324 12.238435 9.259363 9.102746 9.041786 29 C 6.300863 11.310128 8.062341 8.381072 8.348376 30 C 4.997409 10.055090 6.859812 7.001899 6.985811 31 C 8.165395 13.547300 10.504461 10.525737 10.456955 32 H 8.269822 5.376451 5.224833 5.589616 6.057153 33 H 5.028004 5.671919 5.465521 2.679735 3.332822 34 H 4.752035 2.554217 4.517358 2.435547 1.977696 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185853 7.625046 5.178570 5.086250 38 H 4.370052 10.876772 8.763091 7.110867 7.027076 39 H 6.720560 12.875801 10.421626 9.388150 9.293736 40 H 7.134582 11.670613 8.200220 9.014036 8.993450 41 H 4.953979 9.391387 5.925820 6.578386 6.593968 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349686 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033017 16 C 4.138301 3.715543 3.436151 5.578206 12.897513 17 C 4.757054 4.279708 4.388905 6.619116 13.693685 18 C 5.456948 4.463544 4.867933 6.859407 13.674186 19 C 5.526809 4.016914 4.465652 6.151648 12.901868 20 C 4.936437 3.326759 3.467504 5.038745 12.098830 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455290 7.935655 6.809327 2.298158 7.752018 24 C 8.845345 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273384 10.441008 9.440593 3.704971 4.818494 27 C 12.587592 11.656242 10.704682 4.844014 3.498975 28 C 12.977465 11.827706 10.998584 5.044045 2.586975 29 C 12.119043 10.814824 10.088298 4.204654 3.500518 30 C 10.751226 9.498054 8.739866 2.823618 4.818354 31 C 14.379802 13.175458 12.379172 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603864 14.047839 34 H 3.986477 4.119162 3.586334 5.784296 13.122807 35 H 6.247908 5.345058 5.864300 7.791812 14.362508 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658294 3.329761 7.685712 38 H 11.132369 10.508024 9.416599 4.059977 5.615696 39 H 13.392323 12.562958 11.561322 5.803264 3.480441 40 H 12.605000 11.152434 10.535504 4.841791 3.482103 41 H 10.143379 8.746078 8.096193 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748964 11.939038 43 H 4.000195 3.234112 2.078038 4.614610 11.875694 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248748 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484301 4.662788 4.679486 3.816354 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738312 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566056 2.556314 3.607070 23 C 8.789600 7.190648 5.612027 4.708107 5.824183 24 C 8.969954 7.610522 5.671266 4.773333 5.745742 25 C 10.326185 9.035967 6.991592 6.140968 7.019847 26 C 11.444782 10.011477 8.102996 7.267984 8.220780 27 C 12.703124 11.331800 9.338391 8.525723 9.415220 28 C 12.949283 11.760144 9.600235 8.809931 9.569659 29 C 11.978222 10.948849 8.688750 7.912516 8.566131 30 C 10.639341 9.578973 7.349561 6.542393 7.238590 31 C 14.318977 13.167667 10.972411 10.203260 10.922436 32 H 1.077318 3.125869 4.441213 5.198783 4.726865 33 H 3.142801 1.075935 2.841031 3.309728 3.996249 34 H 4.281674 3.495587 3.790407 2.785532 2.174619 35 H 5.599719 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628327 7.918285 6.519015 5.651596 6.784244 38 H 11.430551 9.852903 8.139623 7.309686 8.353086 39 H 13.576577 12.120252 10.213672 9.408488 10.341504 40 H 12.356095 11.481277 9.143640 8.407655 8.940230 41 H 9.922867 9.026755 6.719897 5.935847 6.508857 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494091 5.664220 6.081244 5.487403 4.281287 23 C 6.429535 7.627062 8.221843 7.786361 6.640498 24 C 6.543471 7.632157 7.996574 7.391339 6.289056 25 C 7.848114 8.849343 9.095733 8.427540 7.403944 26 C 8.959157 9.998054 10.338818 9.741044 8.707605 27 C 10.183646 11.160532 11.411600 10.768238 9.791989 28 C 10.425170 11.300912 11.382497 10.643286 9.750254 29 C 9.494057 10.304614 10.271430 9.460021 8.610632 30 C 8.171567 9.038189 9.071773 8.280079 7.361720 31 C 11.783893 12.612341 12.633531 11.873575 11.033579 32 H 4.727992 4.846751 5.039875 5.007647 4.812172 33 H 4.037111 5.143731 6.065546 6.028657 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900619 2.686816 37 H 7.285801 8.490905 9.164008 8.798385 7.666067 38 H 8.994960 10.102145 10.580231 10.072909 8.995717 39 H 11.058381 12.059903 12.371542 11.771295 10.783239 40 H 9.913317 10.626444 10.454253 9.577044 8.820386 41 H 7.513260 8.310553 8.230680 7.364843 6.487234 42 H 4.061062 5.005067 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469473 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537604 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272997 33 H 4.633325 5.291256 6.670199 7.267156 8.716176 34 H 3.878534 4.599702 6.240143 6.583232 7.950678 35 H 6.010101 7.079275 9.170703 8.914646 9.955219 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638570 3.393261 40 H 6.936748 6.178774 5.902658 4.610815 3.394535 41 H 4.465573 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065285 43 H 2.813235 3.526819 5.232938 5.433388 6.755124 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425287 13.664634 13.857841 12.840618 11.518280 33 H 9.578644 10.929136 11.474807 10.773129 9.402137 34 H 8.946385 10.225473 10.606847 9.789130 8.447534 35 H 11.194576 12.223410 12.142967 11.015374 9.868595 36 H 6.234874 7.305223 7.293867 6.206409 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260658 9.410584 9.524248 8.513312 7.227981 43 H 7.753539 9.007563 9.373745 8.572758 7.247291 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991979 5.008646 3.572866 0.000000 35 H 13.351936 5.625599 7.021260 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828154 37 H 6.580271 10.666582 7.292626 6.987962 10.097968 38 H 4.566925 12.444689 9.315172 8.853403 11.462969 39 H 2.665387 14.558787 11.651958 11.032050 13.184498 40 H 2.667073 13.164985 11.392958 10.308040 11.141455 41 H 4.583015 10.754246 8.960354 7.902977 9.013944 42 H 10.847427 4.578904 3.826683 4.525829 6.122992 43 H 10.749838 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585781 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530818 6.313310 4.946017 4.292149 0.000000 41 H 4.103900 4.788133 4.288538 4.944314 2.472272 42 H 2.671266 7.020532 8.426207 10.337882 8.855471 43 H 3.372047 6.051963 7.701638 9.822255 9.108617 41 42 43 41 H 0.000000 42 H 6.496033 0.000000 43 H 6.740275 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825996717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0474079112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3145 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2425 2202. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001078 -0.000000266 -0.000000542 2 9 -0.000001813 0.000002711 0.000000674 3 9 0.000000904 0.000000023 0.000000357 4 8 -0.000001590 0.000000080 -0.000000570 5 1 -0.000001689 0.000000652 -0.000000347 6 7 -0.000002462 -0.000000364 -0.000001125 7 7 -0.000000961 -0.000000576 -0.000000672 8 7 -0.000001241 -0.000000682 -0.000000808 9 7 0.000000639 -0.000000293 0.000000126 10 7 0.000003689 -0.000000755 0.000001081 11 6 -0.000001667 -0.000000356 -0.000000847 12 6 -0.000002182 -0.000000578 -0.000001204 13 6 -0.000000662 -0.000000875 -0.000000743 14 6 -0.000000677 -0.000000043 -0.000000332 15 6 -0.000000572 0.000000712 0.000000145 16 6 -0.000001257 0.000001398 0.000000234 17 6 -0.000001136 0.000002028 0.000000584 18 6 -0.000000294 0.000002087 0.000000935 19 6 0.000000389 0.000001413 0.000000851 20 6 0.000000183 0.000000673 0.000000444 21 6 -0.000000002 -0.000000149 -0.000000036 22 6 -0.000000088 -0.000000194 -0.000000141 23 6 -0.000000498 -0.000000350 -0.000000375 24 6 0.000000432 -0.000000365 -0.000000053 25 6 0.000001111 -0.000000471 0.000000218 26 6 0.000000909 -0.000000590 0.000000049 27 6 0.000001566 -0.000000676 0.000000281 28 6 0.000002444 -0.000000601 0.000000676 29 6 0.000002672 -0.000000479 0.000000803 30 6 0.000002004 -0.000000396 0.000000590 31 6 0.000003156 -0.000000703 0.000000864 32 1 -0.000001660 -0.000000210 -0.000000759 33 1 -0.000002562 -0.000000632 -0.000001339 34 1 -0.000001916 0.000001420 -0.000000036 35 1 -0.000000218 0.000002635 0.000001263 36 1 0.000000697 -0.000000200 0.000000171 37 1 -0.000000828 -0.000000415 -0.000000547 38 1 0.000000226 -0.000000635 -0.000000232 39 1 0.000001408 -0.000000771 0.000000159 40 1 0.000003351 -0.000000440 0.000001099 41 1 0.000002159 -0.000000302 0.000000699 42 1 0.000000000 -0.000001092 -0.000000551 43 1 -0.000000886 -0.000001373 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001150 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 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= -3.64D-12 DEPred=-1.69D-12 R= 2.15D+00 Trust test= 2.15D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.40466468D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 -0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 -0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 -0.00000 -0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08078 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 0.00000 0.00000 0.00000 0.00000 -0.76900 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 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0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94531 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00000 -0.00000 2.24378 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05310 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00002 -0.00002 -3.08787 D80 0.05480 -0.00000 0.00000 -0.00002 -0.00002 0.05479 D81 0.06414 -0.00000 0.00000 -0.00002 -0.00002 0.06413 D82 -3.07638 -0.00000 0.00000 -0.00002 -0.00002 -3.07640 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.091311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233574 5.343779 7.762171 2 9 0 -0.194410 7.364151 1.412222 3 9 0 2.991347 10.101034 4.849272 4 8 0 2.755390 5.899210 5.089572 5 1 0 1.812191 5.708050 5.018231 6 7 0 4.877956 6.224329 1.533471 7 7 0 4.822025 8.232278 2.564653 8 7 0 4.703351 7.230565 3.463963 9 7 0 1.900427 7.716658 8.766761 10 7 0 -0.131170 9.169925 15.925976 11 6 0 4.927764 7.576513 1.427350 12 6 0 4.727054 6.045535 2.830287 13 6 0 4.437390 7.514117 4.849484 14 6 0 2.941736 7.292269 5.172581 15 6 0 2.057497 8.057054 4.146134 16 6 0 1.276719 7.346037 3.235941 17 6 0 0.554446 8.056570 2.294865 18 6 0 0.537349 9.448221 2.270984 19 6 0 1.343644 10.155236 3.146612 20 6 0 2.095433 9.442816 4.036932 21 6 0 2.587091 7.820919 6.500031 22 6 0 2.230950 7.104865 7.620928 23 6 0 1.795340 5.502574 9.373657 24 6 0 1.660192 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083402 6.438393 12.146898 27 6 0 0.720687 6.909107 13.394995 28 6 0 0.549308 8.281626 13.593528 29 6 0 0.744358 9.176111 12.536722 30 6 0 1.106497 8.695387 11.293533 31 6 0 0.173849 8.771804 14.881149 32 1 0 5.052073 8.090975 0.489005 33 1 0 4.635067 5.108507 3.351011 34 1 0 1.258576 6.267408 3.203871 35 1 0 -0.148969 9.934295 1.583842 36 1 0 2.595199 8.894971 6.619388 37 1 0 1.646562 4.628499 9.985833 38 1 0 1.216337 5.374985 12.012066 39 1 0 0.571077 6.221920 14.214372 40 1 0 0.611028 10.236049 12.695253 41 1 0 1.258924 9.376327 10.469666 42 1 0 4.715618 8.544811 5.032924 43 1 0 5.023332 6.850333 5.481704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092169 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446620 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438995 4.154135 4.670012 7 N 6.485191 5.219805 3.473200 4.011159 4.631509 8 N 5.304182 5.311832 3.617959 2.865251 3.618371 9 N 2.598219 7.655185 4.714029 4.189964 4.253677 10 N 9.320897 14.625795 11.546014 11.681501 11.607761 11 C 7.236968 5.126597 4.672522 4.576507 5.108070 12 C 5.570762 5.288712 4.851397 3.002206 3.660250 13 C 4.248637 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524222 3.609083 2.354640 2.456302 2.517647 16 C 5.040968 2.343182 3.623920 2.777719 2.479171 17 C 6.330098 1.348810 4.079622 4.160378 3.809750 18 C 7.062348 2.369872 3.618818 5.045753 4.812636 19 C 6.726475 3.628205 2.370003 4.886908 4.847675 20 C 5.540631 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843827 2.389704 2.694516 22 C 1.766743 6.670655 4.151783 2.852438 2.983367 23 C 1.677543 8.414810 6.560969 4.408220 4.360302 24 C 2.557209 8.556302 6.030203 4.879667 4.868673 25 C 3.983338 9.783435 7.036878 6.335878 6.299929 26 C 4.663357 10.850028 8.385137 7.272696 7.202945 27 C 6.038857 12.026277 9.400727 8.610457 8.532531 28 C 6.743324 12.238427 9.259363 9.102745 9.041785 29 C 6.300863 11.310128 8.062340 8.381073 8.348378 30 C 4.997409 10.055092 6.859810 7.001899 6.985814 31 C 8.165395 13.547292 10.504461 10.525737 10.456954 32 H 8.269822 5.376448 5.224831 5.589615 6.057149 33 H 5.028007 5.671921 5.465521 2.679737 3.332823 34 H 4.752032 2.554217 4.517359 2.435547 1.977694 35 H 8.057362 2.576268 4.533478 6.083367 5.788119 36 H 3.748025 6.102452 2.178263 3.367578 3.651475 37 H 2.408502 9.185847 7.625047 5.178569 5.086249 38 H 4.370052 10.876751 8.763094 7.110867 7.027069 39 H 6.720560 12.875781 10.421628 9.388149 9.293731 40 H 7.134582 11.670618 8.200217 9.014036 8.993455 41 H 4.953980 9.391396 5.925817 6.578386 6.593974 42 H 4.884254 6.213841 2.329950 3.293160 4.059226 43 H 3.905507 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963240 6.875154 6.017668 0.000000 10 N 15.521342 14.280696 13.506867 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784114 14.312974 13 C 3.585191 2.425727 1.439029 4.671430 12.095541 14 C 4.258235 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635810 12.033013 16 C 4.138301 3.715541 3.436152 5.578202 12.897508 17 C 4.757054 4.279707 4.388905 6.619112 13.693678 18 C 5.456947 4.463542 4.867933 6.859404 13.674179 19 C 5.526809 4.016912 4.465652 6.151646 12.901862 20 C 4.936436 3.326757 3.467504 5.038743 12.098826 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838277 1.340324 8.877945 23 C 8.455292 7.935656 6.809329 2.298158 7.752018 24 C 8.845346 7.970602 6.993619 1.333216 6.837680 25 C 10.265277 9.271427 8.354734 2.431134 5.370336 26 C 11.273388 10.441012 9.440599 3.704972 4.818494 27 C 12.587595 11.656246 10.704688 4.844015 3.498975 28 C 12.977466 11.827707 10.998586 5.044045 2.586975 29 C 12.119042 10.814821 10.088297 4.204653 3.500518 30 C 10.751225 9.498051 8.739864 2.823617 4.818354 31 C 14.379804 13.175459 12.379174 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319626 33 H 2.146510 3.226647 2.126159 6.603866 14.047842 34 H 3.986477 4.119161 3.586335 5.784293 13.122803 35 H 6.247908 5.345057 5.864300 7.791808 14.362499 36 H 6.181412 4.673200 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658295 3.329761 7.685713 38 H 11.132376 10.508032 9.416609 4.059978 5.615695 39 H 13.392328 12.562964 11.561330 5.803265 3.480441 40 H 12.604997 11.152429 10.535500 4.841790 3.482104 41 H 10.143375 8.746072 8.096187 2.462908 5.634384 42 H 4.202042 2.490253 2.046712 4.748966 11.939041 43 H 4.000194 3.234112 2.078038 4.614613 11.875699 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555753 0.000000 16 C 4.080962 3.709538 3.552691 2.554554 1.394135 17 C 4.484300 4.662789 4.679486 3.816354 2.384609 18 C 4.846726 5.426299 5.059619 4.341483 2.786105 19 C 4.738311 5.332651 4.409824 3.854222 2.431254 20 C 4.279614 4.463512 3.140841 2.575030 1.390575 21 C 5.592010 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504813 3.566058 2.556314 3.607068 23 C 8.789601 7.190650 5.612029 4.708107 5.824181 24 C 8.969955 7.610524 5.671269 4.773333 5.745740 25 C 10.326186 9.035969 6.991594 6.140968 7.019844 26 C 11.444786 10.011482 8.103003 7.267985 8.220775 27 C 12.703128 11.331805 9.338398 8.525724 9.415215 28 C 12.949283 11.760146 9.600237 8.809931 9.569656 29 C 11.978219 10.948848 8.688748 7.912516 8.566130 30 C 10.639338 9.578971 7.349559 6.542392 7.238590 31 C 14.318978 13.167669 10.972414 10.203260 10.922433 32 H 1.077318 3.125869 4.441213 5.198782 4.726863 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495588 3.790407 2.785532 2.174619 35 H 5.599717 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903961 2.186777 2.666124 37 H 9.628328 7.918287 6.519018 5.651596 6.784242 38 H 11.430557 9.852911 8.139635 7.309688 8.353079 39 H 13.576582 12.120259 10.213681 9.408489 10.341498 40 H 12.356090 11.481274 9.143634 8.407653 8.940231 41 H 9.922862 9.026750 6.719889 5.935845 6.508859 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549208 4.676602 4.973369 4.270904 2.989839 22 C 4.494088 5.664217 6.081242 5.487401 4.281286 23 C 6.429531 7.627058 8.221839 7.786358 6.640496 24 C 6.543467 7.632152 7.996570 7.391336 6.289054 25 C 7.848109 8.849338 9.095727 8.427536 7.403942 26 C 8.959148 9.998042 10.338806 9.741036 8.707601 27 C 10.183637 11.160520 11.411588 10.768230 9.791985 28 C 10.425165 11.300906 11.382491 10.643281 9.750251 29 C 9.494056 10.304614 10.271430 9.460021 8.610631 30 C 8.171567 9.038190 9.071774 8.280080 7.361719 31 C 11.783888 12.612334 12.633524 11.873570 11.033576 32 H 4.727990 4.846748 5.039871 5.007644 4.812170 33 H 4.037113 5.143733 6.065548 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285797 8.490900 9.164004 8.798382 7.666065 38 H 8.994947 10.102129 10.580216 10.072899 8.995712 39 H 11.058369 12.059887 12.371527 11.771285 10.783234 40 H 9.913320 10.626449 10.454257 9.577046 8.820386 41 H 7.513266 8.310561 8.230688 7.364848 6.487236 42 H 4.061063 5.005067 5.089440 4.185911 2.943431 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004961 4.716509 3.012221 2.499928 1.397113 27 C 7.201069 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960284 3.745630 2.413882 30 C 5.092594 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502423 7.732753 9.810360 9.939827 11.272997 33 H 4.633326 5.291258 6.670202 7.267158 8.716179 34 H 3.878533 4.599699 6.240139 6.583228 7.950673 35 H 6.010100 7.079272 9.170698 8.914641 9.955213 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184181 4.827424 2.704206 2.736314 2.159458 39 H 8.132169 6.856258 5.044681 4.638571 3.393261 40 H 6.936747 6.178773 5.902659 4.610815 3.394535 41 H 4.465571 3.770899 4.061396 2.659498 2.142540 42 H 2.684595 3.865849 6.051875 5.870071 7.065288 43 H 2.813236 3.526821 5.232943 5.433393 6.755129 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425290 13.664637 13.857841 12.840616 11.518277 33 H 9.578650 10.929142 11.474810 10.773129 9.402136 34 H 8.946376 10.225464 10.606842 9.789131 8.447535 35 H 11.194562 12.223396 12.142960 11.015374 9.868596 36 H 6.234875 7.305224 7.293866 6.206407 4.909551 37 H 2.874555 4.204855 5.250216 5.291672 4.305965 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260666 9.410592 9.524251 8.513309 7.227977 43 H 7.753551 9.007574 9.373750 8.572756 7.247288 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894429 4.154526 0.000000 34 H 11.991974 5.008644 3.572869 0.000000 35 H 13.351928 5.625596 7.021261 4.248734 0.000000 36 H 8.610157 6.653138 5.401913 4.511808 5.828154 37 H 6.580272 10.666582 7.292628 6.987958 10.097963 38 H 4.566924 12.444694 9.315182 8.853389 11.462951 39 H 2.665387 14.558791 11.651966 11.032038 13.184479 40 H 2.667073 13.164981 11.392955 10.308044 11.141460 41 H 4.583015 10.754241 8.960350 7.902983 9.013953 42 H 10.847430 4.578904 3.826683 4.525830 6.122992 43 H 10.749842 5.144614 2.779309 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585783 2.201808 0.000000 39 H 8.302172 4.645020 2.446183 0.000000 40 H 6.530816 6.313312 4.946017 4.292149 0.000000 41 H 4.103897 4.788135 4.288538 4.944314 2.472272 42 H 2.671265 7.020535 8.426221 10.337893 8.855464 43 H 3.372047 6.051967 7.701656 9.822269 9.108611 41 42 43 41 H 0.000000 42 H 6.496023 0.000000 43 H 6.740265 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827094557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475176934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000017 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2329 1820. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2431 1993. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001106 -0.000000222 -0.000000492 2 9 -0.000001813 0.000002701 0.000000650 3 9 0.000000835 -0.000000029 0.000000324 4 8 -0.000001563 0.000000068 -0.000000590 5 1 -0.000001696 0.000000663 -0.000000332 6 7 -0.000002452 -0.000000343 -0.000001166 7 7 -0.000000919 -0.000000546 -0.000000659 8 7 -0.000001290 -0.000000726 -0.000000892 9 7 0.000000647 -0.000000372 0.000000120 10 7 0.000003709 -0.000000766 0.000001049 11 6 -0.000001690 -0.000000363 -0.000000843 12 6 -0.000002158 -0.000000574 -0.000001110 13 6 -0.000000678 -0.000000863 -0.000000677 14 6 -0.000000765 -0.000000062 -0.000000234 15 6 -0.000000520 0.000000660 0.000000171 16 6 -0.000001267 0.000001412 0.000000193 17 6 -0.000001151 0.000002002 0.000000608 18 6 -0.000000402 0.000001878 0.000000839 19 6 0.000000406 0.000001786 0.000000870 20 6 0.000000372 0.000000591 0.000000571 21 6 0.000000003 -0.000000190 -0.000000040 22 6 -0.000000047 -0.000000159 -0.000000158 23 6 -0.000000485 -0.000000340 -0.000000431 24 6 0.000000426 -0.000000323 -0.000000053 25 6 0.000001123 -0.000000463 0.000000189 26 6 0.000000923 -0.000000573 0.000000020 27 6 0.000001590 -0.000000731 0.000000262 28 6 0.000002473 -0.000000638 0.000000601 29 6 0.000002670 -0.000000441 0.000000755 30 6 0.000001999 -0.000000446 0.000000565 31 6 0.000003092 -0.000000641 0.000001021 32 1 -0.000001656 -0.000000212 -0.000000764 33 1 -0.000002577 -0.000000640 -0.000001341 34 1 -0.000001926 0.000001417 -0.000000037 35 1 -0.000000230 0.000002672 0.000001241 36 1 0.000000692 -0.000000214 0.000000174 37 1 -0.000000829 -0.000000388 -0.000000561 38 1 0.000000238 -0.000000628 -0.000000226 39 1 0.000001414 -0.000000774 0.000000181 40 1 0.000003338 -0.000000428 0.000001108 41 1 0.000002145 -0.000000301 0.000000708 42 1 -0.000000001 -0.000001082 -0.000000559 43 1 -0.000000873 -0.000001370 -0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003709 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000034 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= 2.14D-11 DEPred=-1.09D-12 R=-1.96D+01 Trust test=-1.96D+01 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.00556290D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 -0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08078 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75916 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10490 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94531 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20632 D49 2.24378 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11473 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D79 -3.08787 0.00000 0.00000 0.00003 0.00003 -3.08784 D80 0.05479 0.00000 0.00000 0.00003 0.00003 0.05482 D81 0.06413 0.00000 0.00000 0.00004 0.00004 0.06416 D82 -3.07640 0.00000 0.00000 0.00003 0.00003 -3.07637 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.106339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233560 5.343780 7.762168 2 9 0 -0.194401 7.364168 1.412206 3 9 0 2.991350 10.101033 4.849276 4 8 0 2.755376 5.899211 5.089569 5 1 0 1.812175 5.708055 5.018227 6 7 0 4.877957 6.224320 1.533478 7 7 0 4.822034 8.232269 2.564659 8 7 0 4.703349 7.230557 3.463969 9 7 0 1.900422 7.716658 8.766761 10 7 0 -0.131156 9.169922 15.925982 11 6 0 4.927774 7.576505 1.427357 12 6 0 4.727048 6.045527 2.830292 13 6 0 4.437384 7.514111 4.849489 14 6 0 2.941728 7.292269 5.172580 15 6 0 2.057496 8.057058 4.146130 16 6 0 1.276720 7.346045 3.235933 17 6 0 0.554454 8.056583 2.294854 18 6 0 0.537362 9.448234 2.270974 19 6 0 1.343656 10.155245 3.146607 20 6 0 2.095438 9.442820 4.036929 21 6 0 2.587082 7.820919 6.500030 22 6 0 2.230940 7.104865 7.620926 23 6 0 1.795330 5.502575 9.373655 24 6 0 1.660187 6.847937 9.749143 25 6 0 1.278787 7.323853 11.084019 26 6 0 1.083441 6.438395 12.146908 27 6 0 0.720730 6.909108 13.395007 28 6 0 0.549314 8.281624 13.593531 29 6 0 0.744323 9.176107 12.536716 30 6 0 1.106460 8.695384 11.293526 31 6 0 0.173859 8.771801 14.881154 32 1 0 5.052092 8.090965 0.489013 33 1 0 4.635051 5.108500 3.351016 34 1 0 1.258572 6.267416 3.203862 35 1 0 -0.148949 9.934311 1.583829 36 1 0 2.595193 8.894971 6.619388 37 1 0 1.646549 4.628500 9.985831 38 1 0 1.216407 5.374990 12.012083 39 1 0 0.571152 6.221924 14.214391 40 1 0 0.610966 10.236042 12.695241 41 1 0 1.258856 9.376322 10.469651 42 1 0 4.715615 8.544803 5.032929 43 1 0 5.023321 6.850324 5.481711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092177 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799906 4.446622 4.551621 0.965017 0.000000 6 N 6.823839 5.200267 5.438998 4.154135 4.670014 7 N 6.485189 5.219806 3.473205 4.011161 4.631512 8 N 5.304178 5.311830 3.617962 2.865250 3.618372 9 N 2.598219 7.655194 4.714027 4.189964 4.253678 10 N 9.320896 14.625814 11.546014 11.681501 11.607764 11 C 7.236967 5.126598 4.672527 4.576509 5.108073 12 C 5.570757 5.288709 4.851399 3.002205 3.660250 13 C 4.248633 5.769820 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827745 1.407916 1.951780 15 C 4.524225 3.609083 2.354640 2.456302 2.517648 16 C 5.040974 2.343182 3.623920 2.777719 2.479173 17 C 6.330104 1.348810 4.079622 4.160378 3.809752 18 C 7.062353 2.369872 3.618818 5.045753 4.812638 19 C 6.726480 3.628206 2.370003 4.886909 4.847677 20 C 5.540633 4.056270 1.376885 3.755094 3.871905 21 C 2.802533 5.816462 2.843826 2.389704 2.694516 22 C 1.766743 6.670661 4.151782 2.852438 2.983368 23 C 1.677543 8.414822 6.560967 4.408219 4.360304 24 C 2.557208 8.556314 6.030201 4.879666 4.868675 25 C 3.983337 9.783449 7.036877 6.335878 6.299932 26 C 4.663357 10.850058 8.385133 7.272696 7.202953 27 C 6.038856 12.026307 9.400724 8.610457 8.532539 28 C 6.743323 12.238444 9.259363 9.102745 9.041787 29 C 6.300862 11.310130 8.062341 8.381072 8.348375 30 C 4.997409 10.055091 6.859812 7.001898 6.985810 31 C 8.165394 13.547310 10.504461 10.525737 10.456957 32 H 8.269821 5.376450 5.224837 5.589617 6.057154 33 H 5.028000 5.671916 5.465522 2.679734 3.332820 34 H 4.752038 2.554217 4.517358 2.435547 1.977697 35 H 8.057369 2.576268 4.533478 6.083367 5.788121 36 H 3.748024 6.102453 2.178261 3.367578 3.651475 37 H 2.408502 9.185860 7.625045 5.178569 5.086252 38 H 4.370051 10.876791 8.763088 7.110867 7.027082 39 H 6.720560 12.875820 10.421624 9.388150 9.293742 40 H 7.134581 11.670611 8.200221 9.014036 8.993448 41 H 4.953979 9.391380 5.925821 6.578385 6.593964 42 H 4.884250 6.213839 2.329951 3.293160 4.059226 43 H 3.905500 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963239 6.875154 6.017665 0.000000 10 N 15.521339 14.280695 13.506863 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784111 14.312970 13 C 3.585191 2.425727 1.439029 4.671426 12.095535 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189737 2.854643 4.635814 12.033020 16 C 4.138301 3.715542 3.436150 5.578209 12.897519 17 C 4.757054 4.279708 4.388904 6.619120 13.693693 18 C 5.456948 4.463545 4.867933 6.859411 13.674195 19 C 5.526811 4.016916 4.465652 6.151651 12.901874 20 C 4.936438 3.326761 3.467505 5.038747 12.098833 21 C 5.697708 4.544377 3.747636 2.370747 9.902384 22 C 6.696200 5.792292 4.838275 1.340324 8.877945 23 C 8.455288 7.935653 6.809324 2.298158 7.752017 24 C 8.845343 7.970600 6.993615 1.333216 6.837680 25 C 10.265274 9.271425 8.354729 2.431134 5.370336 26 C 11.273379 10.441003 9.440587 3.704971 4.818495 27 C 12.587587 11.656238 10.704677 4.844014 3.498975 28 C 12.977463 11.827705 10.998581 5.044045 2.586975 29 C 12.119044 10.814826 10.088299 4.204654 3.500518 30 C 10.751227 9.498056 8.739868 2.823618 4.818354 31 C 14.379801 13.175457 12.379169 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226648 2.126159 6.603861 14.047835 34 H 3.986476 4.119161 3.586333 5.784299 13.122813 35 H 6.247908 5.345058 5.864299 7.791817 14.362520 36 H 6.181413 4.673202 4.143823 2.546044 9.701612 37 H 9.188630 8.839946 7.658291 3.329760 7.685710 38 H 11.132362 10.508016 9.416589 4.059976 5.615696 39 H 13.392317 12.562951 11.561314 5.803264 3.480441 40 H 12.605003 11.152439 10.535508 4.841792 3.482103 41 H 10.143382 8.746084 8.096198 2.462910 5.634384 42 H 4.202042 2.490253 2.046712 4.748962 11.939036 43 H 4.000195 3.234111 2.078038 4.614606 11.875689 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982607 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709536 3.552690 2.554554 1.394135 17 C 4.484302 4.662787 4.679485 3.816354 2.384609 18 C 4.846729 5.426298 5.059618 4.341483 2.786106 19 C 4.738315 5.332652 4.409824 3.854222 2.431255 20 C 4.279618 4.463512 3.140841 2.575029 1.390575 21 C 5.592011 4.604177 2.498406 1.472198 2.424267 22 C 6.771681 5.504810 3.566054 2.556313 3.607071 23 C 8.789599 7.190645 5.612023 4.708106 5.824185 24 C 8.969953 7.610519 5.671263 4.773332 5.745744 25 C 10.326184 9.035964 6.991588 6.140968 7.019849 26 C 11.444778 10.011471 8.102988 7.267983 8.220784 27 C 12.703121 11.331794 9.338385 8.525722 9.415224 28 C 12.949282 11.760141 9.600232 8.809931 9.569662 29 C 11.978224 10.948849 8.688751 7.912517 8.566132 30 C 10.639343 9.578973 7.349563 6.542394 7.238590 31 C 14.318977 13.167664 10.972408 10.203260 10.922439 32 H 1.077318 3.125869 4.441213 5.198784 4.726866 33 H 3.142801 1.075935 2.841031 3.309727 3.996248 34 H 4.281673 3.495585 3.790406 2.785532 2.174619 35 H 5.599719 6.360162 6.128324 5.423265 3.867540 36 H 5.842643 5.198210 2.903961 2.186777 2.666124 37 H 9.628325 7.918282 6.519012 5.651596 6.784246 38 H 11.430544 9.852893 8.139612 7.309684 8.353091 39 H 13.576571 12.120244 10.213662 9.408486 10.341509 40 H 12.356099 11.481279 9.143644 8.407656 8.940230 41 H 9.922872 9.026758 6.719903 5.935848 6.508855 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150328 3.469308 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811417 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549210 4.676604 4.973371 4.270905 2.989840 22 C 4.494093 5.664223 6.081247 5.487405 4.281288 23 C 6.429539 7.627067 8.221847 7.786364 6.640499 24 C 6.543475 7.632162 7.996579 7.391343 6.289057 25 C 7.848118 8.849349 9.095739 8.427544 7.403946 26 C 8.959166 9.998066 10.338829 9.741052 8.707609 27 C 10.183655 11.160544 11.411611 10.768246 9.791993 28 C 10.425175 11.300919 11.382505 10.643292 9.750257 29 C 9.494058 10.304616 10.271433 9.460024 8.610634 30 C 8.171567 9.038190 9.071774 8.280081 7.361720 31 C 11.783899 12.612349 12.633540 11.873581 11.033582 32 H 4.727993 4.846751 5.039876 5.007650 4.812175 33 H 4.037109 5.143729 6.065545 6.028657 5.070152 34 H 1.079258 2.126780 3.392348 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361033 36 H 3.947824 4.854802 4.842465 3.900620 2.686817 37 H 7.285805 8.490910 9.164013 8.798388 7.666068 38 H 8.994971 10.102161 10.580246 10.072918 8.995721 39 H 11.058392 12.059918 12.371557 11.771305 10.783244 40 H 9.913316 10.626443 10.454252 9.577044 8.820387 41 H 7.513257 8.310547 8.230676 7.364841 6.487234 42 H 4.061061 5.005065 5.089438 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516043 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467602 0.000000 26 C 6.004959 4.716507 3.012221 2.499927 1.397113 27 C 7.201067 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250743 2.783363 29 C 6.455530 5.537604 4.960283 3.745630 2.413882 30 C 5.092596 4.157185 3.788730 2.470788 1.398102 31 C 8.773315 7.727947 6.606781 5.678729 4.211372 32 H 6.502425 7.732754 9.810358 9.939826 11.272997 33 H 4.633324 5.291254 6.670195 7.267152 8.716172 34 H 3.878535 4.599704 6.240147 6.583237 7.950682 35 H 6.010102 7.079278 9.170708 8.914652 9.955227 36 H 1.080695 2.083324 4.442310 3.854861 4.912665 37 H 4.819434 3.473712 1.077452 2.232064 2.933631 38 H 6.184177 4.827422 2.704206 2.736313 2.159458 39 H 8.132166 6.856257 5.044681 4.638570 3.393261 40 H 6.936750 6.178774 5.902657 4.610815 3.394535 41 H 4.465574 3.770901 4.061395 2.659498 2.142540 42 H 2.684594 3.865845 6.051869 5.870065 7.065282 43 H 2.813234 3.526816 5.232933 5.433383 6.755119 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425284 13.664632 13.857841 12.840621 11.518283 33 H 9.578636 10.929129 11.474803 10.773128 9.402136 34 H 8.946394 10.225482 10.606852 9.789132 8.447534 35 H 11.194590 12.223425 12.142977 11.015377 9.868597 36 H 6.234872 7.305223 7.293867 6.206410 4.909554 37 H 2.874554 4.204853 5.250213 5.291668 4.305962 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260650 9.410577 9.524245 8.513314 7.227984 43 H 7.753528 9.007553 9.373740 8.572758 7.247292 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894422 4.154526 0.000000 34 H 11.991985 5.008646 3.572863 0.000000 35 H 13.351947 5.625600 7.021258 4.248734 0.000000 36 H 8.610157 6.653140 5.401912 4.511809 5.828155 37 H 6.580270 10.666581 7.292621 6.987967 10.097974 38 H 4.566925 12.444683 9.315162 8.853415 11.462987 39 H 2.665387 14.558783 11.651950 11.032061 13.184516 40 H 2.667073 13.164990 11.392959 10.308039 11.141454 41 H 4.583015 10.754251 8.960356 7.902973 9.013939 42 H 10.847424 4.578904 3.826683 4.525828 6.122990 43 H 10.749832 5.144614 2.779311 4.438661 7.173342 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585778 2.201810 0.000000 39 H 8.302169 4.645019 2.446183 0.000000 40 H 6.530821 6.313308 4.946017 4.292149 0.000000 41 H 4.103903 4.788131 4.288538 4.944315 2.472272 42 H 2.671266 7.020529 8.426195 10.337872 8.855477 43 H 3.372047 6.051958 7.701621 9.822241 9.108622 41 42 43 41 H 0.000000 42 H 6.496041 0.000000 43 H 6.740283 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355788 0.0584257 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825286309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473368709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1788. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1875 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2068 300. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 4 cycles NFock= 4 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 -0.000001058 -0.000000288 -0.000000594 2 9 -0.000001798 0.000002732 0.000000702 3 9 0.000000913 0.000000033 0.000000350 4 8 -0.000001590 0.000000074 -0.000000565 5 1 -0.000001703 0.000000641 -0.000000350 6 7 -0.000002467 -0.000000381 -0.000001119 7 7 -0.000000978 -0.000000600 -0.000000648 8 7 -0.000001222 -0.000000675 -0.000000779 9 7 0.000000646 -0.000000218 0.000000046 10 7 0.000003670 -0.000000734 0.000001133 11 6 -0.000001666 -0.000000348 -0.000000866 12 6 -0.000002185 -0.000000552 -0.000001216 13 6 -0.000000658 -0.000000891 -0.000000788 14 6 -0.000000619 0.000000003 -0.000000333 15 6 -0.000000611 0.000000718 0.000000110 16 6 -0.000001271 0.000001415 0.000000239 17 6 -0.000001124 0.000002068 0.000000575 18 6 -0.000000237 0.000002163 0.000000996 19 6 0.000000344 0.000001185 0.000000809 20 6 0.000000138 0.000000748 0.000000412 21 6 0.000000004 -0.000000140 -0.000000080 22 6 -0.000000106 -0.000000199 -0.000000095 23 6 -0.000000509 -0.000000378 -0.000000341 24 6 0.000000437 -0.000000414 -0.000000041 25 6 0.000001108 -0.000000460 0.000000230 26 6 0.000000877 -0.000000616 0.000000145 27 6 0.000001525 -0.000000498 0.000000321 28 6 0.000002410 -0.000000556 0.000000780 29 6 0.000002655 -0.000000589 0.000000954 30 6 0.000001996 -0.000000309 0.000000641 31 6 0.000003257 -0.000000829 0.000000538 32 1 -0.000001663 -0.000000207 -0.000000763 33 1 -0.000002554 -0.000000633 -0.000001340 34 1 -0.000001910 0.000001416 -0.000000035 35 1 -0.000000204 0.000002618 0.000001289 36 1 0.000000696 -0.000000189 0.000000173 37 1 -0.000000833 -0.000000451 -0.000000520 38 1 0.000000211 -0.000000664 -0.000000252 39 1 0.000001397 -0.000000768 0.000000115 40 1 0.000003380 -0.000000466 0.000001079 41 1 0.000002186 -0.000000299 0.000000680 42 1 0.000000004 -0.000001089 -0.000000546 43 1 -0.000000890 -0.000001370 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 RMS 0.000001152 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 0.000000047 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= -1.09D-11 DEPred=-4.11D-12 R= 2.66D+00 Trust test= 2.66D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.62861460D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 -0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 -0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 0.00000 0.00000 0.00001 0.00001 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 -0.00000 0.00000 0.00000 0.00000 1.31436 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 0.00000 0.00000 0.00000 0.00000 1.21166 D31 -0.89058 0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00001 0.00001 -2.21052 D44 1.01783 0.00000 0.00000 0.00001 0.00001 1.01783 D45 0.10490 -0.00000 0.00000 -0.00001 -0.00001 0.10488 D46 -3.02667 -0.00000 0.00000 -0.00001 -0.00001 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20632 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00001 0.00001 0.08639 D72 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D78 -0.00114 -0.00000 0.00000 -0.00001 -0.00001 -0.00115 D79 -3.08784 -0.00000 0.00000 -0.00010 -0.00010 -3.08793 D80 0.05482 -0.00000 0.00000 -0.00009 -0.00009 0.05473 D81 0.06416 -0.00000 0.00000 -0.00010 -0.00010 0.06406 D82 -3.07637 -0.00000 0.00000 -0.00010 -0.00010 -3.07647 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00001 -0.00001 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00001 0.00001 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.965765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233599 5.343780 7.762175 2 9 0 -0.194426 7.364121 1.412247 3 9 0 2.991338 10.101035 4.849267 4 8 0 2.755416 5.899210 5.089576 5 1 0 1.812218 5.708042 5.018237 6 7 0 4.877955 6.224343 1.533462 7 7 0 4.822010 8.232293 2.564642 8 7 0 4.703356 7.230580 3.463955 9 7 0 1.900437 7.716657 8.766761 10 7 0 -0.131192 9.169930 15.925965 11 6 0 4.927746 7.576529 1.427339 12 6 0 4.727066 6.045549 2.830279 13 6 0 4.437401 7.514131 4.849477 14 6 0 2.941751 7.292271 5.172583 15 6 0 2.057498 8.057047 4.146141 16 6 0 1.276718 7.346021 3.235955 17 6 0 0.554433 8.056547 2.294883 18 6 0 0.537325 9.448198 2.271000 19 6 0 1.343621 10.155221 3.146620 20 6 0 2.095422 9.442808 4.036935 21 6 0 2.587106 7.820919 6.500033 22 6 0 2.230966 7.104865 7.620930 23 6 0 1.795357 5.502574 9.373659 24 6 0 1.660201 6.847936 9.749144 25 6 0 1.278790 7.323853 11.084017 26 6 0 1.083332 6.438388 12.146879 27 6 0 0.720610 6.909104 13.394974 28 6 0 0.549298 8.281629 13.593522 29 6 0 0.744421 9.176119 12.536734 30 6 0 1.106566 8.695394 11.293547 31 6 0 0.173832 8.771808 14.881141 32 1 0 5.052042 8.090990 0.488993 33 1 0 4.635095 5.108521 3.351005 34 1 0 1.258583 6.267392 3.203887 35 1 0 -0.149003 9.934265 1.583862 36 1 0 2.595209 8.894972 6.619389 37 1 0 1.646588 4.628498 9.985836 38 1 0 1.216209 5.374975 12.012035 39 1 0 0.570943 6.221913 14.214337 40 1 0 0.611143 10.236061 12.695277 41 1 0 1.259048 9.376337 10.469693 42 1 0 4.715622 8.544826 5.032915 43 1 0 5.023352 6.850351 5.481693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092155 0.000000 3 F 5.629448 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799901 4.446614 4.551622 0.965017 0.000000 6 N 6.823846 5.200272 5.438990 4.154134 4.670007 7 N 6.485193 5.219805 3.473193 4.011157 4.631503 8 N 5.304188 5.311836 3.617956 2.865251 3.618369 9 N 2.598218 7.655169 4.714031 4.189963 4.253675 10 N 9.320898 14.625764 11.546013 11.681500 11.607758 11 C 7.236971 5.126597 4.672515 4.576505 5.108063 12 C 5.570769 5.288717 4.851394 3.002207 3.660248 13 C 4.248644 5.769824 2.963641 2.344076 3.190928 14 C 3.317241 4.897029 2.827746 1.407916 1.951781 15 C 4.524217 3.609083 2.354641 2.456302 2.517645 16 C 5.040958 2.343182 3.623920 2.777719 2.479166 17 C 6.330086 1.348810 4.079622 4.160377 3.809745 18 C 7.062337 2.369872 3.618818 5.045753 4.812633 19 C 6.726469 3.628206 2.370003 4.886909 4.847673 20 C 5.540627 4.056270 1.376885 3.755094 3.871904 21 C 2.802533 5.816455 2.843829 2.389704 2.694517 22 C 1.766743 6.670643 4.151785 2.852438 2.983366 23 C 1.677543 8.414789 6.560971 4.408219 4.360298 24 C 2.557209 8.556280 6.030205 4.879666 4.868670 25 C 3.983338 9.783411 7.036880 6.335878 6.299927 26 C 4.663358 10.849975 8.385142 7.272695 7.202931 27 C 6.038857 12.026225 9.400731 8.610456 8.532519 28 C 6.743325 12.238399 9.259363 9.102745 9.041782 29 C 6.300864 11.310127 8.062336 8.381073 8.348385 30 C 4.997410 10.055096 6.859806 7.001900 6.985823 31 C 8.165396 13.547261 10.504460 10.525736 10.456951 32 H 8.269823 5.376445 5.224822 5.589612 6.057141 33 H 5.028017 5.671930 5.465521 2.679741 3.332826 34 H 4.752021 2.554217 4.517359 2.435547 1.977688 35 H 8.057350 2.576267 4.533478 6.083366 5.788115 36 H 3.748025 6.102450 2.178265 3.367578 3.651477 37 H 2.408501 9.185825 7.625048 5.178568 5.086244 38 H 4.370053 10.876677 8.763103 7.110866 7.027046 39 H 6.720561 12.875711 10.421634 9.388148 9.293712 40 H 7.134583 11.670636 8.200210 9.014037 8.993468 41 H 4.953981 9.391428 5.925809 6.578388 6.593994 42 H 4.884260 6.213845 2.329950 3.293160 4.059226 43 H 3.905519 6.636984 3.885355 2.490373 3.439628 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963242 6.875155 6.017673 0.000000 10 N 15.521346 14.280698 13.506874 7.582461 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204863 1.344026 6.784118 14.312982 13 C 3.585191 2.425727 1.439029 4.671437 12.095549 14 C 4.258233 3.349682 2.454887 3.765974 11.340363 15 C 4.259092 3.189730 2.854644 4.635803 12.033002 16 C 4.138302 3.715539 3.436154 5.578191 12.897489 17 C 4.757055 4.279705 4.388908 6.619099 13.693652 18 C 5.456947 4.463539 4.867935 6.859390 13.674152 19 C 5.526807 4.016907 4.465652 6.151636 12.901843 20 C 4.936433 3.326751 3.467503 5.038738 12.098815 21 C 5.697707 4.544373 3.747638 2.370747 9.902382 22 C 6.696203 5.792292 4.838281 1.340324 8.877944 23 C 8.455297 7.935660 6.809337 2.298158 7.752020 24 C 8.845351 7.970605 6.993626 1.333216 6.837680 25 C 10.265281 9.271431 8.354741 2.431134 5.370337 26 C 11.273402 10.441028 9.440620 3.704973 4.818494 27 C 12.587608 11.656260 10.704707 4.844016 3.498974 28 C 12.977470 11.827709 10.998593 5.044045 2.586974 29 C 12.119037 10.814812 10.088291 4.204651 3.500518 30 C 10.751219 9.498041 8.739857 2.823615 4.818353 31 C 14.379807 13.175461 12.379180 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146509 3.226647 2.126159 6.603873 14.047853 34 H 3.986480 4.119160 3.586339 5.784282 13.122785 35 H 6.247908 5.345054 5.864303 7.791792 14.362466 36 H 6.181410 4.673196 4.143821 2.546045 9.701610 37 H 9.188638 8.839953 7.658302 3.329761 7.685717 38 H 11.132399 10.508059 9.416642 4.059981 5.615694 39 H 13.392347 12.562985 11.561357 5.803266 3.480441 40 H 12.604986 11.152410 10.535484 4.841788 3.482104 41 H 10.143361 8.746049 8.096166 2.462904 5.634384 42 H 4.202042 2.490255 2.046712 4.748972 11.939050 43 H 4.000194 3.234113 2.078038 4.614624 11.875714 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248744 3.198133 1.546153 0.000000 15 C 3.982600 3.592243 2.540350 1.555754 0.000000 16 C 4.080960 3.709542 3.552693 2.554555 1.394135 17 C 4.484297 4.662792 4.679488 3.816355 2.384609 18 C 4.846722 5.426302 5.059620 4.341483 2.786105 19 C 4.738305 5.332652 4.409825 3.854222 2.431254 20 C 4.279608 4.463512 3.140841 2.575030 1.390575 21 C 5.592008 4.604179 2.498409 1.472198 2.424263 22 C 6.771681 5.504817 3.566063 2.556314 3.607063 23 C 8.789604 7.190658 5.612039 4.708107 5.824174 24 C 8.969957 7.610531 5.671277 4.773334 5.745732 25 C 10.326188 9.035976 6.991603 6.140968 7.019836 26 C 11.444798 10.011501 8.103029 7.267987 8.220758 27 C 12.703139 11.331823 9.338421 8.525726 9.415199 28 C 12.949285 11.760154 9.600246 8.809931 9.569646 29 C 11.978211 10.948845 8.688741 7.912513 8.566128 30 C 10.639330 9.578967 7.349550 6.542390 7.238589 31 C 14.318979 13.167676 10.972422 10.203259 10.922422 32 H 1.077318 3.125869 4.441213 5.198778 4.726857 33 H 3.142801 1.075935 2.841031 3.309731 3.996255 34 H 4.281673 3.495594 3.790409 2.785532 2.174619 35 H 5.599715 6.360166 6.128327 5.423265 3.867539 36 H 5.842637 5.198210 2.903960 2.186777 2.666123 37 H 9.628330 7.918294 6.519026 5.651596 6.784234 38 H 11.430579 9.852941 8.139675 7.309694 8.353058 39 H 13.576599 12.120283 10.213713 9.408492 10.341477 40 H 12.356075 11.481263 9.143617 8.407649 8.940234 41 H 9.922843 9.026735 6.719864 5.935840 6.508868 42 H 3.739354 3.331384 1.083231 2.176010 2.844279 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389218 2.707603 2.355042 1.365796 0.000000 21 C 3.549204 4.676598 4.973366 4.270902 2.989838 22 C 4.494080 5.664207 6.081232 5.487395 4.281282 23 C 6.429517 7.627040 8.221823 7.786348 6.640490 24 C 6.543453 7.632134 7.996553 7.391325 6.289047 25 C 7.848094 8.849317 9.095707 8.427522 7.403933 26 C 8.959116 9.998000 10.338765 9.741009 8.707586 27 C 10.183605 11.160478 11.411547 10.768203 9.791970 28 C 10.425148 11.300882 11.382467 10.643264 9.750241 29 C 9.494055 10.304613 10.271427 9.460017 8.610628 30 C 8.171569 9.038193 9.071776 8.280079 7.361718 31 C 11.783869 12.612309 12.633499 11.873551 11.033565 32 H 4.727986 4.846743 5.039865 5.007636 4.812162 33 H 4.037120 5.143740 6.065553 6.028662 5.070156 34 H 1.079258 2.126780 3.392347 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361032 36 H 3.947821 4.854800 4.842462 3.900619 2.686816 37 H 7.285782 8.490882 9.163988 8.798371 7.666059 38 H 8.994902 10.102071 10.580161 10.072863 8.995694 39 H 11.058328 12.059832 12.371474 11.771249 10.783215 40 H 9.913329 10.626462 10.454269 9.577051 8.820387 41 H 7.513285 8.310586 8.230712 7.364863 6.487243 42 H 4.061066 5.005071 5.089443 4.185914 2.943432 43 H 4.396168 5.619778 6.097688 5.469475 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551318 1.467603 0.000000 26 C 6.004964 4.716510 3.012221 2.499928 1.397113 27 C 7.201071 5.971523 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455525 5.537602 4.960286 3.745630 2.413882 30 C 5.092591 4.157183 3.788733 2.470788 1.398102 31 C 8.773314 7.727946 6.606783 5.678729 4.211372 32 H 6.502419 7.732751 9.810361 9.939827 11.272998 33 H 4.633329 5.291265 6.670214 7.267168 8.716189 34 H 3.878531 4.599691 6.240125 6.583214 7.950658 35 H 6.010096 7.079261 9.170679 8.914621 9.955189 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819434 3.473712 1.077452 2.232065 2.933635 38 H 6.184187 4.827428 2.704205 2.736315 2.159458 39 H 8.132172 6.856260 5.044681 4.638571 3.393261 40 H 6.936741 6.178771 5.902661 4.610815 3.394535 41 H 4.465564 3.770897 4.061399 2.659498 2.142540 42 H 2.684596 3.865854 6.051884 5.870080 7.065297 43 H 2.813239 3.526830 5.232958 5.433408 6.755144 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413045 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428009 2.446484 3.707649 32 H 12.425299 13.664645 13.857840 12.840606 11.518267 33 H 9.578672 10.929163 11.474821 10.773129 9.402135 34 H 8.946343 10.225432 10.606826 9.789131 8.447538 35 H 11.194513 12.223346 12.142930 11.015370 9.868598 36 H 6.234879 7.305227 7.293866 6.206402 4.909546 37 H 2.874555 4.204857 5.250221 5.291677 4.305970 38 H 1.080133 2.124073 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866008 3.401500 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385327 2.139529 1.079662 42 H 8.260696 9.410618 9.524260 8.513299 7.227964 43 H 7.753591 9.007611 9.373766 8.572750 7.247278 31 32 33 34 35 31 C 0.000000 32 H 15.211652 0.000000 33 H 12.894439 4.154526 0.000000 34 H 11.991957 5.008642 3.572878 0.000000 35 H 13.351896 5.625590 7.021267 4.248733 0.000000 36 H 8.610155 6.653133 5.401914 4.511807 5.828152 37 H 6.580277 10.666583 7.292638 6.987943 10.097943 38 H 4.566923 12.444712 9.315215 8.853343 11.462884 39 H 2.665387 14.558804 11.651994 11.031996 13.184414 40 H 2.667073 13.164964 11.392948 10.308055 11.141474 41 H 4.583014 10.754222 8.960338 7.903004 9.013982 42 H 10.847438 4.578905 3.826682 4.525833 6.122996 43 H 10.749858 5.144616 2.779307 4.438662 7.173344 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585792 2.201804 0.000000 39 H 8.302177 4.645020 2.446182 0.000000 40 H 6.530808 6.313318 4.946017 4.292149 0.000000 41 H 4.103886 4.788140 4.288538 4.944314 2.472272 42 H 2.671264 7.020543 8.426266 10.337930 8.855440 43 H 3.372047 6.051980 7.701717 9.822319 9.108589 41 42 43 41 H 0.000000 42 H 6.495989 0.000000 43 H 6.740232 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355782 0.0584257 0.0556270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0830890271 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0478972607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.chk" B after Tr= 0.000093 -0.000052 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1690 218. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001112 -0.000000156 -0.000000561 2 9 -0.000001814 0.000002691 0.000000627 3 9 0.000000846 -0.000000073 0.000000344 4 8 -0.000001449 0.000000070 -0.000000614 5 1 -0.000001773 0.000000670 -0.000000300 6 7 -0.000002434 -0.000000286 -0.000001250 7 7 -0.000000858 -0.000000530 -0.000000604 8 7 -0.000001379 -0.000000803 -0.000001076 9 7 0.000000669 -0.000000232 0.000000113 10 7 0.000003739 -0.000000785 0.000000992 11 6 -0.000001725 -0.000000387 -0.000000849 12 6 -0.000002108 -0.000000528 -0.000000915 13 6 -0.000000705 -0.000000872 -0.000000595 14 6 -0.000000838 -0.000000065 -0.000000235 15 6 -0.000000516 0.000000647 0.000000154 16 6 -0.000001262 0.000001367 0.000000162 17 6 -0.000001102 0.000002193 0.000000661 18 6 -0.000000316 0.000002046 0.000000955 19 6 0.000000333 0.000001250 0.000000812 20 6 0.000000328 0.000000859 0.000000467 21 6 0.000000082 -0.000000192 -0.000000264 22 6 -0.000000034 -0.000000296 -0.000000098 23 6 -0.000000461 -0.000000432 -0.000000429 24 6 0.000000371 -0.000000367 0.000000096 25 6 0.000001119 -0.000000392 0.000000164 26 6 0.000000913 -0.000000617 0.000000060 27 6 0.000001601 -0.000000748 0.000000243 28 6 0.000002509 -0.000000689 0.000000534 29 6 0.000002674 -0.000000419 0.000000739 30 6 0.000002004 -0.000000454 0.000000512 31 6 0.000003008 -0.000000566 0.000001203 32 1 -0.000001651 -0.000000218 -0.000000773 33 1 -0.000002604 -0.000000663 -0.000001343 34 1 -0.000001944 0.000001427 -0.000000042 35 1 -0.000000224 0.000002661 0.000001254 36 1 0.000000679 -0.000000142 0.000000205 37 1 -0.000000855 -0.000000407 -0.000000531 38 1 0.000000255 -0.000000631 -0.000000237 39 1 0.000001415 -0.000000790 0.000000200 40 1 0.000003331 -0.000000403 0.000001110 41 1 0.000002137 -0.000000298 0.000000708 42 1 -0.000000013 -0.000001061 -0.000000555 43 1 -0.000000839 -0.000001379 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003739 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000042 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= -6.37D-12 DEPred=-2.97D-11 R= 2.15D-01 Trust test= 2.15D-01 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.11364340D-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: 0.59357 0.40643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 -0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 -0.00000 0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 -0.00000 0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 -0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 -0.00000 -0.00000 0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 -0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 -0.00000 0.00000 -0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 -0.00000 0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 0.00000 2.58098 R31 2.60205 0.00000 -0.00000 0.00000 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3.13608 -0.00000 -0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 -0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 -0.00000 -0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 -0.00000 0.00000 -0.00000 0.08400 D65 0.08767 0.00000 -0.00000 0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 -0.00000 0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 -0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 0.00000 -0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 -0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06509 0.00000 -0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 -0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.212440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233582 5.343779 7.762172 2 9 0 -0.194415 7.364140 1.412229 3 9 0 2.991342 10.101034 4.849270 4 8 0 2.755399 5.899210 5.089573 5 1 0 1.812199 5.708047 5.018234 6 7 0 4.877957 6.224335 1.533469 7 7 0 4.822021 8.232284 2.564650 8 7 0 4.703353 7.230571 3.463961 9 7 0 1.900431 7.716657 8.766761 10 7 0 -0.131176 9.169927 15.925973 11 6 0 4.927760 7.576520 1.427348 12 6 0 4.727059 6.045541 2.830284 13 6 0 4.437393 7.514122 4.849482 14 6 0 2.941740 7.292270 5.172581 15 6 0 2.057496 8.057051 4.146136 16 6 0 1.276719 7.346031 3.235945 17 6 0 0.554441 8.056561 2.294870 18 6 0 0.537339 9.448212 2.270989 19 6 0 1.343634 10.155230 3.146614 20 6 0 2.095428 9.442812 4.036932 21 6 0 2.587095 7.820919 6.500032 22 6 0 2.230955 7.104865 7.620929 23 6 0 1.795346 5.502574 9.373658 24 6 0 1.660195 6.847936 9.749144 25 6 0 1.278789 7.323853 11.084018 26 6 0 1.083376 6.438391 12.146891 27 6 0 0.720659 6.909105 13.394988 28 6 0 0.549305 8.281627 13.593526 29 6 0 0.744382 9.176114 12.536727 30 6 0 1.106524 8.695390 11.293539 31 6 0 0.173844 8.771806 14.881146 32 1 0 5.052066 8.090981 0.489002 33 1 0 4.635076 5.108513 3.351009 34 1 0 1.258579 6.267402 3.203875 35 1 0 -0.148982 9.934283 1.583848 36 1 0 2.595201 8.894971 6.619388 37 1 0 1.646571 4.628498 9.985834 38 1 0 1.216289 5.374981 12.012055 39 1 0 0.571028 6.221918 14.214359 40 1 0 0.611073 10.236053 12.695263 41 1 0 1.258971 9.376331 10.469676 42 1 0 4.715618 8.544816 5.032921 43 1 0 5.023338 6.850340 5.481701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092165 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799902 4.446619 4.551622 0.965017 0.000000 6 N 6.823844 5.200271 5.438993 4.154135 4.670012 7 N 6.485192 5.219807 3.473198 4.011159 4.631509 8 N 5.304184 5.311834 3.617958 2.865251 3.618371 9 N 2.598218 7.655181 4.714030 4.189964 4.253676 10 N 9.320897 14.625786 11.546013 11.681501 11.607760 11 C 7.236970 5.126599 4.672520 4.576507 5.108070 12 C 5.570764 5.288714 4.851396 3.002206 3.660250 13 C 4.248639 5.769823 2.963642 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524220 3.609083 2.354640 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479170 17 C 6.330094 1.348810 4.079622 4.160378 3.809749 18 C 7.062344 2.369872 3.618818 5.045753 4.812636 19 C 6.726473 3.628206 2.370003 4.886909 4.847675 20 C 5.540629 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816458 2.843827 2.389704 2.694516 22 C 1.766743 6.670652 4.151784 2.852438 2.983367 23 C 1.677543 8.414804 6.560969 4.408220 4.360300 24 C 2.557209 8.556296 6.030203 4.879667 4.868671 25 C 3.983338 9.783428 7.036878 6.335878 6.299928 26 C 4.663358 10.850011 8.385139 7.272696 7.202939 27 C 6.038857 12.026260 9.400728 8.610457 8.532526 28 C 6.743325 12.238420 9.259363 9.102746 9.041784 29 C 6.300863 11.310130 8.062338 8.381073 8.348381 30 C 4.997410 10.055096 6.859808 7.001900 6.985817 31 C 8.165395 13.547283 10.504460 10.525737 10.456953 32 H 8.269823 5.376450 5.224829 5.589615 6.057149 33 H 5.028010 5.671923 5.465521 2.679738 3.332824 34 H 4.752029 2.554217 4.517359 2.435547 1.977693 35 H 8.057358 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102451 2.178264 3.367578 3.651476 37 H 2.408502 9.185841 7.625047 5.178569 5.086247 38 H 4.370053 10.876725 8.763097 7.110867 7.027060 39 H 6.720561 12.875757 10.421629 9.388149 9.293723 40 H 7.134582 11.670628 8.200214 9.014037 8.993460 41 H 4.953980 9.391411 5.925813 6.578387 6.593982 42 H 4.884255 6.213842 2.329950 3.293160 4.059226 43 H 3.905511 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280696 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204863 1.344025 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189734 2.854643 4.635808 12.033010 16 C 4.138302 3.715542 3.436152 5.578200 12.897503 17 C 4.757055 4.279708 4.388907 6.619109 13.693671 18 C 5.456948 4.463543 4.867934 6.859400 13.674171 19 C 5.526809 4.016912 4.465652 6.151643 12.901856 20 C 4.936435 3.326756 3.467504 5.038742 12.098823 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838278 1.340324 8.877945 23 C 8.455294 7.935658 6.809331 2.298158 7.752019 24 C 8.845348 7.970603 6.993621 1.333216 6.837680 25 C 10.265279 9.271428 8.354736 2.431134 5.370337 26 C 11.273393 10.441018 9.440606 3.704972 4.818494 27 C 12.587600 11.656251 10.704694 4.844015 3.498975 28 C 12.977468 11.827707 10.998587 5.044045 2.586975 29 C 12.119040 10.814817 10.088293 4.204652 3.500518 30 C 10.751222 9.498046 8.739860 2.823616 4.818354 31 C 14.379805 13.175459 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226647 2.126159 6.603868 14.047845 34 H 3.986479 4.119162 3.586336 5.784290 13.122798 35 H 6.247909 5.345058 5.864302 7.791803 14.362489 36 H 6.181412 4.673199 4.143821 2.546044 9.701610 37 H 9.188636 8.839950 7.658297 3.329761 7.685715 38 H 11.132384 10.508042 9.416620 4.059979 5.615695 39 H 13.392335 12.562971 11.561339 5.803265 3.480441 40 H 12.604992 11.152421 10.535493 4.841789 3.482103 41 H 10.143369 8.746063 8.096178 2.462906 5.634384 42 H 4.202042 2.490253 2.046712 4.748967 11.939043 43 H 4.000194 3.234112 2.078038 4.614616 11.875703 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198133 1.546153 0.000000 15 C 3.982604 3.592242 2.540350 1.555753 0.000000 16 C 4.080962 3.709539 3.552692 2.554555 1.394135 17 C 4.484301 4.662790 4.679487 3.816355 2.384609 18 C 4.846727 5.426300 5.059620 4.341483 2.786105 19 C 4.738310 5.332652 4.409825 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498407 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789603 7.190653 5.612032 4.708107 5.824179 24 C 8.969956 7.610526 5.671271 4.773333 5.745738 25 C 10.326186 9.035971 6.991597 6.140968 7.019842 26 C 11.444791 10.011489 8.103012 7.267986 8.220770 27 C 12.703132 11.331811 9.338406 8.525725 9.415210 28 C 12.949284 11.760148 9.600239 8.809931 9.569653 29 C 11.978216 10.948846 8.688744 7.912515 8.566130 30 C 10.639335 9.578969 7.349554 6.542391 7.238591 31 C 14.318978 13.167671 10.972416 10.203260 10.922430 32 H 1.077318 3.125869 4.441213 5.198782 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281674 3.495590 3.790408 2.785532 2.174619 35 H 5.599719 6.360165 6.128326 5.423265 3.867540 36 H 5.842639 5.198210 2.903960 2.186777 2.666124 37 H 9.628329 7.918289 6.519020 5.651596 6.784240 38 H 11.430565 9.852922 8.139649 7.309690 8.353072 39 H 13.576588 12.120267 10.213692 9.408490 10.341491 40 H 12.356084 11.481269 9.143627 8.407652 8.940233 41 H 9.922855 9.026744 6.719879 5.935843 6.508864 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973368 4.270903 2.989839 22 C 4.494086 5.664214 6.081239 5.487399 4.281284 23 C 6.429528 7.627052 8.221834 7.786355 6.640494 24 C 6.543463 7.632147 7.996564 7.391332 6.289052 25 C 7.848105 8.849332 9.095721 8.427531 7.403939 26 C 8.959138 9.998028 10.338792 9.741027 8.707596 27 C 10.183627 11.160506 11.411574 10.768221 9.791980 28 C 10.425160 11.300899 11.382483 10.643276 9.750248 29 C 9.494058 10.304616 10.271430 9.460020 8.610631 30 C 8.171570 9.038193 9.071776 8.280080 7.361719 31 C 11.783883 12.612327 12.633516 11.873564 11.033572 32 H 4.727990 4.846749 5.039872 5.007644 4.812168 33 H 4.037114 5.143734 6.065549 6.028659 5.070154 34 H 1.079258 2.126780 3.392347 3.889181 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842463 3.900619 2.686816 37 H 7.285793 8.490895 9.163999 8.798378 7.666063 38 H 8.994932 10.102108 10.580196 10.072886 8.995705 39 H 11.058355 12.059868 12.371508 11.771272 10.783227 40 H 9.913325 10.626456 10.454263 9.577049 8.820387 41 H 7.513275 8.310572 8.230698 7.364855 6.487239 42 H 4.061064 5.005068 5.089441 4.185912 2.943431 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455527 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810361 9.939827 11.272998 33 H 4.633327 5.291260 6.670206 7.267161 8.716182 34 H 3.878533 4.599698 6.240135 6.583225 7.950670 35 H 6.010099 7.079269 9.170692 8.914634 9.955205 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232065 2.933634 38 H 6.184183 4.827425 2.704205 2.736314 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902660 4.610815 3.394535 41 H 4.465568 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865849 6.051877 5.870073 7.065290 43 H 2.813236 3.526823 5.232947 5.433397 6.755133 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425294 13.664640 13.857841 12.840612 11.518273 33 H 9.578658 10.929149 11.474813 10.773128 9.402135 34 H 8.946365 10.225454 10.606838 9.789133 8.447538 35 H 11.194545 12.223379 12.142950 11.015374 9.868599 36 H 6.234876 7.305225 7.293866 6.206405 4.909549 37 H 2.874555 4.204856 5.250218 5.291674 4.305967 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260676 9.410600 9.524253 8.513304 7.227971 43 H 7.753564 9.007586 9.373754 8.572752 7.247282 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894432 4.154526 0.000000 34 H 11.991970 5.008645 3.572871 0.000000 35 H 13.351918 5.625598 7.021263 4.248733 0.000000 36 H 8.610156 6.653136 5.401913 4.511808 5.828153 37 H 6.580274 10.666583 7.292631 6.987954 10.097957 38 H 4.566924 12.444701 9.315193 8.853374 11.462927 39 H 2.665387 14.558796 11.651976 11.032024 13.184456 40 H 2.667073 13.164975 11.392952 10.308050 11.141467 41 H 4.583014 10.754234 8.960345 7.902993 9.013966 42 H 10.847431 4.578904 3.826683 4.525831 6.122994 43 H 10.749846 5.144614 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201806 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530813 6.313314 4.946017 4.292149 0.000000 41 H 4.103893 4.788137 4.288538 4.944314 2.472272 42 H 2.671264 7.020537 8.426237 10.337906 8.855453 43 H 3.372047 6.051971 7.701677 9.822286 9.108601 41 42 43 41 H 0.000000 42 H 6.496008 0.000000 43 H 6.740251 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355784 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827815277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475897659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2140 409. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2481 2403. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001121 -0.000000232 -0.000000409 2 9 -0.000001835 0.000002684 0.000000622 3 9 0.000000888 0.000000036 0.000000368 4 8 -0.000001611 0.000000071 -0.000000582 5 1 -0.000001663 0.000000655 -0.000000343 6 7 -0.000002462 -0.000000335 -0.000001119 7 7 -0.000000934 -0.000000542 -0.000000686 8 7 -0.000001275 -0.000000713 -0.000000848 9 7 0.000000636 -0.000000451 0.000000162 10 7 0.000003681 -0.000000741 0.000001113 11 6 -0.000001680 -0.000000386 -0.000000833 12 6 -0.000002157 -0.000000596 -0.000001187 13 6 -0.000000663 -0.000000852 -0.000000671 14 6 -0.000000791 -0.000000010 -0.000000233 15 6 -0.000000525 0.000000586 0.000000168 16 6 -0.000001192 0.000001452 0.000000279 17 6 -0.000001170 0.000001837 0.000000608 18 6 -0.000000495 0.000001775 0.000000730 19 6 0.000000458 0.000002289 0.000000900 20 6 0.000000369 0.000000279 0.000000612 21 6 -0.000000020 -0.000000204 0.000000026 22 6 -0.000000044 -0.000000107 -0.000000200 23 6 -0.000000468 -0.000000322 -0.000000485 24 6 0.000000442 -0.000000277 -0.000000139 25 6 0.000001122 -0.000000484 0.000000190 26 6 0.000000909 -0.000000576 0.000000019 27 6 0.000001556 -0.000000621 0.000000279 28 6 0.000002437 -0.000000591 0.000000715 29 6 0.000002670 -0.000000511 0.000000844 30 6 0.000002009 -0.000000428 0.000000590 31 6 0.000003184 -0.000000749 0.000000740 32 1 -0.000001660 -0.000000211 -0.000000757 33 1 -0.000002570 -0.000000631 -0.000001340 34 1 -0.000001928 0.000001444 -0.000000042 35 1 -0.000000245 0.000002692 0.000001222 36 1 0.000000699 -0.000000265 0.000000167 37 1 -0.000000822 -0.000000353 -0.000000585 38 1 0.000000221 -0.000000618 -0.000000227 39 1 0.000001403 -0.000000775 0.000000154 40 1 0.000003360 -0.000000442 0.000001095 41 1 0.000002162 -0.000000304 0.000000712 42 1 0.000000001 -0.000001105 -0.000000564 43 1 -0.000000877 -0.000001367 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000068 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= -9.09D-13 DEPred=-1.21D-11 R= 7.50D-02 Trust test= 7.50D-02 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.22800309D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60194 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16035 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13755 -0.00000 0.00000 0.00000 0.00000 3.13755 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 0.00000 0.00000 -0.76899 D7 1.31436 0.00000 0.00000 0.00000 0.00000 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0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23536 D39 -0.06871 0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09595 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94532 -0.00000 0.00000 -0.00000 -0.00000 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24377 -0.00000 0.00000 -0.00000 -0.00000 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88779 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00572 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08789 -0.00000 0.00000 -0.00003 -0.00003 -3.08793 D80 0.05476 -0.00000 0.00000 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-0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 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=-5.352614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233594 5.343781 7.762174 2 9 0 -0.194419 7.364123 1.412236 3 9 0 2.991332 10.101035 4.849269 4 8 0 2.755409 5.899211 5.089576 5 1 0 1.812211 5.708043 5.018235 6 7 0 4.877959 6.224340 1.533468 7 7 0 4.822014 8.232290 2.564646 8 7 0 4.703354 7.230579 3.463959 9 7 0 1.900434 7.716658 8.766761 10 7 0 -0.131184 9.169927 15.925970 11 6 0 4.927754 7.576525 1.427344 12 6 0 4.727066 6.045548 2.830284 13 6 0 4.437395 7.514131 4.849480 14 6 0 2.941744 7.292272 5.172582 15 6 0 2.057495 8.057048 4.146137 16 6 0 1.276719 7.346022 3.235949 17 6 0 0.554436 8.056549 2.294875 18 6 0 0.537328 9.448200 2.270992 19 6 0 1.343621 10.155224 3.146615 20 6 0 2.095419 9.442809 4.036932 21 6 0 2.587099 7.820920 6.500032 22 6 0 2.230961 7.104866 7.620929 23 6 0 1.795355 5.502575 9.373658 24 6 0 1.660200 6.847937 9.749144 25 6 0 1.278791 7.323853 11.084018 26 6 0 1.083340 6.438388 12.146881 27 6 0 0.720621 6.909103 13.394977 28 6 0 0.549303 8.281627 13.593525 29 6 0 0.744418 9.176118 12.536735 30 6 0 1.106561 8.695393 11.293547 31 6 0 0.173839 8.771806 14.881144 32 1 0 5.052054 8.090986 0.488998 33 1 0 4.635090 5.108520 3.351011 34 1 0 1.258584 6.267393 3.203881 35 1 0 -0.148996 9.934267 1.583851 36 1 0 2.595201 8.894973 6.619388 37 1 0 1.646586 4.628499 9.985835 38 1 0 1.216222 5.374976 12.012037 39 1 0 0.570959 6.221912 14.214341 40 1 0 0.611136 10.236059 12.695278 41 1 0 1.259037 9.376337 10.469692 42 1 0 4.715616 8.544826 5.032917 43 1 0 5.023345 6.850352 5.481699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092161 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779132 4.936626 4.215298 0.000000 5 H 2.799902 4.446616 4.551621 0.965017 0.000000 6 N 6.823843 5.200272 5.438994 4.154134 4.670008 7 N 6.485191 5.219805 3.473198 4.011158 4.631505 8 N 5.304185 5.311834 3.617958 2.865251 3.618369 9 N 2.598218 7.655177 4.714028 4.189963 4.253677 10 N 9.320897 14.625778 11.546011 11.681500 11.607760 11 C 7.236969 5.126597 4.672520 4.576506 5.108065 12 C 5.570764 5.288716 4.851397 3.002207 3.660248 13 C 4.248640 5.769823 2.963642 2.344076 3.190928 14 C 3.317240 4.897028 2.827745 1.407916 1.951781 15 C 4.524218 3.609083 2.354640 2.456302 2.517646 16 C 5.040962 2.343182 3.623920 2.777718 2.479167 17 C 6.330090 1.348810 4.079622 4.160377 3.809746 18 C 7.062341 2.369872 3.618818 5.045753 4.812634 19 C 6.726472 3.628207 2.370003 4.886910 4.847675 20 C 5.540627 4.056270 1.376885 3.755094 3.871903 21 C 2.802532 5.816457 2.843826 2.389704 2.694517 22 C 1.766742 6.670649 4.151782 2.852438 2.983368 23 C 1.677543 8.414797 6.560968 4.408218 4.360300 24 C 2.557209 8.556290 6.030202 4.879666 4.868671 25 C 3.983338 9.783422 7.036877 6.335877 6.299928 26 C 4.663357 10.849989 8.385139 7.272694 7.202933 27 C 6.038856 12.026239 9.400728 8.610455 8.532521 28 C 6.743325 12.238412 9.259361 9.102745 9.041784 29 C 6.300864 11.310138 8.062334 8.381073 8.348387 30 C 4.997410 10.055105 6.859805 7.001900 6.985825 31 C 8.165395 13.547275 10.504458 10.525736 10.456953 32 H 8.269822 5.376446 5.224829 5.589613 6.057144 33 H 5.028011 5.671927 5.465522 2.679739 3.332824 34 H 4.752025 2.554217 4.517359 2.435547 1.977690 35 H 8.057355 2.576267 4.533478 6.083366 5.788116 36 H 3.748024 6.102452 2.178263 3.367578 3.651477 37 H 2.408500 9.185834 7.625045 5.178567 5.086246 38 H 4.370052 10.876691 8.763099 7.110865 7.027048 39 H 6.720560 12.875727 10.421630 9.388147 9.293715 40 H 7.134583 11.670646 8.200209 9.014037 8.993470 41 H 4.953981 9.391435 5.925808 6.578388 6.593995 42 H 4.884257 6.213842 2.329950 3.293160 4.059226 43 H 3.905513 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017670 0.000000 10 N 15.521343 14.280697 13.506870 7.582461 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784115 14.312977 13 C 3.585191 2.425727 1.439029 4.671433 12.095544 14 C 4.258234 3.349684 2.454887 3.765974 11.340362 15 C 4.259093 3.189732 2.854643 4.635806 12.033007 16 C 4.138302 3.715540 3.436153 5.578197 12.897498 17 C 4.757056 4.279706 4.388907 6.619105 13.693664 18 C 5.456949 4.463541 4.867935 6.859396 13.674164 19 C 5.526811 4.016911 4.465654 6.151641 12.901851 20 C 4.936436 3.326755 3.467504 5.038740 12.098820 21 C 5.697707 4.544374 3.747637 2.370747 9.902382 22 C 6.696201 5.792292 4.838278 1.340324 8.877944 23 C 8.455293 7.935657 6.809332 2.298158 7.752019 24 C 8.845348 7.970603 6.993622 1.333215 6.837680 25 C 10.265278 9.271429 8.354737 2.431134 5.370336 26 C 11.273397 10.441024 9.440614 3.704972 4.818494 27 C 12.587603 11.656257 10.704701 4.844015 3.498974 28 C 12.977468 11.827707 10.998589 5.044045 2.586974 29 C 12.119036 10.814812 10.088288 4.204652 3.500518 30 C 10.751218 9.498041 8.739855 2.823615 4.818353 31 C 14.379805 13.175460 12.379176 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319625 33 H 2.146510 3.226647 2.126159 6.603869 14.047846 34 H 3.986479 4.119160 3.586337 5.784288 13.122793 35 H 6.247910 5.345056 5.864302 7.791800 14.362482 36 H 6.181411 4.673198 4.143821 2.546044 9.701610 37 H 9.188634 8.839949 7.658297 3.329761 7.685716 38 H 11.132392 10.508054 9.416634 4.059980 5.615694 39 H 13.392341 12.562981 11.561350 5.803266 3.480441 40 H 12.604986 11.152412 10.535484 4.841788 3.482104 41 H 10.143362 8.746051 8.096166 2.462904 5.634384 42 H 4.202042 2.490254 2.046712 4.748969 11.939045 43 H 4.000194 3.234113 2.078038 4.614618 11.875706 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248746 3.198133 1.546153 0.000000 15 C 3.982602 3.592243 2.540349 1.555753 0.000000 16 C 4.080960 3.709541 3.552692 2.554554 1.394135 17 C 4.484299 4.662792 4.679487 3.816354 2.384609 18 C 4.846725 5.426302 5.059620 4.341482 2.786105 19 C 4.738311 5.332655 4.409826 3.854223 2.431256 20 C 4.279612 4.463513 3.140841 2.575030 1.390575 21 C 5.592008 4.604178 2.498408 1.472198 2.424264 22 C 6.771680 5.504814 3.566060 2.556313 3.607065 23 C 8.789602 7.190653 5.612034 4.708106 5.824176 24 C 8.969955 7.610527 5.671273 4.773333 5.745735 25 C 10.326186 9.035972 6.991598 6.140968 7.019839 26 C 11.444795 10.011495 8.103022 7.267986 8.220762 27 C 12.703136 11.331816 9.338415 8.525725 9.415203 28 C 12.949284 11.760149 9.600241 8.809931 9.569650 29 C 11.978212 10.948842 8.688738 7.912513 8.566132 30 C 10.639330 9.578964 7.349547 6.542390 7.238593 31 C 14.318978 13.167672 10.972417 10.203259 10.922427 32 H 1.077318 3.125869 4.441213 5.198780 4.726860 33 H 3.142801 1.075935 2.841031 3.309730 3.996253 34 H 4.281672 3.495591 3.790408 2.785532 2.174619 35 H 5.599717 6.360166 6.128326 5.423265 3.867540 36 H 5.842639 5.198209 2.903959 2.186777 2.666124 37 H 9.628327 7.918288 6.519021 5.651595 6.784236 38 H 11.430574 9.852933 8.139666 7.309692 8.353061 39 H 13.576595 12.120275 10.213705 9.408491 10.341481 40 H 12.356077 11.481262 9.143615 8.407650 8.940238 41 H 9.922845 9.026735 6.719863 5.935841 6.508872 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811418 2.398482 1.384452 0.000000 20 C 2.389217 2.707602 2.355042 1.365797 0.000000 21 C 3.549206 4.676600 4.973367 4.270904 2.989838 22 C 4.494084 5.664211 6.081236 5.487398 4.281283 23 C 6.429523 7.627047 8.221828 7.786352 6.640492 24 C 6.543459 7.632141 7.996559 7.391330 6.289049 25 C 7.848101 8.849326 9.095716 8.427528 7.403937 26 C 8.959124 9.998010 10.338775 9.741016 8.707589 27 C 10.183614 11.160489 11.411558 10.768210 9.791973 28 C 10.425156 11.300893 11.382477 10.643271 9.750245 29 C 9.494062 10.304622 10.271436 9.460023 8.610632 30 C 8.171576 9.038201 9.071783 8.280085 7.361721 31 C 11.783878 12.612320 12.633510 11.873559 11.033569 32 H 4.727988 4.846746 5.039869 5.007643 4.812167 33 H 4.037118 5.143738 6.065552 6.028663 5.070156 34 H 1.079258 2.126780 3.392348 3.889183 3.387851 35 H 3.385424 2.127486 1.086031 2.172317 3.361032 36 H 3.947823 4.854801 4.842463 3.900620 2.686817 37 H 7.285788 8.490889 9.163994 8.798375 7.666060 38 H 8.994911 10.102081 10.580171 10.072870 8.995697 39 H 11.058337 12.059844 12.371485 11.771257 10.783219 40 H 9.913336 10.626470 10.454277 9.577057 8.820391 41 H 7.513291 8.310592 8.230718 7.364868 6.487246 42 H 4.061064 5.005068 5.089441 4.185913 2.943431 43 H 4.396167 5.619778 6.097688 5.469475 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403302 0.000000 25 C 4.792877 3.598273 2.551318 1.467603 0.000000 26 C 6.004963 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315428 5.204138 4.250744 2.783363 29 C 6.455526 5.537602 4.960286 3.745630 2.413882 30 C 5.092591 4.157183 3.788733 2.470788 1.398102 31 C 8.773314 7.727946 6.606783 5.678729 4.211372 32 H 6.502421 7.732752 9.810359 9.939826 11.272997 33 H 4.633327 5.291261 6.670207 7.267162 8.716183 34 H 3.878533 4.599695 6.240130 6.583221 7.950665 35 H 6.010098 7.079266 9.170686 8.914629 9.955199 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819434 3.473711 1.077452 2.232065 2.933635 38 H 6.184185 4.827427 2.704204 2.736315 2.159458 39 H 8.132171 6.856259 5.044680 4.638571 3.393261 40 H 6.936742 6.178771 5.902661 4.610815 3.394535 41 H 4.465565 3.770897 4.061399 2.659498 2.142540 42 H 2.684595 3.865851 6.051880 5.870076 7.065292 43 H 2.813237 3.526825 5.232950 5.433400 6.755136 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413045 2.784922 2.402423 1.381216 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425297 13.664643 13.857840 12.840608 11.518269 33 H 9.578664 10.929155 11.474814 10.773124 9.402131 34 H 8.946351 10.225441 10.606834 9.789138 8.447544 35 H 11.194526 12.223360 12.142944 11.015382 9.868608 36 H 6.234878 7.305227 7.293866 6.206403 4.909546 37 H 2.874555 4.204856 5.250219 5.291676 4.305969 38 H 1.080133 2.124073 3.375575 3.866082 3.399033 39 H 2.140978 1.079809 2.151350 3.401732 3.864714 40 H 3.866008 3.401500 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385327 2.139529 1.079662 42 H 8.260689 9.410612 9.524255 8.513297 7.227962 43 H 7.753580 9.007600 9.373757 8.572744 7.247272 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894433 4.154526 0.000000 34 H 11.991965 5.008642 3.572875 0.000000 35 H 13.351911 5.625594 7.021266 4.248733 0.000000 36 H 8.610155 6.653135 5.401913 4.511808 5.828154 37 H 6.580276 10.666581 7.292631 6.987949 10.097951 38 H 4.566923 12.444708 9.315205 8.853351 11.462897 39 H 2.665387 14.558801 11.651984 11.032005 13.184429 40 H 2.667073 13.164968 11.392945 10.308061 11.141485 41 H 4.583014 10.754226 8.960336 7.903009 9.013990 42 H 10.847434 4.578905 3.826682 4.525831 6.122994 43 H 10.749849 5.144615 2.779308 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516850 0.000000 38 H 6.585790 2.201803 0.000000 39 H 8.302176 4.645019 2.446182 0.000000 40 H 6.530809 6.313317 4.946017 4.292149 0.000000 41 H 4.103887 4.788140 4.288538 4.944314 2.472272 42 H 2.671264 7.020538 8.426258 10.337923 8.855438 43 H 3.372046 6.051973 7.701704 9.822307 9.108585 41 42 43 41 H 0.000000 42 H 6.495989 0.000000 43 H 6.740229 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355783 0.0584257 0.0556270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0829966328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0478048683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1993. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2673 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1690 218. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001061 -0.000000239 -0.000000704 2 9 -0.000001776 0.000002744 0.000000706 3 9 0.000000755 -0.000000134 0.000000218 4 8 -0.000001498 0.000000041 -0.000000594 5 1 -0.000001754 0.000000671 -0.000000315 6 7 -0.000002447 -0.000000349 -0.000001211 7 7 -0.000000909 -0.000000575 -0.000000630 8 7 -0.000001312 -0.000000739 -0.000000908 9 7 0.000000668 -0.000000116 0.000000018 10 7 0.000003722 -0.000000776 0.000001019 11 6 -0.000001692 -0.000000335 -0.000000870 12 6 -0.000002149 -0.000000547 -0.000001041 13 6 -0.000000672 -0.000000886 -0.000000712 14 6 -0.000000669 -0.000000110 -0.000000259 15 6 -0.000000592 0.000000887 0.000000086 16 6 -0.000001360 0.000001335 0.000000117 17 6 -0.000001116 0.000002270 0.000000585 18 6 -0.000000147 0.000002275 0.000001101 19 6 0.000000311 0.000000572 0.000000804 20 6 0.000000284 0.000001205 0.000000470 21 6 0.000000072 -0.000000141 -0.000000247 22 6 -0.000000079 -0.000000287 -0.000000060 23 6 -0.000000514 -0.000000408 -0.000000288 24 6 0.000000379 -0.000000479 0.000000153 25 6 0.000001114 -0.000000410 0.000000201 26 6 0.000000905 -0.000000603 0.000000114 27 6 0.000001603 -0.000000759 0.000000255 28 6 0.000002483 -0.000000642 0.000000572 29 6 0.000002664 -0.000000432 0.000000738 30 6 0.000001983 -0.000000394 0.000000572 31 6 0.000003059 -0.000000605 0.000001109 32 1 -0.000001652 -0.000000216 -0.000000772 33 1 -0.000002587 -0.000000653 -0.000001339 34 1 -0.000001922 0.000001379 -0.000000043 35 1 -0.000000191 0.000002618 0.000001296 36 1 0.000000683 -0.000000110 0.000000189 37 1 -0.000000858 -0.000000477 -0.000000493 38 1 0.000000253 -0.000000656 -0.000000236 39 1 0.000001420 -0.000000773 0.000000182 40 1 0.000003333 -0.000000425 0.000001106 41 1 0.000002142 -0.000000290 0.000000686 42 1 -0.000000007 -0.000001054 -0.000000543 43 1 -0.000000867 -0.000001379 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003722 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000069 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= -1.18D-11 DEPred=-5.35D-12 R= 2.21D+00 Trust test= 2.21D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-4.30202143D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60194 -0.00000 0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 -0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 -0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 0.00000 0.00000 2.14082 A39 2.05610 0.00000 0.00000 0.00000 0.00000 2.05611 A40 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A42 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 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0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00001 0.00001 1.75916 D21 -0.34843 0.00000 0.00000 0.00001 0.00001 -0.34842 D22 -2.44104 0.00000 0.00000 0.00001 0.00001 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83855 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 0.00000 0.00000 -0.89058 D32 -2.94721 0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09596 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00001 0.00001 0.10489 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00001 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 D50 -0.88779 0.00000 0.00000 0.00001 0.00001 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 -0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 0.00000 0.00000 -0.00001 -0.00001 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13290 D78 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00115 D79 -3.08793 0.00000 0.00000 0.00007 0.00007 -3.08786 D80 0.05473 0.00000 0.00000 0.00007 0.00007 0.05480 D81 0.06407 0.00000 0.00000 0.00007 0.00007 0.06414 D82 -3.07646 0.00000 0.00000 0.00007 0.00007 -3.07639 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.656341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233568 5.343779 7.762170 2 9 0 -0.194407 7.364157 1.412214 3 9 0 2.991346 10.101033 4.849273 4 8 0 2.755384 5.899210 5.089570 5 1 0 1.812184 5.708051 5.018231 6 7 0 4.877959 6.224328 1.533474 7 7 0 4.822031 8.232276 2.564657 8 7 0 4.703350 7.230563 3.463966 9 7 0 1.900425 7.716657 8.766761 10 7 0 -0.131163 9.169925 15.925978 11 6 0 4.927771 7.576512 1.427354 12 6 0 4.727052 6.045533 2.830288 13 6 0 4.437387 7.514115 4.849487 14 6 0 2.941732 7.292268 5.172581 15 6 0 2.057496 8.057055 4.146132 16 6 0 1.276719 7.346039 3.235936 17 6 0 0.554448 8.056574 2.294859 18 6 0 0.537353 9.448225 2.270980 19 6 0 1.343647 10.155238 3.146610 20 6 0 2.095434 9.442816 4.036930 21 6 0 2.587087 7.820918 6.500030 22 6 0 2.230945 7.104864 7.620927 23 6 0 1.795335 5.502574 9.373656 24 6 0 1.660190 6.847936 9.749143 25 6 0 1.278788 7.323852 11.084019 26 6 0 1.083416 6.438394 12.146902 27 6 0 0.720702 6.909107 13.395000 28 6 0 0.549311 8.281626 13.593530 29 6 0 0.744347 9.176110 12.536720 30 6 0 1.106486 8.695386 11.293531 31 6 0 0.173854 8.771804 14.881151 32 1 0 5.052086 8.090974 0.489010 33 1 0 4.635059 5.108505 3.351012 34 1 0 1.258575 6.267410 3.203866 35 1 0 -0.148963 9.934300 1.583837 36 1 0 2.595195 8.894970 6.619388 37 1 0 1.646557 4.628499 9.985833 38 1 0 1.216361 5.374987 12.012073 39 1 0 0.571103 6.221922 14.214379 40 1 0 0.611009 10.236047 12.695249 41 1 0 1.258902 9.376326 10.469661 42 1 0 4.715615 8.544808 5.032927 43 1 0 5.023327 6.850330 5.481707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779134 4.936627 4.215298 0.000000 5 H 2.799903 4.446623 4.551622 0.965017 0.000000 6 N 6.823842 5.200269 5.438996 4.154136 4.670016 7 N 6.485191 5.219808 3.473202 4.011161 4.631513 8 N 5.304181 5.311832 3.617960 2.865251 3.618373 9 N 2.598218 7.655191 4.714028 4.189964 4.253676 10 N 9.320897 14.625805 11.546013 11.681501 11.607761 11 C 7.236969 5.126600 4.672523 4.576509 5.108075 12 C 5.570761 5.288711 4.851397 3.002206 3.660252 13 C 4.248635 5.769822 2.963643 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951780 15 C 4.524224 3.609083 2.354640 2.456302 2.517649 16 C 5.040972 2.343182 3.623920 2.777719 2.479174 17 C 6.330102 1.348810 4.079622 4.160378 3.809752 18 C 7.062351 2.369871 3.618818 5.045753 4.812638 19 C 6.726477 3.628206 2.370003 4.886909 4.847677 20 C 5.540632 4.056271 1.376884 3.755094 3.871906 21 C 2.802533 5.816461 2.843826 2.389704 2.694515 22 C 1.766743 6.670659 4.151783 2.852439 2.983367 23 C 1.677543 8.414816 6.560968 4.408220 4.360302 24 C 2.557208 8.556308 6.030202 4.879667 4.868673 25 C 3.983338 9.783443 7.036877 6.335879 6.299930 26 C 4.663357 10.850041 8.385136 7.272697 7.202947 27 C 6.038856 12.026290 9.400726 8.610457 8.532533 28 C 6.743324 12.238436 9.259363 9.102746 9.041785 29 C 6.300863 11.310132 8.062340 8.381073 8.348376 30 C 4.997409 10.055094 6.859810 7.001899 6.985812 31 C 8.165395 13.547301 10.504460 10.525737 10.456955 32 H 8.269824 5.376454 5.224833 5.589618 6.057155 33 H 5.028005 5.671917 5.465520 2.679735 3.332822 34 H 4.752036 2.554217 4.517358 2.435547 1.977697 35 H 8.057366 2.576268 4.533478 6.083367 5.788121 36 H 3.748025 6.102453 2.178262 3.367578 3.651474 37 H 2.408502 9.185854 7.625046 5.178570 5.086249 38 H 4.370052 10.876768 8.763092 7.110868 7.027073 39 H 6.720560 12.875797 10.421626 9.388150 9.293734 40 H 7.134582 11.670619 8.200218 9.014036 8.993452 41 H 4.953980 9.391394 5.925818 6.578386 6.593970 42 H 4.884251 6.213841 2.329950 3.293160 4.059226 43 H 3.905504 6.636983 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875153 6.017666 0.000000 10 N 15.521341 14.280694 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438325 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095537 14 C 4.258235 3.349687 2.454887 3.765974 11.340363 15 C 4.259094 3.189737 2.854643 4.635812 12.033017 16 C 4.138302 3.715544 3.436151 5.578207 12.897514 17 C 4.757055 4.279710 4.388905 6.619117 13.693685 18 C 5.456949 4.463546 4.867934 6.859407 13.674186 19 C 5.526810 4.016916 4.465652 6.151648 12.901866 20 C 4.936437 3.326760 3.467504 5.038745 12.098829 21 C 5.697708 4.544376 3.747636 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455292 7.935656 6.809327 2.298158 7.752018 24 C 8.845346 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273386 10.441009 9.440594 3.704971 4.818495 27 C 12.587593 11.656243 10.704683 4.844015 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119042 10.814822 10.088296 4.204654 3.500518 30 C 10.751225 9.498052 8.739864 2.823618 4.818354 31 C 14.379803 13.175457 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319626 33 H 2.146510 3.226648 2.126159 6.603864 14.047840 34 H 3.986478 4.119163 3.586334 5.784297 13.122809 35 H 6.247909 5.345061 5.864301 7.791812 14.362507 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188634 8.839949 7.658294 3.329761 7.685712 38 H 11.132372 10.508026 9.416601 4.059977 5.615696 39 H 13.392325 12.562959 11.561324 5.803264 3.480441 40 H 12.604998 11.152431 10.535501 4.841791 3.482103 41 H 10.143377 8.746075 8.096189 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748962 11.939037 43 H 4.000195 3.234111 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982607 3.592241 2.540349 1.555753 0.000000 16 C 4.080964 3.709537 3.552691 2.554555 1.394135 17 C 4.484303 4.662788 4.679486 3.816355 2.384609 18 C 4.846730 5.426299 5.059619 4.341483 2.786106 19 C 4.738314 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463511 3.140841 2.575030 1.390575 21 C 5.592011 4.604177 2.498406 1.472198 2.424266 22 C 6.771681 5.504812 3.566056 2.556314 3.607070 23 C 8.789601 7.190649 5.612027 4.708107 5.824184 24 C 8.969955 7.610522 5.671265 4.773333 5.745743 25 C 10.326185 9.035967 6.991591 6.140968 7.019847 26 C 11.444784 10.011478 8.102997 7.267984 8.220779 27 C 12.703125 11.331801 9.338392 8.525723 9.415219 28 C 12.949283 11.760144 9.600234 8.809931 9.569659 29 C 11.978220 10.948848 8.688747 7.912516 8.566132 30 C 10.639339 9.578971 7.349559 6.542393 7.238591 31 C 14.318977 13.167667 10.972410 10.203260 10.922436 32 H 1.077318 3.125869 4.441214 5.198784 4.726866 33 H 3.142801 1.075935 2.841031 3.309727 3.996248 34 H 4.281676 3.495586 3.790407 2.785532 2.174619 35 H 5.599721 6.360163 6.128325 5.423265 3.867540 36 H 5.842641 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918286 6.519015 5.651596 6.784244 38 H 11.430553 9.852905 8.139626 7.309687 8.353085 39 H 13.576578 12.120254 10.213673 9.408488 10.341503 40 H 12.356093 11.481275 9.143636 8.407654 8.940232 41 H 9.922864 9.026752 6.719892 5.935846 6.508859 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150328 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494092 5.664220 6.081244 5.487403 4.281287 23 C 6.429536 7.627063 8.221843 7.786361 6.640498 24 C 6.543472 7.632157 7.996574 7.391339 6.289055 25 C 7.848115 8.849344 9.095733 8.427539 7.403944 26 C 8.959157 9.998052 10.338815 9.741042 8.707604 27 C 10.183645 11.160530 11.411597 10.768236 9.791988 28 C 10.425171 11.300913 11.382497 10.643285 9.750254 29 C 9.494059 10.304617 10.271432 9.460022 8.610632 30 C 8.171570 9.038192 9.071775 8.280080 7.361720 31 C 11.783894 12.612341 12.633531 11.873574 11.033578 32 H 4.727994 4.846753 5.039877 5.007649 4.812173 33 H 4.037109 5.143729 6.065545 6.028656 5.070151 34 H 1.079258 2.126780 3.392347 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947824 4.854802 4.842464 3.900619 2.686816 37 H 7.285802 8.490905 9.164008 8.798384 7.666067 38 H 8.994957 10.102142 10.580227 10.072906 8.995716 39 H 11.058379 12.059900 12.371539 11.771292 10.783237 40 H 9.913320 10.626449 10.454257 9.577045 8.820387 41 H 7.513265 8.310558 8.230685 7.364846 6.487236 42 H 4.061063 5.005067 5.089439 4.185911 2.943430 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397114 27 C 7.201069 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810361 9.939827 11.272998 33 H 4.633324 5.291256 6.670200 7.267156 8.716176 34 H 3.878535 4.599703 6.240144 6.583234 7.950679 35 H 6.010101 7.079275 9.170702 8.914646 9.955219 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638570 3.393261 40 H 6.936748 6.178774 5.902658 4.610815 3.394535 41 H 4.465572 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865846 6.051872 5.870067 7.065284 43 H 2.813235 3.526818 5.232938 5.433388 6.755124 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425289 13.664635 13.857841 12.840617 11.518279 33 H 9.578646 10.929138 11.474807 10.773128 9.402136 34 H 8.946385 10.225473 10.606848 9.789134 8.447537 35 H 11.194573 12.223407 12.142967 11.015376 9.868598 36 H 6.234874 7.305224 7.293866 6.206408 4.909552 37 H 2.874555 4.204854 5.250215 5.291671 4.305964 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260659 9.410585 9.524247 8.513309 7.227977 43 H 7.753541 9.007565 9.373745 8.572755 7.247287 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991981 5.008648 3.572865 0.000000 35 H 13.351935 5.625603 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511809 5.828154 37 H 6.580272 10.666583 7.292627 6.987963 10.097968 38 H 4.566925 12.444691 9.315175 8.853401 11.462964 39 H 2.665387 14.558789 11.651961 11.032049 13.184493 40 H 2.667073 13.164983 11.392956 10.308045 11.141459 41 H 4.583015 10.754244 8.960351 7.902983 9.013950 42 H 10.847426 4.578904 3.826683 4.525830 6.122992 43 H 10.749837 5.144614 2.779311 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585781 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530817 6.313311 4.946017 4.292149 0.000000 41 H 4.103899 4.788134 4.288538 4.944315 2.472272 42 H 2.671265 7.020532 8.426210 10.337884 8.855466 43 H 3.372047 6.051963 7.701643 9.822258 9.108613 41 42 43 41 H 0.000000 42 H 6.496027 0.000000 43 H 6.740270 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355786 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825233650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473316067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2648 2438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3314 2647. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001060 -0.000000292 -0.000000562 2 9 -0.000001811 0.000002721 0.000000703 3 9 0.000000951 0.000000055 0.000000407 4 8 -0.000001633 0.000000104 -0.000000558 5 1 -0.000001665 0.000000655 -0.000000370 6 7 -0.000002470 -0.000000404 -0.000001064 7 7 -0.000000999 -0.000000554 -0.000000711 8 7 -0.000001185 -0.000000632 -0.000000750 9 7 0.000000614 -0.000000265 0.000000170 10 7 0.000003676 -0.000000749 0.000001101 11 6 -0.000001649 -0.000000352 -0.000000801 12 6 -0.000002217 -0.000000625 -0.000001329 13 6 -0.000000664 -0.000000873 -0.000000789 14 6 -0.000000620 -0.000000089 -0.000000446 15 6 -0.000000591 0.000000783 0.000000158 16 6 -0.000001267 0.000001372 0.000000249 17 6 -0.000001124 0.000002014 0.000000554 18 6 -0.000000217 0.000002250 0.000001011 19 6 0.000000416 0.000001141 0.000000892 20 6 0.000000046 0.000000743 0.000000288 21 6 -0.000000025 -0.000000115 0.000000050 22 6 -0.000000103 -0.000000208 -0.000000175 23 6 -0.000000520 -0.000000329 -0.000000339 24 6 0.000000444 -0.000000380 -0.000000063 25 6 0.000001105 -0.000000500 0.000000249 26 6 0.000000918 -0.000000575 0.000000004 27 6 0.000001561 -0.000000682 0.000000290 28 6 0.000002431 -0.000000585 0.000000691 29 6 0.000002672 -0.000000470 0.000000798 30 6 0.000002009 -0.000000399 0.000000598 31 6 0.000003184 -0.000000719 0.000000825 32 1 -0.000001663 -0.000000211 -0.000000746 33 1 -0.000002548 -0.000000623 -0.000001337 34 1 -0.000001901 0.000001417 -0.000000016 35 1 -0.000000221 0.000002607 0.000001260 36 1 0.000000704 -0.000000188 0.000000163 37 1 -0.000000820 -0.000000421 -0.000000549 38 1 0.000000219 -0.000000632 -0.000000230 39 1 0.000001407 -0.000000765 0.000000158 40 1 0.000003352 -0.000000447 0.000001101 41 1 0.000002161 -0.000000303 0.000000697 42 1 0.000000001 -0.000001096 -0.000000551 43 1 -0.000000899 -0.000001381 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003676 RMS 0.000001151 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 0.000000030 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= 6.37D-12 DEPred=-1.66D-11 R=-3.84D-01 Trust test=-3.84D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-7.44213943D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 0.00000 0.00000 0.00000 3.33866 R2 3.17010 0.00000 0.00000 0.00000 0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 0.00000 0.00000 2.93995 R22 2.78205 0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 -0.00000 0.00000 -0.00000 -0.00000 2.61623 R29 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R30 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 -0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 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2.04279 A45 2.01404 0.00000 0.00000 0.00000 0.00000 2.01404 A46 1.96818 -0.00000 0.00000 -0.00000 -0.00000 1.96818 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A49 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A50 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99345 0.00000 0.00000 -0.00000 -0.00000 1.99345 A53 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A58 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A59 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A62 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08117 -0.00000 0.00000 -0.00000 -0.00000 -3.08117 D28 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21166 -0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 0.00000 0.00000 -2.94721 D33 -2.99351 -0.00000 0.00000 0.00000 0.00000 -2.99351 D34 1.18744 0.00000 0.00000 0.00000 0.00000 1.18744 D35 -0.86919 -0.00000 0.00000 0.00000 0.00000 -0.86919 D36 -0.88896 -0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99120 0.00000 0.00000 0.00000 0.00000 -2.99120 D38 1.23535 -0.00000 0.00000 0.00000 0.00000 1.23536 D39 -0.06871 -0.00000 0.00000 0.00000 0.00000 -0.06871 D40 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D41 1.95888 -0.00000 0.00000 0.00000 0.00000 1.95888 D42 -1.09596 -0.00000 0.00000 0.00000 0.00000 -1.09595 D43 -2.21052 0.00000 0.00000 0.00000 0.00000 -2.21052 D44 1.01783 0.00000 0.00000 0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00000 -0.00000 0.10489 D46 -3.02667 0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00000 -0.00000 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00000 -0.00000 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00000 -0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 -0.00000 -0.00000 -0.00571 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 -0.00000 0.00000 -0.00000 -0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 -0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 -0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 0.00000 0.00000 0.00000 0.00000 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D78 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D79 -3.08786 -0.00000 0.00000 -0.00003 -0.00003 -3.08789 D80 0.05480 -0.00000 0.00000 -0.00003 -0.00003 0.05477 D81 0.06414 -0.00000 0.00000 -0.00003 -0.00003 0.06411 D82 -3.07639 -0.00000 0.00000 -0.00003 -0.00003 -3.07642 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-3.099256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233580 5.343780 7.762172 2 9 0 -0.194414 7.364143 1.412227 3 9 0 2.991344 10.101034 4.849271 4 8 0 2.755396 5.899210 5.089573 5 1 0 1.812197 5.708048 5.018233 6 7 0 4.877956 6.224333 1.533470 7 7 0 4.822022 8.232282 2.564650 8 7 0 4.703352 7.230569 3.463962 9 7 0 1.900430 7.716658 8.766761 10 7 0 -0.131175 9.169926 15.925974 11 6 0 4.927760 7.576517 1.427348 12 6 0 4.727058 6.045539 2.830285 13 6 0 4.437392 7.514121 4.849483 14 6 0 2.941739 7.292270 5.172581 15 6 0 2.057497 8.057052 4.146135 16 6 0 1.276719 7.346032 3.235944 17 6 0 0.554443 8.056564 2.294868 18 6 0 0.537343 9.448215 2.270987 19 6 0 1.343638 10.155232 3.146613 20 6 0 2.095430 9.442814 4.036932 21 6 0 2.587094 7.820919 6.500032 22 6 0 2.230953 7.104865 7.620928 23 6 0 1.795344 5.502574 9.373657 24 6 0 1.660195 6.847936 9.749144 25 6 0 1.278789 7.323852 11.084019 26 6 0 1.083384 6.438391 12.146893 27 6 0 0.720667 6.909106 13.394990 28 6 0 0.549306 8.281627 13.593527 29 6 0 0.744375 9.176113 12.536726 30 6 0 1.106516 8.695389 11.293537 31 6 0 0.173845 8.771805 14.881147 32 1 0 5.052067 8.090979 0.489003 33 1 0 4.635074 5.108511 3.351010 34 1 0 1.258578 6.267403 3.203875 35 1 0 -0.148977 9.934286 1.583846 36 1 0 2.595201 8.894972 6.619388 37 1 0 1.646569 4.628499 9.985834 38 1 0 1.216302 5.374982 12.012058 39 1 0 0.571041 6.221918 14.214363 40 1 0 0.611060 10.236052 12.695260 41 1 0 1.258958 9.376330 10.469673 42 1 0 4.715618 8.544815 5.032922 43 1 0 5.023337 6.850339 5.481702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092166 0.000000 3 F 5.629447 5.427052 0.000000 4 O 2.779133 4.936626 4.215298 0.000000 5 H 2.799903 4.446619 4.551622 0.965017 0.000000 6 N 6.823843 5.200269 5.438994 4.154135 4.670011 7 N 6.485191 5.219805 3.473199 4.011159 4.631508 8 N 5.304183 5.311833 3.617959 2.865251 3.618371 9 N 2.598218 7.655182 4.714030 4.189964 4.253676 10 N 9.320897 14.625789 11.546014 11.681501 11.607760 11 C 7.236969 5.126597 4.672520 4.576507 5.108069 12 C 5.570763 5.288713 4.851396 3.002206 3.660250 13 C 4.248639 5.769822 2.963642 2.344076 3.190929 14 C 3.317240 4.897029 2.827746 1.407916 1.951781 15 C 4.524221 3.609083 2.354641 2.456302 2.517647 16 C 5.040966 2.343182 3.623920 2.777719 2.479170 17 C 6.330095 1.348810 4.079622 4.160378 3.809749 18 C 7.062345 2.369872 3.618818 5.045753 4.812636 19 C 6.726474 3.628205 2.370003 4.886908 4.847675 20 C 5.540630 4.056271 1.376884 3.755094 3.871905 21 C 2.802533 5.816459 2.843828 2.389704 2.694516 22 C 1.766743 6.670652 4.151784 2.852438 2.983367 23 C 1.677543 8.414805 6.560970 4.408220 4.360301 24 C 2.557209 8.556297 6.030204 4.879667 4.868672 25 C 3.983338 9.783430 7.036879 6.335878 6.299929 26 C 4.663358 10.850015 8.385139 7.272696 7.202941 27 C 6.038857 12.026264 9.400729 8.610457 8.532528 28 C 6.743325 12.238422 9.259364 9.102746 9.041784 29 C 6.300863 11.310130 8.062339 8.381073 8.348380 30 C 4.997409 10.055095 6.859809 7.001899 6.985817 31 C 8.165395 13.547285 10.504461 10.525737 10.456954 32 H 8.269822 5.376448 5.224829 5.589614 6.057148 33 H 5.028009 5.671923 5.465521 2.679738 3.332823 34 H 4.752029 2.554217 4.517359 2.435547 1.977692 35 H 8.057360 2.576268 4.533478 6.083366 5.788118 36 H 3.748025 6.102452 2.178264 3.367578 3.651476 37 H 2.408502 9.185842 7.625047 5.178569 5.086248 38 H 4.370053 10.876732 8.763097 7.110867 7.027063 39 H 6.720561 12.875764 10.421630 9.388149 9.293726 40 H 7.134582 11.670625 8.200216 9.014036 8.993458 41 H 4.953980 9.391407 5.925815 6.578387 6.593980 42 H 4.884255 6.213842 2.329950 3.293160 4.059226 43 H 3.905510 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875154 6.017669 0.000000 10 N 15.521343 14.280697 13.506869 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344026 6.784115 14.312976 13 C 3.585191 2.425727 1.439029 4.671432 12.095543 14 C 4.258234 3.349685 2.454887 3.765974 11.340363 15 C 4.259093 3.189733 2.854643 4.635809 12.033011 16 C 4.138301 3.715541 3.436152 5.578200 12.897504 17 C 4.757054 4.279706 4.388906 6.619110 13.693673 18 C 5.456947 4.463542 4.867934 6.859401 13.674174 19 C 5.526808 4.016911 4.465652 6.151644 12.901858 20 C 4.936435 3.326756 3.467503 5.038743 12.098824 21 C 5.697708 4.544375 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838278 1.340324 8.877945 23 C 8.455293 7.935657 6.809331 2.298158 7.752019 24 C 8.845347 7.970603 6.993621 1.333216 6.837680 25 C 10.265278 9.271428 8.354736 2.431134 5.370337 26 C 11.273391 10.441017 9.440604 3.704972 4.818494 27 C 12.587598 11.656250 10.704693 4.844015 3.498975 28 C 12.977467 11.827707 10.998587 5.044045 2.586975 29 C 12.119040 10.814819 10.088295 4.204653 3.500518 30 C 10.751223 9.498048 8.739862 2.823617 4.818354 31 C 14.379804 13.175459 12.379175 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865338 16.319626 33 H 2.146510 3.226648 2.126159 6.603868 14.047844 34 H 3.986478 4.119161 3.586336 5.784290 13.122799 35 H 6.247908 5.345056 5.864301 7.791805 14.362493 36 H 6.181412 4.673199 4.143822 2.546044 9.701611 37 H 9.188634 8.839950 7.658297 3.329761 7.685714 38 H 11.132382 10.508039 9.416617 4.059979 5.615695 39 H 13.392333 12.562969 11.561337 5.803265 3.480441 40 H 12.604994 11.152424 10.535495 4.841790 3.482104 41 H 10.143371 8.746065 8.096181 2.462907 5.634384 42 H 4.202042 2.490253 2.046712 4.748967 11.939043 43 H 4.000194 3.234112 2.078038 4.614615 11.875702 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248747 3.198132 1.546153 0.000000 15 C 3.982604 3.592242 2.540349 1.555754 0.000000 16 C 4.080961 3.709539 3.552692 2.554555 1.394135 17 C 4.484299 4.662789 4.679487 3.816355 2.384609 18 C 4.846725 5.426300 5.059619 4.341483 2.786105 19 C 4.738309 5.332651 4.409824 3.854222 2.431254 20 C 4.279613 4.463512 3.140841 2.575030 1.390575 21 C 5.592009 4.604178 2.498408 1.472198 2.424265 22 C 6.771681 5.504814 3.566059 2.556314 3.607067 23 C 8.789602 7.190652 5.612031 4.708107 5.824180 24 C 8.969955 7.610525 5.671270 4.773333 5.745739 25 C 10.326186 9.035970 6.991596 6.140968 7.019843 26 C 11.444789 10.011487 8.103010 7.267985 8.220771 27 C 12.703130 11.331809 9.338404 8.525724 9.415211 28 C 12.949284 11.760148 9.600239 8.809931 9.569654 29 C 11.978217 10.948847 8.688745 7.912515 8.566130 30 C 10.639336 9.578970 7.349556 6.542391 7.238590 31 C 14.318978 13.167671 10.972415 10.203260 10.922431 32 H 1.077318 3.125869 4.441213 5.198781 4.726862 33 H 3.142801 1.075935 2.841031 3.309729 3.996251 34 H 4.281673 3.495589 3.790408 2.785532 2.174619 35 H 5.599717 6.360164 6.128325 5.423265 3.867540 36 H 5.842640 5.198210 2.903960 2.186777 2.666124 37 H 9.628328 7.918288 6.519019 5.651596 6.784240 38 H 11.430563 9.852919 8.139645 7.309690 8.353074 39 H 13.576586 12.120265 10.213689 9.408490 10.341493 40 H 12.356086 11.481270 9.143629 8.407652 8.940232 41 H 9.922857 9.026746 6.719882 5.935844 6.508863 42 H 3.739354 3.331384 1.083231 2.176010 2.844277 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389218 2.707603 2.355043 1.365796 0.000000 21 C 3.549207 4.676601 4.973369 4.270903 2.989839 22 C 4.494087 5.664215 6.081240 5.487400 4.281285 23 C 6.429528 7.627054 8.221835 7.786356 6.640495 24 C 6.543464 7.632148 7.996566 7.391334 6.289053 25 C 7.848106 8.849333 9.095724 8.427533 7.403940 26 C 8.959141 9.998032 10.338797 9.741030 8.707598 27 C 10.183630 11.160510 11.411579 10.768224 9.791981 28 C 10.425161 11.300901 11.382486 10.643278 9.750250 29 C 9.494057 10.304616 10.271431 9.460021 8.610631 30 C 8.171569 9.038193 9.071776 8.280081 7.361720 31 C 11.783884 12.612329 12.633519 11.873566 11.033574 32 H 4.727989 4.846747 5.039870 5.007642 4.812168 33 H 4.037114 5.143734 6.065549 6.028658 5.070154 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854801 4.842464 3.900620 2.686817 37 H 7.285794 8.490896 9.164001 8.798380 7.666064 38 H 8.994936 10.102114 10.580202 10.072890 8.995708 39 H 11.058359 12.059874 12.371514 11.771276 10.783229 40 H 9.913323 10.626454 10.454262 9.577049 8.820387 41 H 7.513273 8.310569 8.230696 7.364854 6.487239 42 H 4.061063 5.005068 5.089440 4.185911 2.943430 43 H 4.396167 5.619778 6.097688 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004962 4.716509 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204137 4.250744 2.783363 29 C 6.455528 5.537603 4.960285 3.745630 2.413882 30 C 5.092593 4.157184 3.788732 2.470788 1.398102 31 C 8.773315 7.727947 6.606783 5.678729 4.211372 32 H 6.502422 7.732753 9.810360 9.939827 11.272998 33 H 4.633326 5.291260 6.670205 7.267160 8.716181 34 H 3.878533 4.599698 6.240136 6.583225 7.950670 35 H 6.010099 7.079270 9.170694 8.914637 9.955208 36 H 1.080695 2.083324 4.442311 3.854862 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933633 38 H 6.184182 4.827425 2.704206 2.736314 2.159458 39 H 8.132170 6.856259 5.044681 4.638571 3.393261 40 H 6.936745 6.178772 5.902659 4.610815 3.394535 41 H 4.465569 3.770898 4.061397 2.659498 2.142540 42 H 2.684595 3.865850 6.051877 5.870073 7.065290 43 H 2.813236 3.526823 5.232946 5.433396 6.755132 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425292 13.664639 13.857841 12.840613 11.518275 33 H 9.578655 10.929147 11.474812 10.773128 9.402135 34 H 8.946368 10.225456 10.606839 9.789132 8.447537 35 H 11.194550 12.223384 12.142954 11.015375 9.868599 36 H 6.234876 7.305225 7.293866 6.206406 4.909550 37 H 2.874555 4.204856 5.250217 5.291673 4.305966 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260674 9.410599 9.524253 8.513306 7.227973 43 H 7.753561 9.007583 9.373753 8.572753 7.247284 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894431 4.154526 0.000000 34 H 11.991971 5.008644 3.572871 0.000000 35 H 13.351921 5.625595 7.021262 4.248734 0.000000 36 H 8.610156 6.653137 5.401913 4.511808 5.828154 37 H 6.580274 10.666582 7.292630 6.987955 10.097959 38 H 4.566924 12.444699 9.315190 8.853377 11.462934 39 H 2.665387 14.558794 11.651973 11.032027 13.184463 40 H 2.667073 13.164977 11.392953 10.308048 11.141466 41 H 4.583015 10.754236 8.960346 7.902990 9.013963 42 H 10.847432 4.578904 3.826683 4.525830 6.122993 43 H 10.749845 5.144615 2.779309 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585786 2.201807 0.000000 39 H 8.302173 4.645020 2.446183 0.000000 40 H 6.530814 6.313313 4.946017 4.292149 0.000000 41 H 4.103894 4.788136 4.288538 4.944314 2.472272 42 H 2.671265 7.020537 8.426233 10.337903 8.855457 43 H 3.372047 6.051970 7.701671 9.822282 9.108604 41 42 43 41 H 0.000000 42 H 6.496013 0.000000 43 H 6.740255 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355785 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0827843679 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0475926047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 933 569. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2849 1716. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001092 -0.000000216 -0.000000540 2 9 -0.000001829 0.000002692 0.000000632 3 9 0.000000882 -0.000000016 0.000000345 4 8 -0.000001533 0.000000102 -0.000000575 5 1 -0.000001715 0.000000654 -0.000000324 6 7 -0.000002448 -0.000000326 -0.000001197 7 7 -0.000000916 -0.000000577 -0.000000637 8 7 -0.000001294 -0.000000736 -0.000000904 9 7 0.000000641 -0.000000293 0.000000128 10 7 0.000003708 -0.000000761 0.000001062 11 6 -0.000001691 -0.000000369 -0.000000872 12 6 -0.000002152 -0.000000540 -0.000001063 13 6 -0.000000692 -0.000000879 -0.000000659 14 6 -0.000000754 -0.000000076 -0.000000323 15 6 -0.000000563 0.000000706 0.000000133 16 6 -0.000001246 0.000001428 0.000000206 17 6 -0.000001098 0.000002075 0.000000661 18 6 -0.000000324 0.000002023 0.000000915 19 6 0.000000407 0.000001417 0.000000869 20 6 0.000000228 0.000000691 0.000000468 21 6 0.000000037 -0.000000159 -0.000000106 22 6 -0.000000062 -0.000000238 -0.000000125 23 6 -0.000000495 -0.000000374 -0.000000398 24 6 0.000000423 -0.000000342 -0.000000021 25 6 0.000001120 -0.000000438 0.000000190 26 6 0.000000915 -0.000000593 0.000000063 27 6 0.000001580 -0.000000659 0.000000287 28 6 0.000002467 -0.000000638 0.000000625 29 6 0.000002658 -0.000000476 0.000000810 30 6 0.000001994 -0.000000419 0.000000569 31 6 0.000003116 -0.000000676 0.000000924 32 1 -0.000001655 -0.000000213 -0.000000770 33 1 -0.000002580 -0.000000643 -0.000001340 34 1 -0.000001934 0.000001428 -0.000000045 35 1 -0.000000235 0.000002653 0.000001245 36 1 0.000000690 -0.000000191 0.000000185 37 1 -0.000000836 -0.000000415 -0.000000542 38 1 0.000000238 -0.000000641 -0.000000235 39 1 0.000001416 -0.000000774 0.000000168 40 1 0.000003342 -0.000000435 0.000001099 41 1 0.000002147 -0.000000300 0.000000701 42 1 0.000000000 -0.000001082 -0.000000554 43 1 -0.000000866 -0.000001374 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000015 Search for a local minimum. Step number 234 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 2.73D-11 DEPred=-3.10D-12 R=-8.80D+00 Trust test=-8.80D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.05367153D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 -0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 0.00000 0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61623 R29 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00000 0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 0.00000 0.00000 2.25356 A8 1.95729 -0.00000 0.00000 -0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 -0.00000 0.00000 -0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94972 A26 1.85612 -0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 0.00000 -0.00000 -0.00000 2.13948 A32 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 0.00000 -0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A43 2.22632 0.00000 0.00000 0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12038 -0.00000 0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 0.00000 0.00000 1.99345 A53 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 0.00000 -0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08078 D3 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D4 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76900 -0.00000 0.00000 -0.00000 -0.00000 -0.76900 D7 1.31436 0.00000 0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34842 D22 -2.44103 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 0.00000 -0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 0.00000 -0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 0.00000 -0.00000 -0.00000 1.23535 D39 -0.06871 -0.00000 0.00000 -0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 0.00000 -0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 -0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00000 0.00000 0.00000 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00000 0.00000 0.00000 2.24378 D50 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 0.00000 -0.00000 -0.00000 0.04036 D56 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 0.00000 0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 0.00000 -0.00000 -0.00000 0.05309 D62 -3.13533 0.00000 0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D68 3.05703 0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 0.00000 0.00000 -0.04438 D71 0.08639 0.00000 0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 0.00000 -0.00000 -0.00000 0.01698 D75 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D76 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D77 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08789 0.00000 0.00000 0.00003 0.00003 -3.08785 D80 0.05477 0.00000 0.00000 0.00003 0.00003 0.05480 D81 0.06411 0.00000 0.00000 0.00003 0.00003 0.06414 D82 -3.07642 0.00000 0.00000 0.00003 0.00003 -3.07639 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-3.451217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233567 5.343779 7.762170 2 9 0 -0.194406 7.364159 1.412214 3 9 0 2.991348 10.101033 4.849274 4 8 0 2.755383 5.899210 5.089570 5 1 0 1.812183 5.708052 5.018230 6 7 0 4.877957 6.224326 1.533474 7 7 0 4.822030 8.232274 2.564656 8 7 0 4.703350 7.230562 3.463966 9 7 0 1.900425 7.716658 8.766761 10 7 0 -0.131163 9.169924 15.925979 11 6 0 4.927770 7.576510 1.427354 12 6 0 4.727051 6.045532 2.830289 13 6 0 4.437387 7.514114 4.849486 14 6 0 2.941732 7.292269 5.172581 15 6 0 2.057496 8.057056 4.146132 16 6 0 1.276719 7.346040 3.235936 17 6 0 0.554449 8.056576 2.294859 18 6 0 0.537355 9.448227 2.270979 19 6 0 1.343649 10.155240 3.146610 20 6 0 2.095435 9.442817 4.036931 21 6 0 2.587087 7.820918 6.500031 22 6 0 2.230945 7.104865 7.620927 23 6 0 1.795334 5.502574 9.373656 24 6 0 1.660190 6.847937 9.749143 25 6 0 1.278787 7.323852 11.084019 26 6 0 1.083421 6.438394 12.146903 27 6 0 0.720707 6.909107 13.395001 28 6 0 0.549311 8.281625 13.593530 29 6 0 0.744342 9.176110 12.536719 30 6 0 1.106480 8.695386 11.293530 31 6 0 0.173854 8.771803 14.881151 32 1 0 5.052085 8.090972 0.489010 33 1 0 4.635059 5.108504 3.351013 34 1 0 1.258574 6.267411 3.203866 35 1 0 -0.148960 9.934302 1.583836 36 1 0 2.595196 8.894971 6.619388 37 1 0 1.646555 4.628499 9.985832 38 1 0 1.216369 5.374987 12.012074 39 1 0 0.571112 6.221922 14.214381 40 1 0 0.611000 10.236046 12.695248 41 1 0 1.258892 9.376325 10.469659 42 1 0 4.715616 8.544807 5.032927 43 1 0 5.023327 6.850329 5.481707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092174 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779133 4.936627 4.215298 0.000000 5 H 2.799904 4.446622 4.551622 0.965017 0.000000 6 N 6.823841 5.200269 5.438996 4.154136 4.670014 7 N 6.485190 5.219807 3.473202 4.011161 4.631512 8 N 5.304181 5.311831 3.617960 2.865251 3.618372 9 N 2.598219 7.655190 4.714029 4.189964 4.253677 10 N 9.320897 14.625805 11.546014 11.681501 11.607762 11 C 7.236968 5.126599 4.672524 4.576509 5.108073 12 C 5.570760 5.288710 4.851397 3.002206 3.660251 13 C 4.248635 5.769821 2.963643 2.344076 3.190929 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524224 3.609083 2.354640 2.456302 2.517648 16 C 5.040971 2.343182 3.623920 2.777719 2.479173 17 C 6.330101 1.348810 4.079622 4.160378 3.809751 18 C 7.062351 2.369872 3.618818 5.045753 4.812638 19 C 6.726477 3.628205 2.370003 4.886908 4.847676 20 C 5.540632 4.056270 1.376884 3.755094 3.871905 21 C 2.802533 5.816461 2.843827 2.389704 2.694515 22 C 1.766743 6.670658 4.151783 2.852439 2.983367 23 C 1.677543 8.414816 6.560969 4.408220 4.360303 24 C 2.557208 8.556308 6.030202 4.879667 4.868673 25 C 3.983338 9.783442 7.036878 6.335879 6.299930 26 C 4.663357 10.850043 8.385136 7.272696 7.202948 27 C 6.038856 12.026292 9.400726 8.610457 8.532534 28 C 6.743324 12.238436 9.259363 9.102746 9.041786 29 C 6.300863 11.310130 8.062341 8.381073 8.348376 30 C 4.997409 10.055092 6.859811 7.001899 6.985812 31 C 8.165395 13.547301 10.504461 10.525737 10.456955 32 H 8.269823 5.376451 5.224834 5.589617 6.057153 33 H 5.028004 5.671918 5.465521 2.679735 3.332822 34 H 4.752035 2.554217 4.517358 2.435547 1.977696 35 H 8.057366 2.576268 4.533478 6.083367 5.788120 36 H 3.748025 6.102453 2.178262 3.367578 3.651475 37 H 2.408502 9.185854 7.625046 5.178570 5.086250 38 H 4.370052 10.876771 8.763091 7.110867 7.027075 39 H 6.720560 12.875800 10.421626 9.388150 9.293736 40 H 7.134582 11.670616 8.200219 9.014036 8.993451 41 H 4.953979 9.391390 5.925819 6.578386 6.593969 42 H 4.884252 6.213840 2.329950 3.293160 4.059226 43 H 3.905504 6.636982 3.885355 2.490375 3.439630 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963240 6.875154 6.017667 0.000000 10 N 15.521341 14.280695 13.506865 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438326 12 C 1.317751 2.204864 1.344025 6.784112 14.312972 13 C 3.585191 2.425727 1.439029 4.671428 12.095538 14 C 4.258235 3.349687 2.454887 3.765974 11.340364 15 C 4.259094 3.189736 2.854643 4.635812 12.033017 16 C 4.138301 3.715543 3.436151 5.578206 12.897514 17 C 4.757055 4.279709 4.388905 6.619117 13.693686 18 C 5.456948 4.463545 4.867933 6.859407 13.674187 19 C 5.526810 4.016915 4.465652 6.151648 12.901868 20 C 4.936437 3.326759 3.467504 5.038745 12.098830 21 C 5.697708 4.544376 3.747637 2.370747 9.902383 22 C 6.696201 5.792292 4.838276 1.340324 8.877945 23 C 8.455291 7.935655 6.809327 2.298158 7.752018 24 C 8.845346 7.970601 6.993617 1.333216 6.837680 25 C 10.265276 9.271426 8.354732 2.431135 5.370336 26 C 11.273384 10.441008 9.440593 3.704971 4.818494 27 C 12.587592 11.656242 10.704683 4.844014 3.498975 28 C 12.977465 11.827705 10.998583 5.044045 2.586975 29 C 12.119043 10.814823 10.088298 4.204654 3.500518 30 C 10.751226 9.498053 8.739866 2.823618 4.818354 31 C 14.379802 13.175458 12.379171 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865339 16.319627 33 H 2.146510 3.226647 2.126159 6.603864 14.047839 34 H 3.986477 4.119162 3.586334 5.784296 13.122808 35 H 6.247908 5.345059 5.864300 7.791812 14.362509 36 H 6.181413 4.673201 4.143822 2.546044 9.701611 37 H 9.188633 8.839948 7.658294 3.329761 7.685712 38 H 11.132370 10.508025 9.416600 4.059977 5.615696 39 H 13.392324 12.562958 11.561322 5.803264 3.480441 40 H 12.604999 11.152433 10.535503 4.841791 3.482103 41 H 10.143378 8.746077 8.096192 2.462909 5.634384 42 H 4.202042 2.490253 2.046712 4.748963 11.939038 43 H 4.000195 3.234112 2.078038 4.614609 11.875693 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248749 3.198132 1.546153 0.000000 15 C 3.982606 3.592241 2.540349 1.555753 0.000000 16 C 4.080963 3.709537 3.552691 2.554554 1.394135 17 C 4.484302 4.662788 4.679486 3.816355 2.384609 18 C 4.846728 5.426299 5.059619 4.341483 2.786106 19 C 4.738313 5.332651 4.409824 3.854222 2.431254 20 C 4.279616 4.463512 3.140841 2.575030 1.390575 21 C 5.592011 4.604178 2.498407 1.472198 2.424266 22 C 6.771681 5.504812 3.566056 2.556314 3.607070 23 C 8.789601 7.190648 5.612027 4.708107 5.824183 24 C 8.969954 7.610522 5.671266 4.773333 5.745743 25 C 10.326185 9.035967 6.991591 6.140968 7.019847 26 C 11.444783 10.011477 8.102996 7.267984 8.220780 27 C 12.703125 11.331800 9.338392 8.525723 9.415220 28 C 12.949283 11.760144 9.600234 8.809931 9.569659 29 C 11.978221 10.948848 8.688749 7.912516 8.566131 30 C 10.639340 9.578972 7.349560 6.542393 7.238590 31 C 14.318977 13.167667 10.972411 10.203260 10.922436 32 H 1.077318 3.125869 4.441213 5.198784 4.726865 33 H 3.142801 1.075935 2.841031 3.309727 3.996249 34 H 4.281674 3.495586 3.790407 2.785532 2.174619 35 H 5.599720 6.360163 6.128325 5.423265 3.867540 36 H 5.842642 5.198210 2.903960 2.186777 2.666124 37 H 9.628327 7.918285 6.519015 5.651596 6.784244 38 H 11.430551 9.852903 8.139624 7.309687 8.353085 39 H 13.576577 12.120252 10.213672 9.408488 10.341504 40 H 12.356094 11.481276 9.143638 8.407655 8.940231 41 H 9.922866 9.026754 6.719895 5.935847 6.508858 42 H 3.739353 3.331384 1.083231 2.176010 2.844276 43 H 4.119982 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811416 2.398480 1.384452 0.000000 20 C 2.389217 2.707603 2.355043 1.365796 0.000000 21 C 3.549209 4.676603 4.973370 4.270904 2.989839 22 C 4.494091 5.664220 6.081245 5.487403 4.281287 23 C 6.429536 7.627063 8.221843 7.786361 6.640498 24 C 6.543472 7.632157 7.996575 7.391339 6.289055 25 C 7.848114 8.849344 9.095733 8.427540 7.403944 26 C 8.959157 9.998054 10.338817 9.741044 8.707605 27 C 10.183646 11.160532 11.411599 10.768238 9.791989 28 C 10.425171 11.300913 11.382498 10.643286 9.750254 29 C 9.494058 10.304616 10.271432 9.460022 8.610632 30 C 8.171568 9.038190 9.071774 8.280080 7.361720 31 C 11.783893 12.612341 12.633532 11.873575 11.033579 32 H 4.727993 4.846751 5.039876 5.007648 4.812173 33 H 4.037110 5.143730 6.065546 6.028657 5.070152 34 H 1.079258 2.126780 3.392348 3.889180 3.387851 35 H 3.385424 2.127486 1.086031 2.172316 3.361033 36 H 3.947823 4.854802 4.842464 3.900620 2.686816 37 H 7.285801 8.490905 9.164009 8.798385 7.666067 38 H 8.994959 10.102144 10.580230 10.072908 8.995716 39 H 11.058380 12.059902 12.371541 11.771294 10.783238 40 H 9.913318 10.626447 10.454255 9.577045 8.820386 41 H 7.513262 8.310555 8.230682 7.364845 6.487235 42 H 4.061062 5.005066 5.089439 4.185910 2.943430 43 H 4.396167 5.619777 6.097687 5.469474 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776151 2.414363 0.000000 24 C 3.516044 2.218350 1.403301 0.000000 25 C 4.792877 3.598273 2.551317 1.467603 0.000000 26 C 6.004960 4.716508 3.012221 2.499927 1.397113 27 C 7.201068 5.971521 4.393674 3.765454 2.413318 28 C 7.394762 6.315429 5.204136 4.250744 2.783363 29 C 6.455529 5.537603 4.960284 3.745630 2.413882 30 C 5.092595 4.157185 3.788731 2.470788 1.398102 31 C 8.773315 7.727947 6.606782 5.678729 4.211372 32 H 6.502424 7.732754 9.810360 9.939827 11.272998 33 H 4.633325 5.291256 6.670199 7.267156 8.716176 34 H 3.878535 4.599702 6.240144 6.583233 7.950679 35 H 6.010101 7.079275 9.170703 8.914647 9.955219 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819435 3.473712 1.077452 2.232064 2.933632 38 H 6.184179 4.827423 2.704206 2.736314 2.159458 39 H 8.132168 6.856258 5.044681 4.638570 3.393261 40 H 6.936748 6.178774 5.902658 4.610815 3.394535 41 H 4.465572 3.770900 4.061396 2.659498 2.142540 42 H 2.684594 3.865847 6.051872 5.870068 7.065284 43 H 2.813235 3.526818 5.232938 5.433388 6.755124 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413046 2.784922 2.402423 1.381217 0.000000 31 C 3.707860 2.444857 1.428010 2.446484 3.707649 32 H 12.425288 13.664635 13.857841 12.840618 11.518280 33 H 9.578644 10.929136 11.474807 10.773128 9.402136 34 H 8.946386 10.225473 10.606848 9.789132 8.447535 35 H 11.194575 12.223410 12.142968 11.015376 9.868597 36 H 6.234874 7.305223 7.293867 6.206408 4.909553 37 H 2.874555 4.204854 5.250215 5.291670 4.305963 38 H 1.080133 2.124074 3.375576 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260658 9.410584 9.524247 8.513311 7.227979 43 H 7.753540 9.007564 9.373745 8.572757 7.247289 31 32 33 34 35 31 C 0.000000 32 H 15.211654 0.000000 33 H 12.894426 4.154526 0.000000 34 H 11.991980 5.008646 3.572865 0.000000 35 H 13.351937 5.625600 7.021259 4.248734 0.000000 36 H 8.610157 6.653139 5.401912 4.511808 5.828155 37 H 6.580271 10.666583 7.292626 6.987963 10.097968 38 H 4.566925 12.444690 9.315173 8.853402 11.462968 39 H 2.665387 14.558788 11.651959 11.032050 13.184497 40 H 2.667073 13.164985 11.392957 10.308042 11.141457 41 H 4.583015 10.754246 8.960353 7.902980 9.013947 42 H 10.847427 4.578904 3.826683 4.525829 6.122992 43 H 10.749837 5.144614 2.779310 4.438661 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585781 2.201809 0.000000 39 H 8.302170 4.645019 2.446183 0.000000 40 H 6.530818 6.313310 4.946017 4.292149 0.000000 41 H 4.103900 4.788133 4.288538 4.944314 2.472272 42 H 2.671265 7.020532 8.426208 10.337883 8.855469 43 H 3.372047 6.051963 7.701640 9.822256 9.108615 41 42 43 41 H 0.000000 42 H 6.496031 0.000000 43 H 6.740273 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355787 0.0584257 0.0556269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0825658114 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0473740518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1318. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2893 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1318. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1707 196. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 A.U. after 3 cycles NFock= 3 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 -0.000001106 -0.000000266 -0.000000419 2 9 -0.000001800 0.000002708 0.000000680 3 9 0.000000993 0.000000124 0.000000461 4 8 -0.000001618 0.000000084 -0.000000582 5 1 -0.000001684 0.000000638 -0.000000360 6 7 -0.000002464 -0.000000399 -0.000001123 7 7 -0.000000969 -0.000000589 -0.000000640 8 7 -0.000001231 -0.000000675 -0.000000823 9 7 0.000000641 -0.000000458 0.000000123 10 7 0.000003702 -0.000000777 0.000001022 11 6 -0.000001669 -0.000000342 -0.000000843 12 6 -0.000002188 -0.000000556 -0.000001195 13 6 -0.000000653 -0.000000878 -0.000000769 14 6 -0.000000692 0.000000022 -0.000000224 15 6 -0.000000467 0.000000452 0.000000263 16 6 -0.000001267 0.000001410 0.000000212 17 6 -0.000001186 0.000001961 0.000000551 18 6 -0.000000441 0.000001808 0.000000803 19 6 0.000000339 0.000002146 0.000000779 20 6 0.000000248 0.000000371 0.000000484 21 6 -0.000000059 -0.000000210 0.000000093 22 6 -0.000000072 -0.000000071 -0.000000167 23 6 -0.000000481 -0.000000315 -0.000000457 24 6 0.000000464 -0.000000272 -0.000000201 25 6 0.000001112 -0.000000504 0.000000228 26 6 0.000000917 -0.000000575 -0.000000015 27 6 0.000001573 -0.000000800 0.000000248 28 6 0.000002463 -0.000000632 0.000000602 29 6 0.000002703 -0.000000406 0.000000703 30 6 0.000002024 -0.000000430 0.000000565 31 6 0.000003089 -0.000000608 0.000001112 32 1 -0.000001662 -0.000000207 -0.000000766 33 1 -0.000002555 -0.000000633 -0.000001344 34 1 -0.000001913 0.000001425 -0.000000026 35 1 -0.000000204 0.000002654 0.000001266 36 1 0.000000699 -0.000000260 0.000000158 37 1 -0.000000814 -0.000000367 -0.000000583 38 1 0.000000205 -0.000000613 -0.000000223 39 1 0.000001387 -0.000000771 0.000000179 40 1 0.000003359 -0.000000421 0.000001121 41 1 0.000002170 -0.000000310 0.000000722 42 1 0.000000008 -0.000001101 -0.000000556 43 1 -0.000000900 -0.000001360 -0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003702 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000067 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= -2.32D-11 DEPred=-3.45D-12 R= 6.72D+00 Trust test= 6.72D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20111 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.24284090D-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= 1.27355704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 -0.00000 0.00000 -0.00000 -0.00000 3.17010 R3 2.54888 -0.00000 0.00000 -0.00000 -0.00000 2.54888 R4 2.60193 0.00000 0.00000 0.00000 0.00000 2.60194 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66058 0.00000 0.00000 -0.00000 -0.00000 2.66058 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49019 -0.00000 0.00000 -0.00000 -0.00000 2.49019 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R12 2.71937 -0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53285 -0.00000 0.00000 -0.00000 -0.00000 2.53285 R14 2.51941 -0.00000 0.00000 -0.00000 -0.00000 2.51941 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92181 0.00000 0.00000 -0.00000 -0.00000 2.92181 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93995 -0.00000 0.00000 -0.00000 -0.00000 2.93995 R22 2.78205 -0.00000 0.00000 0.00000 0.00000 2.78205 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63042 0.00000 0.00000 0.00000 0.00000 2.63043 R28 2.61623 0.00000 0.00000 0.00000 0.00000 2.61624 R29 2.05230 -0.00000 0.00000 0.00000 0.00000 2.05230 R30 2.58098 0.00000 0.00000 0.00000 0.00000 2.58098 R31 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65186 -0.00000 0.00000 0.00000 0.00000 2.65186 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77337 -0.00000 0.00000 0.00000 0.00000 2.77337 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10702 -0.00000 0.00000 -0.00000 -0.00000 2.10702 A7 2.25356 0.00000 0.00000 -0.00000 -0.00000 2.25356 A8 1.95729 -0.00000 0.00000 0.00000 0.00000 1.95729 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95690 0.00000 0.00000 -0.00000 -0.00000 1.95690 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94972 0.00000 0.00000 0.00000 0.00000 1.94973 A26 1.85612 0.00000 0.00000 -0.00000 -0.00000 1.85612 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A28 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A29 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 A30 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 A31 2.13948 -0.00000 0.00000 0.00000 0.00000 2.13948 A32 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A33 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A34 2.08886 -0.00000 0.00000 0.00000 0.00000 2.08886 A35 2.13153 0.00000 0.00000 0.00000 0.00000 2.13153 A36 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A37 2.05566 -0.00000 0.00000 -0.00000 -0.00000 2.05566 A38 2.14082 -0.00000 0.00000 -0.00000 -0.00000 2.14082 A39 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05610 A40 2.03511 -0.00000 0.00000 -0.00000 -0.00000 2.03511 A41 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A42 2.16034 0.00000 0.00000 0.00000 0.00000 2.16035 A43 2.22632 -0.00000 0.00000 -0.00000 -0.00000 2.22632 A44 2.04279 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09472 A64 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D2 3.08078 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D4 3.13754 -0.00000 0.00000 0.00001 0.00001 3.13755 D5 -2.84920 0.00000 0.00000 0.00001 0.00001 -2.84920 D6 -0.76900 0.00000 0.00000 0.00001 0.00001 -0.76899 D7 1.31436 -0.00000 0.00000 0.00001 0.00001 1.31436 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D12 -0.01282 -0.00000 0.00000 -0.00000 -0.00000 -0.01282 D13 -3.04076 0.00000 0.00000 0.00000 0.00000 -3.04076 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12781 -0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D17 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D18 3.03160 -0.00000 0.00000 -0.00000 -0.00000 3.03160 D19 -0.11287 -0.00000 0.00000 -0.00000 -0.00000 -0.11287 D20 1.75915 -0.00000 0.00000 -0.00001 -0.00001 1.75915 D21 -0.34842 -0.00000 0.00000 -0.00001 -0.00001 -0.34843 D22 -2.44103 -0.00000 0.00000 -0.00001 -0.00001 -2.44104 D23 -1.24444 -0.00000 0.00000 -0.00000 -0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 -0.00000 -0.00000 2.93116 D25 0.83856 -0.00000 0.00000 -0.00000 -0.00000 0.83855 D26 0.00799 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0.00000 0.00000 1.01783 D45 0.10489 -0.00000 0.00000 -0.00001 -0.00001 0.10489 D46 -3.02667 -0.00000 0.00000 -0.00000 -0.00000 -3.02667 D47 -1.94531 -0.00000 0.00000 -0.00001 -0.00001 -1.94532 D48 1.20631 -0.00000 0.00000 -0.00001 -0.00001 1.20631 D49 2.24378 -0.00000 0.00000 -0.00001 -0.00001 2.24377 D50 -0.88778 -0.00000 0.00000 -0.00001 -0.00001 -0.88779 D51 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05219 0.00000 0.00000 -0.00000 -0.00000 3.05219 D55 0.04036 -0.00000 0.00000 0.00000 0.00000 0.04036 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D57 -3.01591 -0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 0.00000 0.00000 0.00000 0.07878 D59 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D60 -0.05235 0.00000 0.00000 -0.00000 -0.00000 -0.05235 D61 0.05309 -0.00000 0.00000 0.00000 0.00000 0.05310 D62 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D64 0.08400 -0.00000 0.00000 -0.00000 -0.00000 0.08400 D65 0.08767 0.00000 0.00000 0.00000 0.00000 0.08767 D66 -3.01006 -0.00000 0.00000 0.00000 0.00000 -3.01006 D67 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D68 3.05703 0.00000 0.00000 -0.00000 -0.00000 3.05703 D69 3.04899 0.00000 0.00000 -0.00000 -0.00000 3.04899 D70 -0.04438 -0.00000 0.00000 -0.00000 -0.00000 -0.04438 D71 0.08639 -0.00000 0.00000 0.00000 0.00000 0.08639 D72 -3.11472 -0.00000 0.00000 0.00001 0.00001 -3.11472 D73 -3.06510 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01698 -0.00000 0.00000 0.00000 0.00000 0.01698 D75 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00201 D76 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D77 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D78 -0.00115 -0.00000 0.00000 -0.00001 -0.00001 -0.00115 D79 -3.08785 -0.00000 0.00000 -0.00008 -0.00008 -3.08793 D80 0.05480 -0.00000 0.00000 -0.00007 -0.00007 0.05473 D81 0.06414 -0.00000 0.00000 -0.00008 -0.00008 0.06406 D82 -3.07639 -0.00000 0.00000 -0.00008 -0.00008 -3.07646 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13492 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.931041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233596 5.343781 7.762174 2 9 0 -0.194421 7.364122 1.412240 3 9 0 2.991334 10.101035 4.849268 4 8 0 2.755412 5.899211 5.089576 5 1 0 1.812214 5.708043 5.018235 6 7 0 4.877957 6.224341 1.533466 7 7 0 4.822012 8.232291 2.564644 8 7 0 4.703355 7.230579 3.463957 9 7 0 1.900435 7.716658 8.766761 10 7 0 -0.131187 9.169928 15.925969 11 6 0 4.927750 7.576526 1.427342 12 6 0 4.727066 6.045548 2.830282 13 6 0 4.437398 7.514131 4.849479 14 6 0 2.941747 7.292271 5.172582 15 6 0 2.057496 8.057047 4.146139 16 6 0 1.276719 7.346022 3.235951 17 6 0 0.554435 8.056548 2.294878 18 6 0 0.537327 9.448199 2.270995 19 6 0 1.343621 10.155223 3.146617 20 6 0 2.095420 9.442809 4.036933 21 6 0 2.587102 7.820920 6.500033 22 6 0 2.230963 7.104866 7.620930 23 6 0 1.795356 5.502575 9.373658 24 6 0 1.660200 6.847937 9.749144 25 6 0 1.278790 7.323853 11.084017 26 6 0 1.083336 6.438388 12.146879 27 6 0 0.720616 6.909103 13.394976 28 6 0 0.549301 8.281628 13.593524 29 6 0 0.744419 9.176118 12.536735 30 6 0 1.106563 8.695394 11.293547 31 6 0 0.173836 8.771807 14.881143 32 1 0 5.052048 8.090987 0.488995 33 1 0 4.635092 5.108520 3.351009 34 1 0 1.258584 6.267393 3.203883 35 1 0 -0.148999 9.934265 1.583856 36 1 0 2.595205 8.894973 6.619388 37 1 0 1.646586 4.628499 9.985835 38 1 0 1.216216 5.374975 12.012036 39 1 0 0.570952 6.221912 14.214339 40 1 0 0.611140 10.236060 12.695278 41 1 0 1.259042 9.376338 10.469693 42 1 0 4.715618 8.544827 5.032916 43 1 0 5.023348 6.850352 5.481697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092158 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779132 4.936626 4.215298 0.000000 5 H 2.799902 4.446614 4.551621 0.965017 0.000000 6 N 6.823844 5.200271 5.438993 4.154134 4.670007 7 N 6.485192 5.219804 3.473197 4.011157 4.631503 8 N 5.304186 5.311834 3.617958 2.865250 3.618369 9 N 2.598218 7.655174 4.714029 4.189963 4.253677 10 N 9.320898 14.625773 11.546012 11.681500 11.607761 11 C 7.236969 5.126596 4.672519 4.576505 5.108063 12 C 5.570766 5.288716 4.851396 3.002206 3.660247 13 C 4.248642 5.769823 2.963642 2.344076 3.190928 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524217 3.609083 2.354641 2.456302 2.517645 16 C 5.040960 2.343182 3.623920 2.777718 2.479166 17 C 6.330088 1.348810 4.079622 4.160377 3.809745 18 C 7.062339 2.369872 3.618818 5.045753 4.812633 19 C 6.726471 3.628207 2.370004 4.886910 4.847674 20 C 5.540627 4.056270 1.376885 3.755094 3.871903 21 C 2.802533 5.816457 2.843827 2.389704 2.694518 22 C 1.766743 6.670646 4.151783 2.852438 2.983368 23 C 1.677543 8.414793 6.560969 4.408218 4.360300 24 C 2.557209 8.556285 6.030203 4.879666 4.868671 25 C 3.983338 9.783417 7.036878 6.335877 6.299928 26 C 4.663357 10.849983 8.385140 7.272694 7.202933 27 C 6.038857 12.026233 9.400729 8.610455 8.532521 28 C 6.743325 12.238407 9.259362 9.102745 9.041784 29 C 6.300864 11.310134 8.062334 8.381073 8.348387 30 C 4.997410 10.055102 6.859805 7.001899 6.985825 31 C 8.165396 13.547270 10.504459 10.525736 10.456954 32 H 8.269822 5.376445 5.224827 5.589612 6.057141 33 H 5.028013 5.671928 5.465522 2.679740 3.332824 34 H 4.752023 2.554217 4.517359 2.435547 1.977688 35 H 8.057352 2.576267 4.533478 6.083366 5.788115 36 H 3.748025 6.102451 2.178263 3.367578 3.651478 37 H 2.408500 9.185830 7.625046 5.178567 5.086246 38 H 4.370052 10.876684 8.763101 7.110865 7.027048 39 H 6.720560 12.875720 10.421631 9.388147 9.293714 40 H 7.134583 11.670642 8.200209 9.014037 8.993470 41 H 4.953981 9.391433 5.925808 6.578388 6.593995 42 H 4.884259 6.213843 2.329950 3.293160 4.059226 43 H 3.905516 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017671 0.000000 10 N 15.521345 14.280698 13.506872 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204863 1.344026 6.784116 14.312979 13 C 3.585191 2.425727 1.439029 4.671435 12.095547 14 C 4.258234 3.349683 2.454887 3.765974 11.340363 15 C 4.259093 3.189731 2.854643 4.635805 12.033006 16 C 4.138302 3.715539 3.436153 5.578194 12.897495 17 C 4.757055 4.279704 4.388907 6.619102 13.693660 18 C 5.456948 4.463540 4.867935 6.859394 13.674160 19 C 5.526810 4.016910 4.465654 6.151639 12.901848 20 C 4.936435 3.326754 3.467504 5.038739 12.098819 21 C 5.697707 4.544374 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838279 1.340324 8.877945 23 C 8.455294 7.935658 6.809334 2.298158 7.752020 24 C 8.845349 7.970604 6.993624 1.333216 6.837681 25 C 10.265279 9.271429 8.354739 2.431134 5.370337 26 C 11.273398 10.441026 9.440616 3.704973 4.818495 27 C 12.587605 11.656258 10.704704 4.844015 3.498975 28 C 12.977469 11.827708 10.998590 5.044045 2.586975 29 C 12.119036 10.814812 10.088289 4.204652 3.500519 30 C 10.751219 9.498041 8.739855 2.823615 4.818354 31 C 14.379806 13.175461 12.379178 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319626 33 H 2.146509 3.226647 2.126159 6.603870 14.047849 34 H 3.986478 4.119159 3.586337 5.784285 13.122791 35 H 6.247909 5.345055 5.864302 7.791797 14.362477 36 H 6.181411 4.673197 4.143821 2.546044 9.701610 37 H 9.188635 8.839950 7.658299 3.329761 7.685717 38 H 11.132394 10.508056 9.416637 4.059980 5.615695 39 H 13.392343 12.562983 11.561353 5.803266 3.480441 40 H 12.604986 11.152412 10.535484 4.841788 3.482104 41 H 10.143361 8.746050 8.096166 2.462904 5.634384 42 H 4.202042 2.490254 2.046712 4.748971 11.939048 43 H 4.000194 3.234113 2.078038 4.614620 11.875710 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248745 3.198133 1.546153 0.000000 15 C 3.982601 3.592243 2.540350 1.555753 0.000000 16 C 4.080959 3.709541 3.552692 2.554554 1.394135 17 C 4.484298 4.662792 4.679487 3.816354 2.384609 18 C 4.846723 5.426302 5.059620 4.341483 2.786105 19 C 4.738309 5.332654 4.409826 3.854223 2.431256 20 C 4.279611 4.463512 3.140842 2.575030 1.390575 21 C 5.592008 4.604179 2.498408 1.472198 2.424264 22 C 6.771680 5.504815 3.566061 2.556314 3.607064 23 C 8.789602 7.190655 5.612036 4.708106 5.824174 24 C 8.969956 7.610528 5.671275 4.773333 5.745734 25 C 10.326187 9.035973 6.991601 6.140968 7.019837 26 C 11.444796 10.011497 8.103025 7.267986 8.220760 27 C 12.703137 11.331819 9.338418 8.525725 9.415201 28 C 12.949284 11.760151 9.600243 8.809931 9.569649 29 C 11.978212 10.948843 8.688739 7.912513 8.566130 30 C 10.639330 9.578965 7.349548 6.542390 7.238592 31 C 14.318979 13.167674 10.972420 10.203260 10.922426 32 H 1.077318 3.125869 4.441213 5.198779 4.726859 33 H 3.142801 1.075935 2.841031 3.309731 3.996254 34 H 4.281671 3.495591 3.790409 2.785532 2.174619 35 H 5.599715 6.360166 6.128326 5.423265 3.867540 36 H 5.842638 5.198209 2.903959 2.186777 2.666123 37 H 9.628328 7.918290 6.519023 5.651595 6.784235 38 H 11.430576 9.852936 8.139670 7.309693 8.353059 39 H 13.576596 12.120278 10.213709 9.408491 10.341479 40 H 12.356077 11.481262 9.143616 8.407650 8.940236 41 H 9.922845 9.026735 6.719863 5.935841 6.508870 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811418 2.398481 1.384452 0.000000 20 C 2.389217 2.707602 2.355042 1.365796 0.000000 21 C 3.549206 4.676599 4.973367 4.270903 2.989838 22 C 4.494082 5.664209 6.081234 5.487397 4.281282 23 C 6.429520 7.627043 8.221825 7.786350 6.640491 24 C 6.543456 7.632138 7.996556 7.391327 6.289048 25 C 7.848098 8.849322 9.095712 8.427525 7.403935 26 C 8.959120 9.998005 10.338771 9.741013 8.707588 27 C 10.183610 11.160484 11.411553 10.768207 9.791972 28 C 10.425153 11.300889 11.382473 10.643269 9.750244 29 C 9.494059 10.304618 10.271432 9.460021 8.610630 30 C 8.171573 9.038198 9.071780 8.280083 7.361720 31 C 11.783875 12.612316 12.633506 11.873557 11.033568 32 H 4.727986 4.846743 5.039867 5.007640 4.812165 33 H 4.037118 5.143738 6.065552 6.028663 5.070156 34 H 1.079258 2.126780 3.392347 3.889182 3.387851 35 H 3.385424 2.127485 1.086031 2.172317 3.361032 36 H 3.947822 4.854801 4.842463 3.900620 2.686817 37 H 7.285785 8.490885 9.163991 8.798373 7.666059 38 H 8.994907 10.102076 10.580166 10.072867 8.995695 39 H 11.058333 12.059839 12.371480 11.771254 10.783217 40 H 9.913333 10.626467 10.454274 9.577055 8.820390 41 H 7.513289 8.310590 8.230716 7.364866 6.487245 42 H 4.061064 5.005069 5.089441 4.185913 2.943432 43 H 4.396167 5.619778 6.097688 5.469475 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403302 0.000000 25 C 4.792877 3.598273 2.551318 1.467603 0.000000 26 C 6.004963 4.716510 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455525 5.537602 4.960286 3.745630 2.413882 30 C 5.092591 4.157183 3.788733 2.470788 1.398102 31 C 8.773315 7.727947 6.606784 5.678730 4.211372 32 H 6.502420 7.732751 9.810360 9.939827 11.272997 33 H 4.633328 5.291262 6.670209 7.267164 8.716185 34 H 3.878532 4.599693 6.240128 6.583218 7.950662 35 H 6.010098 7.079264 9.170683 8.914626 9.955195 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819434 3.473711 1.077452 2.232065 2.933635 38 H 6.184186 4.827427 2.704204 2.736315 2.159458 39 H 8.132171 6.856260 5.044681 4.638571 3.393261 40 H 6.936742 6.178771 5.902661 4.610815 3.394535 41 H 4.465564 3.770897 4.061399 2.659498 2.142540 42 H 2.684596 3.865852 6.051882 5.870078 7.065295 43 H 2.813237 3.526827 5.232954 5.433403 6.755140 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413045 2.784922 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425298 13.664644 13.857841 12.840607 11.518268 33 H 9.578667 10.929157 11.474816 10.773126 9.402132 34 H 8.946347 10.225437 10.606831 9.789135 8.447542 35 H 11.194520 12.223354 12.142939 11.015377 9.868604 36 H 6.234879 7.305227 7.293866 6.206403 4.909546 37 H 2.874555 4.204856 5.250220 5.291676 4.305969 38 H 1.080133 2.124073 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260692 9.410615 9.524258 8.513298 7.227963 43 H 7.753584 9.007604 9.373761 8.572746 7.247274 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894435 4.154526 0.000000 34 H 11.991963 5.008641 3.572876 0.000000 35 H 13.351906 5.625592 7.021266 4.248733 0.000000 36 H 8.610156 6.653134 5.401914 4.511808 5.828153 37 H 6.580276 10.666581 7.292633 6.987946 10.097947 38 H 4.566924 12.444710 9.315208 8.853347 11.462891 39 H 2.665387 14.558802 11.651988 11.032001 13.184423 40 H 2.667073 13.164967 11.392946 10.308059 11.141481 41 H 4.583015 10.754224 8.960337 7.903007 9.013987 42 H 10.847437 4.578905 3.826682 4.525832 6.122994 43 H 10.749853 5.144615 2.779307 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585791 2.201803 0.000000 39 H 8.302176 4.645019 2.446182 0.000000 40 H 6.530809 6.313317 4.946017 4.292149 0.000000 41 H 4.103887 4.788140 4.288538 4.944314 2.472272 42 H 2.671264 7.020540 8.426262 10.337926 8.855439 43 H 3.372046 6.051976 7.701709 9.822312 9.108587 41 42 43 41 H 0.000000 42 H 6.495989 0.000000 43 H 6.740230 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355783 0.0584257 0.0556270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0830357169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0478439512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108671.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2333 1815. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80603740 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 -0.000001074 -0.000000210 -0.000000699 2 9 -0.000001822 0.000002706 0.000000626 3 9 0.000000651 -0.000000224 0.000000131 4 8 -0.000001486 0.000000020 -0.000000599 5 1 -0.000001737 0.000000688 -0.000000292 6 7 -0.000002442 -0.000000276 -0.000001211 7 7 -0.000000870 -0.000000518 -0.000000669 8 7 -0.000001341 -0.000000779 -0.000000964 9 7 0.000000660 -0.000000133 0.000000084 10 7 0.000003710 -0.000000748 0.000001086 11 6 -0.000001715 -0.000000383 -0.000000855 12 6 -0.000002120 -0.000000587 -0.000001012 13 6 -0.000000695 -0.000000861 -0.000000608 14 6 -0.000000787 -0.000000125 -0.000000281 15 6 -0.000000642 0.000001007 -0.000000007 16 6 -0.000001266 0.000001400 0.000000204 17 6 -0.000001096 0.000002128 0.000000664 18 6 -0.000000221 0.000002218 0.000001001 19 6 0.000000458 0.000000764 0.000000964 20 6 0.000000396 0.000001074 0.000000584 21 6 0.000000108 -0.000000125 -0.000000334 22 6 -0.000000053 -0.000000332 -0.000000075 23 6 -0.000000497 -0.000000404 -0.000000309 24 6 0.000000358 -0.000000452 0.000000200 25 6 0.000001122 -0.000000391 0.000000168 26 6 0.000000903 -0.000000575 0.000000121 27 6 0.000001583 -0.000000582 0.000000291 28 6 0.000002479 -0.000000628 0.000000615 29 6 0.000002635 -0.000000531 0.000000883 30 6 0.000001974 -0.000000430 0.000000596 31 6 0.000003131 -0.000000722 0.000000802 32 1 -0.000001651 -0.000000220 -0.000000762 33 1 -0.000002597 -0.000000654 -0.000001338 34 1 -0.000001940 0.000001401 -0.000000057 35 1 -0.000000246 0.000002663 0.000001245 36 1 0.000000683 -0.000000112 0.000000203 37 1 -0.000000862 -0.000000464 -0.000000500 38 1 0.000000263 -0.000000667 -0.000000240 39 1 0.000001429 -0.000000772 0.000000166 40 1 0.000003333 -0.000000444 0.000001092 41 1 0.000002137 -0.000000282 0.000000680 42 1 -0.000000012 -0.000001051 -0.000000552 43 1 -0.000000838 -0.000001387 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003710 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000067 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= 2.27D-11 DEPred=-1.93D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00127 0.00353 0.00517 0.00622 0.00963 Eigenvalues --- 0.01180 0.01335 0.01534 0.01631 0.01844 Eigenvalues --- 0.01878 0.01910 0.02017 0.02109 0.02120 Eigenvalues --- 0.02136 0.02155 0.02184 0.02190 0.02226 Eigenvalues --- 0.02229 0.02236 0.02254 0.02260 0.02302 Eigenvalues --- 0.02386 0.02477 0.02483 0.02506 0.02723 Eigenvalues --- 0.02750 0.03766 0.04760 0.05348 0.05530 Eigenvalues --- 0.05706 0.06459 0.06565 0.07336 0.07419 Eigenvalues --- 0.07973 0.08386 0.09152 0.11947 0.12795 Eigenvalues --- 0.14233 0.15828 0.15885 0.15962 0.15996 Eigenvalues --- 0.16005 0.16009 0.16023 0.16083 0.16130 Eigenvalues --- 0.16154 0.16814 0.20112 0.21419 0.22099 Eigenvalues --- 0.22943 0.23025 0.23275 0.23720 0.23851 Eigenvalues --- 0.24041 0.24438 0.24800 0.24939 0.25005 Eigenvalues --- 0.25258 0.25761 0.25896 0.26241 0.26905 Eigenvalues --- 0.28652 0.29809 0.33054 0.34160 0.34770 Eigenvalues --- 0.34943 0.35437 0.35550 0.35787 0.35869 Eigenvalues --- 0.35893 0.35942 0.35972 0.36157 0.36357 Eigenvalues --- 0.36474 0.36584 0.37026 0.38226 0.41015 Eigenvalues --- 0.41228 0.41555 0.42709 0.42933 0.43136 Eigenvalues --- 0.43836 0.44954 0.45976 0.46343 0.46408 Eigenvalues --- 0.46785 0.47314 0.47552 0.47834 0.50073 Eigenvalues --- 0.50584 0.52266 0.52582 0.52718 0.53507 Eigenvalues --- 0.53971 0.55032 0.55097 0.57094 0.58111 Eigenvalues --- 0.61025 0.67069 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.98523079D-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: 0.45078 0.54922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 0.00000 -0.00000 -0.00000 3.33866 R2 3.17010 0.00000 0.00000 -0.00000 0.00000 3.17010 R3 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R4 2.60194 -0.00000 -0.00000 -0.00000 -0.00000 2.60193 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49019 0.00000 0.00000 0.00000 0.00000 2.49019 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71937 R13 2.53285 0.00000 0.00000 -0.00000 0.00000 2.53285 R14 2.51941 0.00000 0.00000 -0.00000 0.00000 2.51941 R15 2.19013 0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92181 -0.00000 0.00000 0.00000 0.00000 2.92181 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93995 0.00000 0.00000 -0.00000 0.00000 2.93995 R22 2.78205 -0.00000 -0.00000 -0.00000 -0.00000 2.78205 R23 2.63453 0.00000 -0.00000 0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 -0.00000 0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 -0.00000 0.00000 0.00000 2.03950 R27 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R28 2.61624 -0.00000 -0.00000 0.00000 -0.00000 2.61624 R29 2.05230 0.00000 -0.00000 0.00000 0.00000 2.05230 R30 2.58098 -0.00000 -0.00000 0.00000 -0.00000 2.58098 R31 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R32 2.04222 0.00000 0.00000 -0.00000 0.00000 2.04222 R33 2.65186 0.00000 -0.00000 0.00000 -0.00000 2.65186 R34 2.03609 0.00000 0.00000 -0.00000 0.00000 2.03609 R35 2.77337 -0.00000 -0.00000 -0.00000 -0.00000 2.77337 R36 2.64016 0.00000 0.00000 -0.00000 0.00000 2.64016 R37 2.64203 -0.00000 -0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 -0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 -0.00000 0.00000 2.04116 R40 2.64061 -0.00000 -0.00000 0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 -0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 -0.00000 0.00000 -0.00000 2.64223 R43 2.69855 -0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 -0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 0.00000 1.55285 A2 1.90681 -0.00000 -0.00000 -0.00000 -0.00000 1.90681 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 -0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10702 0.00000 0.00000 -0.00000 0.00000 2.10702 A7 2.25356 -0.00000 0.00000 -0.00000 0.00000 2.25356 A8 1.95729 0.00000 -0.00000 0.00000 -0.00000 1.95729 A9 2.01039 -0.00000 -0.00000 0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 -0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A16 1.87870 -0.00000 -0.00000 -0.00000 -0.00000 1.87870 A17 1.91744 -0.00000 0.00000 -0.00000 0.00000 1.91744 A18 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83142 0.00000 -0.00000 0.00000 -0.00000 1.83142 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A24 1.91920 -0.00000 -0.00000 -0.00000 -0.00000 1.91920 A25 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A26 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A27 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A29 2.06264 0.00000 0.00000 -0.00000 0.00000 2.06264 A30 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 A31 2.13948 0.00000 -0.00000 0.00000 -0.00000 2.13948 A32 2.07662 0.00000 0.00000 -0.00000 0.00000 2.07662 A33 2.06185 0.00000 0.00000 -0.00000 0.00000 2.06185 A34 2.08886 0.00000 -0.00000 -0.00000 -0.00000 2.08886 A35 2.13153 -0.00000 -0.00000 0.00000 0.00000 2.13153 A36 2.08583 -0.00000 -0.00000 0.00000 -0.00000 2.08583 A37 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A38 2.14082 0.00000 0.00000 -0.00000 0.00000 2.14082 A39 2.05610 0.00000 0.00000 -0.00000 0.00000 2.05610 A40 2.03511 -0.00000 0.00000 -0.00000 0.00000 2.03511 A41 2.08679 0.00000 0.00000 -0.00000 0.00000 2.08679 A42 2.16035 -0.00000 -0.00000 0.00000 -0.00000 2.16034 A43 2.22632 0.00000 0.00000 -0.00000 0.00000 2.22632 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01404 -0.00000 -0.00000 -0.00000 -0.00000 2.01404 A46 1.96818 -0.00000 0.00000 0.00000 0.00000 1.96818 A47 2.19329 -0.00000 -0.00000 0.00000 -0.00000 2.19329 A48 2.12038 0.00000 -0.00000 -0.00000 -0.00000 2.12038 A49 1.95298 -0.00000 -0.00000 0.00000 -0.00000 1.95298 A50 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A51 2.22992 0.00000 -0.00000 -0.00000 -0.00000 2.22992 A52 1.99345 -0.00000 0.00000 -0.00000 0.00000 1.99345 A53 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A54 2.18866 0.00000 -0.00000 -0.00000 -0.00000 2.18866 A55 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A58 2.10339 -0.00000 -0.00000 0.00000 -0.00000 2.10339 A59 2.10806 -0.00000 -0.00000 0.00000 -0.00000 2.10806 A60 2.07173 0.00000 0.00000 -0.00000 0.00000 2.07173 A61 2.08855 -0.00000 -0.00000 -0.00000 -0.00000 2.08855 A62 2.09992 -0.00000 -0.00000 0.00000 0.00000 2.09992 A63 2.09472 0.00000 0.00000 -0.00000 0.00000 2.09472 A64 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09278 -0.00000 -0.00000 -0.00000 -0.00000 2.09278 A67 2.08773 0.00000 -0.00000 -0.00000 -0.00000 2.08773 A68 2.09404 -0.00000 0.00000 -0.00000 0.00000 2.09404 A69 2.10142 -0.00000 -0.00000 0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 -0.00000 0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09940 -0.00000 0.00000 -0.00000 0.00000 2.09940 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00577 -0.00000 -0.00000 -0.00000 -0.00000 -0.00577 D2 3.08079 -0.00000 -0.00000 0.00000 -0.00000 3.08079 D3 0.00207 0.00000 -0.00000 0.00000 -0.00000 0.00207 D4 3.13755 0.00000 -0.00000 -0.00000 -0.00000 3.13755 D5 -2.84920 -0.00000 -0.00000 -0.00000 -0.00000 -2.84920 D6 -0.76899 -0.00000 -0.00000 -0.00000 -0.00001 -0.76900 D7 1.31436 0.00000 -0.00000 -0.00000 -0.00000 1.31436 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13681 -0.00000 -0.00000 -0.00000 -0.00000 3.13681 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01282 D13 -3.04076 -0.00000 -0.00000 -0.00000 -0.00000 -3.04076 D14 0.00595 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D15 -3.12781 0.00000 -0.00000 -0.00000 -0.00000 -3.12781 D16 0.01600 -0.00000 -0.00000 -0.00000 -0.00000 0.01600 D17 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D18 3.03160 0.00000 0.00000 0.00000 0.00000 3.03160 D19 -0.11287 0.00000 0.00000 0.00000 0.00000 -0.11287 D20 1.75915 0.00000 0.00000 0.00000 0.00000 1.75915 D21 -0.34843 0.00000 0.00000 0.00000 0.00000 -0.34843 D22 -2.44104 0.00000 0.00000 0.00000 0.00000 -2.44103 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24444 D24 2.93116 -0.00000 0.00000 0.00000 0.00000 2.93116 D25 0.83855 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 -0.00000 0.00000 0.00799 D27 -3.08117 0.00000 0.00000 -0.00000 0.00000 -3.08117 D28 -0.00649 -0.00000 -0.00000 0.00000 -0.00000 -0.00649 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21166 0.00000 -0.00000 0.00000 -0.00000 1.21166 D31 -0.89058 -0.00000 -0.00000 0.00000 -0.00000 -0.89058 D32 -2.94721 -0.00000 -0.00000 -0.00000 -0.00000 -2.94721 D33 -2.99351 0.00000 -0.00000 -0.00000 -0.00000 -2.99351 D34 1.18744 -0.00000 -0.00000 -0.00000 -0.00000 1.18744 D35 -0.86919 0.00000 -0.00000 -0.00000 -0.00000 -0.86919 D36 -0.88896 0.00000 -0.00000 -0.00000 -0.00000 -0.88896 D37 -2.99120 -0.00000 -0.00000 -0.00000 -0.00000 -2.99120 D38 1.23536 0.00000 -0.00000 -0.00000 -0.00000 1.23536 D39 -0.06871 0.00000 -0.00000 0.00000 -0.00000 -0.06871 D40 -3.12354 0.00000 -0.00000 -0.00000 -0.00000 -3.12354 D41 1.95888 0.00000 -0.00000 0.00000 -0.00000 1.95888 D42 -1.09595 0.00000 -0.00000 -0.00000 -0.00000 -1.09595 D43 -2.21052 -0.00000 -0.00000 -0.00000 -0.00000 -2.21052 D44 1.01783 -0.00000 -0.00000 -0.00000 -0.00000 1.01783 D45 0.10489 0.00000 0.00000 0.00000 0.00000 0.10489 D46 -3.02667 0.00000 0.00000 0.00000 0.00000 -3.02667 D47 -1.94532 0.00000 0.00001 0.00000 0.00001 -1.94531 D48 1.20631 0.00000 0.00000 0.00000 0.00000 1.20631 D49 2.24377 0.00000 0.00001 0.00000 0.00001 2.24377 D50 -0.88779 0.00000 0.00000 0.00000 0.00000 -0.88778 D51 -3.08646 0.00000 0.00000 -0.00000 -0.00000 -3.08646 D52 -0.00572 0.00000 0.00000 -0.00000 0.00000 -0.00572 D53 -0.02855 -0.00000 -0.00000 -0.00000 -0.00000 -0.02855 D54 3.05219 -0.00000 0.00000 0.00000 0.00000 3.05219 D55 0.04036 0.00000 -0.00000 0.00000 -0.00000 0.04036 D56 3.13504 -0.00000 -0.00000 0.00000 -0.00000 3.13504 D57 -3.01591 0.00000 0.00000 -0.00000 -0.00000 -3.01591 D58 0.07878 0.00000 -0.00000 0.00000 0.00000 0.07878 D59 3.13608 -0.00000 -0.00000 -0.00000 -0.00000 3.13608 D60 -0.05235 0.00000 0.00000 0.00000 0.00000 -0.05235 D61 0.05310 -0.00000 -0.00000 -0.00000 -0.00000 0.05310 D62 -3.13533 0.00000 -0.00000 -0.00000 -0.00000 -3.13533 D63 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08400 0.00000 0.00000 0.00000 0.00000 0.08400 D65 0.08767 -0.00000 -0.00000 -0.00000 -0.00000 0.08767 D66 -3.01006 -0.00000 -0.00000 -0.00000 -0.00000 -3.01006 D67 -0.03847 -0.00000 -0.00000 0.00000 -0.00000 -0.03847 D68 3.05703 -0.00000 0.00000 0.00000 0.00000 3.05703 D69 3.04899 -0.00000 0.00000 0.00000 0.00000 3.04899 D70 -0.04438 0.00000 0.00000 -0.00000 0.00000 -0.04438 D71 0.08639 0.00000 -0.00000 -0.00000 -0.00000 0.08639 D72 -3.11472 -0.00000 -0.00000 -0.00000 -0.00000 -3.11472 D73 -3.06510 0.00000 -0.00000 -0.00000 -0.00000 -3.06510 D74 0.01698 0.00000 -0.00000 -0.00000 -0.00000 0.01698 D75 0.00201 -0.00000 0.00000 -0.00000 0.00000 0.00202 D76 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D77 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13290 D78 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D79 -3.08793 0.00000 0.00004 -0.00000 0.00004 -3.08789 D80 0.05473 0.00000 0.00004 -0.00000 0.00004 0.05477 D81 0.06406 0.00000 0.00004 -0.00000 0.00004 0.06411 D82 -3.07646 0.00000 0.00004 -0.00000 0.00004 -3.07642 D83 -3.13843 -0.00000 -0.00000 0.00000 -0.00000 -3.13843 D84 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 -0.00000 0.00000 -3.13492 D87 3.13860 -0.00000 0.00000 -0.00000 0.00000 3.13860 D88 -0.00156 0.00000 0.00000 -0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 -0.00000 0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13935 -0.00000 -0.00000 0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.960702D-11 Optimization stopped. -- Number of steps exceeded, NStep= 236 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7667 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6775 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3488 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3769 -DE/DX = 0.0 ! ! R5 R(4,5) 0.965 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4079 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3573 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3178 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3171 -DE/DX = 0.0 ! ! R11 R(8,12) 1.344 -DE/DX = 0.0 ! ! R12 R(8,13) 1.439 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3403 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3332 -DE/DX = 0.0 ! ! R15 R(10,31) 1.159 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0773 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5462 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0832 -DE/DX = 0.0 ! ! R20 R(13,43) 1.088 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5558 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4722 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3941 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3906 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3828 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0793 -DE/DX = 0.0 ! ! R27 R(17,18) 1.392 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3845 -DE/DX = 0.0 ! ! R29 R(18,35) 1.086 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3658 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3769 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0807 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4033 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0775 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4676 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3971 -DE/DX = 0.0 ! ! R37 R(25,30) 1.3981 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3823 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0801 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3974 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0798 -DE/DX = 0.0 ! ! R42 R(28,29) 1.3982 -DE/DX = 0.0 ! ! R43 R(28,31) 1.428 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3812 -DE/DX = 0.0 ! ! R45 R(29,40) 1.08 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0797 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9717 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2519 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4931 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2763 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7705 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.7235 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1195 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1444 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.187 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2361 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5752 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2658 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1741 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5599 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.5919 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6417 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8612 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4627 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.1802 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.108 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9326 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8557 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1218 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.962 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.711 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.3477 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8908 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.7484 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.1804 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.3451 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5832 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9817 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1355 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6826 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1279 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.5093 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.7805 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6598 -DE/DX = 0.0 ! ! A39 A(18,19,20) 117.8061 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.6035 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.564 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.7786 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.559 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.043 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3957 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7687 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6661 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.489 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8975 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3365 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7649 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.2161 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3805 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.401 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5194 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1074 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3731 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5152 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.783 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7013 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6649 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3163 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0187 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2565 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8358 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9077 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6181 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9794 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4025 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.572 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1411 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2868 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.017 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9808 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3305 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.516 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1185 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7681 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -163.2472 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.0602 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.3073 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1836 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7261 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.65 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5245 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7344 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -174.2226 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3406 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2103 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9167 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2482 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.6979 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.4671 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.792 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.9634 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.8609 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.3014 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 167.9433 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.0457 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.4578 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.538 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.3719 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8392 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.4231 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.0262 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.8625 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5154 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.0353 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.801 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.9338 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.3831 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.7806 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.9368 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.9659 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 112.2356 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.7936 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.6536 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3173 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.0098 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.4153 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.4583 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.1166 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.5588 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.8663 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.8409 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.3274 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.636 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.8775 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.3123 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.6247 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.7987 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.5137 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6839 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.9992 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0421 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.641 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.7004 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.8127 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.0231 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.4638 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.204 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.1548 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.6945 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.5427 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.9497 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.4604 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6171 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9728 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1155 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5517 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.502 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0658 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.923 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.138 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.673 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.266 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8187 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4435 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1201 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6176 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8287 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0896 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1116 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9701 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0373 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9639 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7058 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2208 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0552 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9617 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8715 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1115 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0636 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9783 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9533 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0048 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0205 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9378 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9374 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0201 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233596 5.343781 7.762174 2 9 0 -0.194421 7.364122 1.412240 3 9 0 2.991334 10.101035 4.849268 4 8 0 2.755412 5.899211 5.089576 5 1 0 1.812214 5.708043 5.018235 6 7 0 4.877957 6.224341 1.533466 7 7 0 4.822012 8.232291 2.564644 8 7 0 4.703355 7.230579 3.463957 9 7 0 1.900435 7.716658 8.766761 10 7 0 -0.131187 9.169928 15.925969 11 6 0 4.927750 7.576526 1.427342 12 6 0 4.727066 6.045548 2.830282 13 6 0 4.437398 7.514131 4.849479 14 6 0 2.941747 7.292271 5.172582 15 6 0 2.057496 8.057047 4.146139 16 6 0 1.276719 7.346022 3.235951 17 6 0 0.554435 8.056548 2.294878 18 6 0 0.537327 9.448199 2.270995 19 6 0 1.343621 10.155223 3.146617 20 6 0 2.095420 9.442809 4.036933 21 6 0 2.587102 7.820920 6.500033 22 6 0 2.230963 7.104866 7.620930 23 6 0 1.795356 5.502575 9.373658 24 6 0 1.660200 6.847937 9.749144 25 6 0 1.278790 7.323853 11.084017 26 6 0 1.083336 6.438388 12.146879 27 6 0 0.720616 6.909103 13.394976 28 6 0 0.549301 8.281628 13.593524 29 6 0 0.744419 9.176118 12.536735 30 6 0 1.106563 8.695394 11.293547 31 6 0 0.173836 8.771807 14.881143 32 1 0 5.052048 8.090987 0.488995 33 1 0 4.635092 5.108520 3.351009 34 1 0 1.258584 6.267393 3.203883 35 1 0 -0.148999 9.934265 1.583856 36 1 0 2.595205 8.894973 6.619388 37 1 0 1.646586 4.628499 9.985835 38 1 0 1.216216 5.374975 12.012036 39 1 0 0.570952 6.221912 14.214339 40 1 0 0.611140 10.236060 12.695278 41 1 0 1.259042 9.376338 10.469693 42 1 0 4.715618 8.544827 5.032916 43 1 0 5.023348 6.850352 5.481697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092158 0.000000 3 F 5.629446 5.427052 0.000000 4 O 2.779132 4.936626 4.215298 0.000000 5 H 2.799902 4.446614 4.551621 0.965017 0.000000 6 N 6.823844 5.200271 5.438993 4.154134 4.670007 7 N 6.485192 5.219804 3.473197 4.011157 4.631503 8 N 5.304186 5.311834 3.617958 2.865250 3.618369 9 N 2.598218 7.655174 4.714029 4.189963 4.253677 10 N 9.320898 14.625773 11.546012 11.681500 11.607761 11 C 7.236969 5.126596 4.672519 4.576505 5.108063 12 C 5.570766 5.288716 4.851396 3.002206 3.660247 13 C 4.248642 5.769823 2.963642 2.344076 3.190928 14 C 3.317240 4.897028 2.827746 1.407916 1.951781 15 C 4.524217 3.609083 2.354641 2.456302 2.517645 16 C 5.040960 2.343182 3.623920 2.777718 2.479166 17 C 6.330088 1.348810 4.079622 4.160377 3.809745 18 C 7.062339 2.369872 3.618818 5.045753 4.812633 19 C 6.726471 3.628207 2.370004 4.886910 4.847674 20 C 5.540627 4.056270 1.376885 3.755094 3.871903 21 C 2.802533 5.816457 2.843827 2.389704 2.694518 22 C 1.766743 6.670646 4.151783 2.852438 2.983368 23 C 1.677543 8.414793 6.560969 4.408218 4.360300 24 C 2.557209 8.556285 6.030203 4.879666 4.868671 25 C 3.983338 9.783417 7.036878 6.335877 6.299928 26 C 4.663357 10.849983 8.385140 7.272694 7.202933 27 C 6.038857 12.026233 9.400729 8.610455 8.532521 28 C 6.743325 12.238407 9.259362 9.102745 9.041784 29 C 6.300864 11.310134 8.062334 8.381073 8.348387 30 C 4.997410 10.055102 6.859805 7.001899 6.985825 31 C 8.165396 13.547270 10.504459 10.525736 10.456954 32 H 8.269822 5.376445 5.224827 5.589612 6.057141 33 H 5.028013 5.671928 5.465522 2.679740 3.332824 34 H 4.752023 2.554217 4.517359 2.435547 1.977688 35 H 8.057352 2.576267 4.533478 6.083366 5.788115 36 H 3.748025 6.102451 2.178263 3.367578 3.651478 37 H 2.408500 9.185830 7.625046 5.178567 5.086246 38 H 4.370052 10.876684 8.763101 7.110865 7.027048 39 H 6.720560 12.875720 10.421631 9.388147 9.293714 40 H 7.134583 11.670642 8.200209 9.014037 8.993470 41 H 4.953981 9.391433 5.925808 6.578388 6.593995 42 H 4.884259 6.213843 2.329950 3.293160 4.059226 43 H 3.905516 6.636983 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183987 1.351396 0.000000 9 N 7.963241 6.875155 6.017671 0.000000 10 N 15.521345 14.280698 13.506872 7.582462 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438327 12 C 1.317751 2.204863 1.344026 6.784116 14.312979 13 C 3.585191 2.425727 1.439029 4.671435 12.095547 14 C 4.258234 3.349683 2.454887 3.765974 11.340363 15 C 4.259093 3.189731 2.854643 4.635805 12.033006 16 C 4.138302 3.715539 3.436153 5.578194 12.897495 17 C 4.757055 4.279704 4.388907 6.619102 13.693660 18 C 5.456948 4.463540 4.867935 6.859394 13.674160 19 C 5.526810 4.016910 4.465654 6.151639 12.901848 20 C 4.936435 3.326754 3.467504 5.038739 12.098819 21 C 5.697707 4.544374 3.747637 2.370747 9.902383 22 C 6.696202 5.792292 4.838279 1.340324 8.877945 23 C 8.455294 7.935658 6.809334 2.298158 7.752020 24 C 8.845349 7.970604 6.993624 1.333216 6.837681 25 C 10.265279 9.271429 8.354739 2.431134 5.370337 26 C 11.273398 10.441026 9.440616 3.704973 4.818495 27 C 12.587605 11.656258 10.704704 4.844015 3.498975 28 C 12.977469 11.827708 10.998590 5.044045 2.586975 29 C 12.119036 10.814812 10.088289 4.204652 3.500519 30 C 10.751219 9.498041 8.739855 2.823615 4.818354 31 C 14.379806 13.175461 12.379178 6.440508 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319626 33 H 2.146509 3.226647 2.126159 6.603870 14.047849 34 H 3.986478 4.119159 3.586337 5.784285 13.122791 35 H 6.247909 5.345055 5.864302 7.791797 14.362477 36 H 6.181411 4.673197 4.143821 2.546044 9.701610 37 H 9.188635 8.839950 7.658299 3.329761 7.685717 38 H 11.132394 10.508056 9.416637 4.059980 5.615695 39 H 13.392343 12.562983 11.561353 5.803266 3.480441 40 H 12.604986 11.152412 10.535484 4.841788 3.482104 41 H 10.143361 8.746050 8.096166 2.462904 5.634384 42 H 4.202042 2.490254 2.046712 4.748971 11.939048 43 H 4.000194 3.234113 2.078038 4.614620 11.875710 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248745 3.198133 1.546153 0.000000 15 C 3.982601 3.592243 2.540350 1.555753 0.000000 16 C 4.080959 3.709541 3.552692 2.554554 1.394135 17 C 4.484298 4.662792 4.679487 3.816354 2.384609 18 C 4.846723 5.426302 5.059620 4.341483 2.786105 19 C 4.738309 5.332654 4.409826 3.854223 2.431256 20 C 4.279611 4.463512 3.140842 2.575030 1.390575 21 C 5.592008 4.604179 2.498408 1.472198 2.424264 22 C 6.771680 5.504815 3.566061 2.556314 3.607064 23 C 8.789602 7.190655 5.612036 4.708106 5.824174 24 C 8.969956 7.610528 5.671275 4.773333 5.745734 25 C 10.326187 9.035973 6.991601 6.140968 7.019837 26 C 11.444796 10.011497 8.103025 7.267986 8.220760 27 C 12.703137 11.331819 9.338418 8.525725 9.415201 28 C 12.949284 11.760151 9.600243 8.809931 9.569649 29 C 11.978212 10.948843 8.688739 7.912513 8.566130 30 C 10.639330 9.578965 7.349548 6.542390 7.238592 31 C 14.318979 13.167674 10.972420 10.203260 10.922426 32 H 1.077318 3.125869 4.441213 5.198779 4.726859 33 H 3.142801 1.075935 2.841031 3.309731 3.996254 34 H 4.281671 3.495591 3.790409 2.785532 2.174619 35 H 5.599715 6.360166 6.128326 5.423265 3.867540 36 H 5.842638 5.198209 2.903959 2.186777 2.666123 37 H 9.628328 7.918290 6.519023 5.651595 6.784235 38 H 11.430576 9.852936 8.139670 7.309693 8.353059 39 H 13.576596 12.120278 10.213709 9.408491 10.341479 40 H 12.356077 11.481262 9.143616 8.407650 8.940236 41 H 9.922845 9.026735 6.719863 5.935841 6.508870 42 H 3.739354 3.331384 1.083231 2.176010 2.844278 43 H 4.119983 2.786663 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811418 2.398481 1.384452 0.000000 20 C 2.389217 2.707602 2.355042 1.365796 0.000000 21 C 3.549206 4.676599 4.973367 4.270903 2.989838 22 C 4.494082 5.664209 6.081234 5.487397 4.281282 23 C 6.429520 7.627043 8.221825 7.786350 6.640491 24 C 6.543456 7.632138 7.996556 7.391327 6.289048 25 C 7.848098 8.849322 9.095712 8.427525 7.403935 26 C 8.959120 9.998005 10.338771 9.741013 8.707588 27 C 10.183610 11.160484 11.411553 10.768207 9.791972 28 C 10.425153 11.300889 11.382473 10.643269 9.750244 29 C 9.494059 10.304618 10.271432 9.460021 8.610630 30 C 8.171573 9.038198 9.071780 8.280083 7.361720 31 C 11.783875 12.612316 12.633506 11.873557 11.033568 32 H 4.727986 4.846743 5.039867 5.007640 4.812165 33 H 4.037118 5.143738 6.065552 6.028663 5.070156 34 H 1.079258 2.126780 3.392347 3.889182 3.387851 35 H 3.385424 2.127485 1.086031 2.172317 3.361032 36 H 3.947822 4.854801 4.842463 3.900620 2.686817 37 H 7.285785 8.490885 9.163991 8.798373 7.666059 38 H 8.994907 10.102076 10.580166 10.072867 8.995695 39 H 11.058333 12.059839 12.371480 11.771254 10.783217 40 H 9.913333 10.626467 10.454274 9.577055 8.820390 41 H 7.513289 8.310590 8.230716 7.364866 6.487245 42 H 4.061064 5.005069 5.089441 4.185913 2.943432 43 H 4.396167 5.619778 6.097688 5.469475 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414363 0.000000 24 C 3.516044 2.218350 1.403302 0.000000 25 C 4.792877 3.598273 2.551318 1.467603 0.000000 26 C 6.004963 4.716510 3.012221 2.499928 1.397113 27 C 7.201070 5.971522 4.393675 3.765455 2.413318 28 C 7.394762 6.315429 5.204138 4.250744 2.783363 29 C 6.455525 5.537602 4.960286 3.745630 2.413882 30 C 5.092591 4.157183 3.788733 2.470788 1.398102 31 C 8.773315 7.727947 6.606784 5.678730 4.211372 32 H 6.502420 7.732751 9.810360 9.939827 11.272997 33 H 4.633328 5.291262 6.670209 7.267164 8.716185 34 H 3.878532 4.599693 6.240128 6.583218 7.950662 35 H 6.010098 7.079264 9.170683 8.914626 9.955195 36 H 1.080695 2.083324 4.442311 3.854861 4.912665 37 H 4.819434 3.473711 1.077452 2.232065 2.933635 38 H 6.184186 4.827427 2.704204 2.736315 2.159458 39 H 8.132171 6.856260 5.044681 4.638571 3.393261 40 H 6.936742 6.178771 5.902661 4.610815 3.394535 41 H 4.465564 3.770897 4.061399 2.659498 2.142540 42 H 2.684596 3.865852 6.051882 5.870078 7.065295 43 H 2.813237 3.526827 5.232954 5.433403 6.755140 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403228 1.397353 0.000000 29 C 2.786040 2.424150 1.398209 0.000000 30 C 2.413045 2.784922 2.402423 1.381217 0.000000 31 C 3.707861 2.444858 1.428010 2.446484 3.707649 32 H 12.425298 13.664644 13.857841 12.840607 11.518268 33 H 9.578667 10.929157 11.474816 10.773126 9.402132 34 H 8.946347 10.225437 10.606831 9.789135 8.447542 35 H 11.194520 12.223354 12.142939 11.015377 9.868604 36 H 6.234879 7.305227 7.293866 6.206403 4.909546 37 H 2.874555 4.204856 5.250220 5.291676 4.305969 38 H 1.080133 2.124073 3.375575 3.866082 3.399033 39 H 2.140979 1.079809 2.151350 3.401732 3.864714 40 H 3.866009 3.401501 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139529 1.079662 42 H 8.260692 9.410615 9.524258 8.513298 7.227963 43 H 7.753584 9.007604 9.373761 8.572746 7.247274 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894435 4.154526 0.000000 34 H 11.991963 5.008641 3.572876 0.000000 35 H 13.351906 5.625592 7.021266 4.248733 0.000000 36 H 8.610156 6.653134 5.401914 4.511808 5.828153 37 H 6.580276 10.666581 7.292633 6.987946 10.097947 38 H 4.566924 12.444710 9.315208 8.853347 11.462891 39 H 2.665387 14.558802 11.651988 11.032001 13.184423 40 H 2.667073 13.164967 11.392946 10.308059 11.141481 41 H 4.583015 10.754224 8.960337 7.903007 9.013987 42 H 10.847437 4.578905 3.826682 4.525832 6.122994 43 H 10.749853 5.144615 2.779307 4.438662 7.173343 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585791 2.201803 0.000000 39 H 8.302176 4.645019 2.446182 0.000000 40 H 6.530809 6.313317 4.946017 4.292149 0.000000 41 H 4.103887 4.788140 4.288538 4.944314 2.472272 42 H 2.671264 7.020540 8.426262 10.337926 8.855439 43 H 3.372046 6.051976 7.701709 9.822312 9.108587 41 42 43 41 H 0.000000 42 H 6.495989 0.000000 43 H 6.740230 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355783 0.0584257 0.0556270 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33806 -24.89386 -24.88859 -19.36050 -14.57524 Alpha occ. eigenvalues -- -14.52091 -14.50890 -14.49253 -14.47600 -10.42133 Alpha occ. eigenvalues -- -10.41133 -10.39189 -10.39060 -10.39039 -10.38156 Alpha occ. eigenvalues -- -10.38044 -10.37710 -10.37209 -10.36709 -10.36269 Alpha occ. eigenvalues -- -10.35687 -10.35414 -10.34389 -10.34319 -10.34236 Alpha occ. eigenvalues -- -10.33935 -10.33474 -10.32136 -10.31091 -10.28047 Alpha occ. eigenvalues -- -8.12427 -6.06068 -6.05715 -6.05554 -1.25359 Alpha occ. eigenvalues -- -1.24162 -1.12041 -1.10569 -1.03603 -0.94810 Alpha occ. eigenvalues -- -0.94182 -0.91679 -0.89548 -0.87836 -0.86947 Alpha occ. eigenvalues -- -0.86550 -0.83401 -0.80091 -0.79976 -0.77072 Alpha occ. eigenvalues -- -0.76036 -0.74572 -0.69545 -0.68587 -0.65878 Alpha occ. eigenvalues -- -0.65545 -0.63903 -0.62950 -0.62622 -0.61613 Alpha occ. eigenvalues -- -0.60309 -0.59007 -0.57260 -0.56839 -0.55227 Alpha occ. eigenvalues -- -0.54341 -0.53721 -0.52483 -0.51536 -0.51399 Alpha occ. eigenvalues -- -0.49876 -0.49035 -0.48367 -0.47962 -0.47632 Alpha occ. eigenvalues -- -0.47618 -0.46286 -0.46091 -0.45526 -0.45199 Alpha occ. eigenvalues -- -0.44501 -0.44104 -0.43625 -0.43169 -0.42920 Alpha occ. eigenvalues -- -0.42555 -0.40713 -0.40412 -0.39223 -0.39076 Alpha occ. eigenvalues -- -0.38898 -0.38341 -0.37455 -0.36363 -0.35894 Alpha occ. eigenvalues -- -0.35356 -0.34317 -0.34154 -0.33183 -0.32946 Alpha occ. eigenvalues -- -0.31030 -0.30310 -0.29379 -0.28586 -0.27310 Alpha occ. eigenvalues -- -0.26617 -0.24477 -0.19459 Alpha virt. eigenvalues -- -0.15313 -0.06960 -0.01972 -0.00961 0.00734 Alpha virt. eigenvalues -- 0.01282 0.01610 0.02279 0.03778 0.04131 Alpha virt. eigenvalues -- 0.06004 0.07219 0.09141 0.10750 0.10988 Alpha virt. eigenvalues -- 0.11585 0.12540 0.13496 0.14493 0.14861 Alpha virt. eigenvalues -- 0.15641 0.15970 0.16496 0.17450 0.17664 Alpha virt. eigenvalues -- 0.18254 0.18376 0.18454 0.19043 0.20007 Alpha virt. eigenvalues -- 0.20550 0.21283 0.21444 0.22760 0.22985 Alpha virt. eigenvalues -- 0.23758 0.24891 0.25422 0.26512 0.27811 Alpha virt. eigenvalues -- 0.28143 0.29429 0.30193 0.30848 0.31308 Alpha virt. eigenvalues -- 0.32944 0.33326 0.35161 0.35322 0.35903 Alpha virt. eigenvalues -- 0.36906 0.37964 0.39307 0.40605 0.40921 Alpha virt. eigenvalues -- 0.42124 0.43985 0.45290 0.45770 0.47154 Alpha virt. eigenvalues -- 0.48014 0.49052 0.49723 0.49935 0.50604 Alpha virt. eigenvalues -- 0.50832 0.52024 0.52639 0.53614 0.53677 Alpha virt. eigenvalues -- 0.54045 0.54716 0.55425 0.55619 0.56210 Alpha virt. eigenvalues -- 0.56455 0.56930 0.57488 0.58287 0.58395 Alpha virt. eigenvalues -- 0.59111 0.59772 0.60098 0.60298 0.60654 Alpha virt. eigenvalues -- 0.61466 0.62078 0.62548 0.62821 0.63090 Alpha virt. eigenvalues -- 0.64398 0.64758 0.65384 0.66285 0.66718 Alpha virt. eigenvalues -- 0.66902 0.67446 0.67631 0.68050 0.69011 Alpha virt. eigenvalues -- 0.70720 0.70874 0.71514 0.71828 0.72856 Alpha virt. eigenvalues -- 0.73053 0.73261 0.74094 0.75133 0.76336 Alpha virt. eigenvalues -- 0.76736 0.77280 0.77790 0.77974 0.78904 Alpha virt. eigenvalues -- 0.79258 0.79594 0.80098 0.80576 0.80957 Alpha virt. eigenvalues -- 0.82516 0.82764 0.83627 0.83893 0.84309 Alpha virt. eigenvalues -- 0.84574 0.85207 0.86173 0.86790 0.87012 Alpha virt. eigenvalues -- 0.87307 0.88071 0.88736 0.88979 0.89407 Alpha virt. eigenvalues -- 0.90362 0.90589 0.90973 0.92182 0.92969 Alpha virt. eigenvalues -- 0.93357 0.94334 0.94763 0.95517 0.96889 Alpha virt. eigenvalues -- 0.98413 0.99144 0.99548 1.00545 1.01781 Alpha virt. eigenvalues -- 1.02085 1.03174 1.04638 1.05748 1.06714 Alpha virt. eigenvalues -- 1.08077 1.10531 1.11396 1.12082 1.13622 Alpha virt. eigenvalues -- 1.14196 1.15762 1.16919 1.17050 1.18484 Alpha virt. eigenvalues -- 1.19807 1.21623 1.21863 1.23065 1.23494 Alpha virt. eigenvalues -- 1.24279 1.24930 1.25504 1.25850 1.27687 Alpha virt. eigenvalues -- 1.28294 1.30102 1.30422 1.30890 1.31376 Alpha virt. eigenvalues -- 1.32167 1.33527 1.35424 1.35800 1.35971 Alpha virt. eigenvalues -- 1.36677 1.37171 1.37479 1.37831 1.38784 Alpha virt. eigenvalues -- 1.39359 1.40598 1.41805 1.42545 1.43385 Alpha virt. eigenvalues -- 1.44118 1.44694 1.46176 1.47286 1.47660 Alpha virt. eigenvalues -- 1.48027 1.49392 1.50178 1.50396 1.50937 Alpha virt. eigenvalues -- 1.51818 1.52892 1.53981 1.54248 1.56622 Alpha virt. eigenvalues -- 1.58245 1.59304 1.61971 1.63368 1.63868 Alpha virt. eigenvalues -- 1.66731 1.67170 1.68716 1.70444 1.71985 Alpha virt. eigenvalues -- 1.73354 1.74615 1.76022 1.76348 1.77235 Alpha virt. eigenvalues -- 1.78071 1.78456 1.79200 1.79806 1.80914 Alpha virt. eigenvalues -- 1.82145 1.82313 1.83432 1.84454 1.85088 Alpha virt. eigenvalues -- 1.85610 1.87736 1.88475 1.88771 1.89235 Alpha virt. eigenvalues -- 1.90136 1.91204 1.91619 1.92118 1.92283 Alpha virt. eigenvalues -- 1.92889 1.93156 1.95373 1.95756 1.96015 Alpha virt. eigenvalues -- 1.96472 1.96863 1.97283 1.98586 1.99755 Alpha virt. eigenvalues -- 2.00027 2.00946 2.02089 2.03056 2.03533 Alpha virt. eigenvalues -- 2.04513 2.05666 2.05928 2.06865 2.07364 Alpha virt. eigenvalues -- 2.08201 2.09520 2.10492 2.11181 2.11268 Alpha virt. eigenvalues -- 2.12606 2.13483 2.15052 2.16492 2.17004 Alpha virt. eigenvalues -- 2.19114 2.20018 2.21761 2.22981 2.24284 Alpha virt. eigenvalues -- 2.24846 2.25113 2.26247 2.27222 2.27451 Alpha virt. eigenvalues -- 2.28065 2.29858 2.30203 2.30577 2.31342 Alpha virt. eigenvalues -- 2.32013 2.32658 2.34492 2.35690 2.36914 Alpha virt. eigenvalues -- 2.37396 2.38799 2.39139 2.39714 2.40089 Alpha virt. eigenvalues -- 2.42330 2.43123 2.43471 2.43864 2.44777 Alpha virt. eigenvalues -- 2.46607 2.47074 2.48135 2.48770 2.49259 Alpha virt. eigenvalues -- 2.49838 2.50943 2.51699 2.52431 2.52751 Alpha virt. eigenvalues -- 2.54357 2.55461 2.56996 2.58604 2.59353 Alpha virt. eigenvalues -- 2.59622 2.60233 2.61372 2.62478 2.63159 Alpha virt. eigenvalues -- 2.63285 2.63999 2.64496 2.65545 2.66137 Alpha virt. eigenvalues -- 2.66782 2.67355 2.69343 2.70209 2.71034 Alpha virt. eigenvalues -- 2.71912 2.74105 2.75729 2.76436 2.77427 Alpha virt. eigenvalues -- 2.80037 2.81700 2.82058 2.82589 2.82702 Alpha virt. eigenvalues -- 2.84251 2.87372 2.88694 2.90245 2.93652 Alpha virt. eigenvalues -- 2.94975 2.96208 2.97041 2.97867 3.04046 Alpha virt. eigenvalues -- 3.04892 3.06331 3.06979 3.09372 3.12284 Alpha virt. eigenvalues -- 3.14056 3.15835 3.17873 3.18352 3.20771 Alpha virt. eigenvalues -- 3.25146 3.25913 3.29890 3.32460 3.35502 Alpha virt. eigenvalues -- 3.38327 3.40850 3.41098 3.43611 3.44351 Alpha virt. eigenvalues -- 3.48050 3.50818 3.51262 3.56542 3.66720 Alpha virt. eigenvalues -- 3.80660 3.82658 3.92619 4.02323 4.04073 Alpha virt. eigenvalues -- 4.04730 4.09104 4.10869 4.11647 4.13353 Alpha virt. eigenvalues -- 4.14511 4.16342 4.17706 4.21789 4.23753 Alpha virt. eigenvalues -- 4.27629 4.32019 4.33170 4.38004 4.40184 Alpha virt. eigenvalues -- 4.40789 4.41899 4.46126 4.51095 4.60713 Alpha virt. eigenvalues -- 4.63873 4.69804 4.77223 4.88865 5.21971 Alpha virt. eigenvalues -- 5.47992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.171147 -0.000000 -0.000004 0.022210 -0.000410 0.000000 2 F -0.000000 9.123912 0.000000 0.000000 -0.000000 0.000000 3 F -0.000004 0.000000 9.171118 0.000012 0.000001 -0.000000 4 O 0.022210 0.000000 0.000012 8.208885 0.288733 -0.000049 5 H -0.000410 -0.000000 0.000001 0.288733 0.381806 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000049 0.000006 6.764593 7 N -0.000000 0.000000 -0.000022 0.000143 0.000004 -0.068720 8 N -0.000019 -0.000000 -0.000565 -0.003760 -0.000155 -0.074733 9 N -0.077757 -0.000000 -0.000008 0.000249 0.000008 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000019 0.000001 0.000002 0.454076 12 C 0.000002 -0.000000 -0.000015 0.003364 -0.000423 0.506149 13 C -0.000191 0.000000 -0.002753 -0.066095 0.008337 0.006059 14 C -0.002031 -0.000021 -0.002397 0.194323 -0.025052 -0.000091 15 C 0.000884 0.004539 -0.065034 -0.036127 -0.005554 -0.000240 16 C -0.000045 -0.043364 0.001936 -0.004285 0.004484 -0.000506 17 C -0.000010 0.270615 0.000208 0.000928 -0.000012 -0.000062 18 C 0.000001 -0.043614 0.001675 -0.000006 -0.000033 0.000001 19 C -0.000002 0.004090 -0.038448 -0.000084 0.000006 0.000003 20 C -0.000068 0.000030 0.231460 0.002628 0.000438 0.000028 21 C -0.072356 0.000000 -0.003390 -0.056170 -0.003894 -0.000002 22 C 0.273571 0.000000 0.000998 -0.007683 0.001338 0.000000 23 C 0.322564 0.000000 0.000000 0.000654 -0.000154 0.000000 24 C -0.065235 0.000000 -0.000000 0.000028 -0.000003 -0.000000 25 C 0.002295 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000127 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000141 -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 -0.041834 33 H 0.000029 -0.000000 0.000000 0.005358 -0.000218 -0.030044 34 H -0.000065 -0.001234 -0.000018 0.006999 0.001091 0.000032 35 H -0.000000 0.000248 -0.000012 -0.000000 -0.000000 0.000000 36 H 0.004373 -0.000000 0.020181 0.002792 -0.000036 -0.000000 37 H -0.027380 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000032 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000089 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012876 0.003016 -0.000207 -0.000198 43 H 0.001000 -0.000000 0.000175 -0.001752 -0.000290 0.000088 7 8 9 10 11 12 1 S -0.000000 -0.000019 -0.077757 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 3 F -0.000022 -0.000565 -0.000008 0.000000 0.000019 -0.000015 4 O 0.000143 -0.003760 0.000249 0.000000 0.000001 0.003364 5 H 0.000004 -0.000155 0.000008 0.000000 0.000002 -0.000423 6 N -0.068720 -0.074733 -0.000000 0.000000 0.454076 0.506149 7 N 6.787980 0.283430 -0.000000 0.000000 0.473716 -0.103776 8 N 0.283430 6.729443 0.000000 0.000000 -0.113382 0.380019 9 N -0.000000 0.000000 6.924627 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.709887 0.000000 0.000000 11 C 0.473716 -0.113382 0.000000 0.000000 4.679567 -0.118476 12 C -0.103776 0.380019 0.000000 0.000000 -0.118476 4.673032 13 C -0.050894 0.247849 -0.000029 0.000000 0.008907 -0.043418 14 C -0.002279 -0.043884 0.002868 -0.000000 -0.000106 -0.001105 15 C -0.000170 -0.011706 -0.000094 -0.000000 0.000643 -0.000115 16 C -0.001035 0.004166 -0.000001 0.000000 0.000546 0.003537 17 C 0.000129 -0.000201 -0.000000 0.000000 0.000338 0.000014 18 C -0.000127 0.000056 0.000000 0.000000 0.000001 0.000003 19 C 0.000115 -0.000250 -0.000001 0.000000 -0.000005 -0.000030 20 C 0.004660 -0.002839 -0.000023 0.000000 0.000073 -0.000035 21 C -0.000133 0.004844 -0.044204 0.000000 -0.000007 0.000392 22 C -0.000001 -0.000013 0.372644 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.110106 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.466492 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064010 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005309 -0.000099 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000128 0.000000 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000005 -0.100122 0.000000 0.000000 29 C -0.000000 0.000000 0.000648 0.000026 0.000000 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-0.030201 0.529803 4.843608 0.496621 30 C 0.496140 -0.066041 -0.046075 -0.035568 0.496621 4.946222 31 C 0.001341 0.005237 -0.039288 0.243583 -0.039843 0.004887 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 -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.005677 0.002473 0.000103 0.000001 0.000002 -0.000183 38 H -0.036295 0.372490 -0.029225 0.003579 0.000529 0.004465 39 H 0.002943 -0.027437 0.378849 -0.039602 0.004025 0.000574 40 H 0.003121 0.000502 0.004112 -0.040496 0.379494 -0.027821 41 H -0.040265 0.004602 0.000458 0.003759 -0.032798 0.376956 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 0.000029 -0.000065 -0.000000 0.004373 2 F 0.000000 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-0.000161 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000161 0.592954 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000023 0.000000 0.486222 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000216 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006122 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006255 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000195 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000020 -0.000086 -0.000000 -0.000000 0.000606 43 H -0.000000 0.000005 0.001123 -0.000007 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.027380 0.000032 -0.000000 -0.000000 0.000089 -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 0.012876 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003016 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000207 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000198 7 N 0.000000 0.000000 0.000000 0.000000 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24 C -0.005833 -0.011553 -0.000186 -0.000181 -0.012566 0.000000 25 C -0.005677 -0.036295 0.002943 0.003121 -0.040265 0.000000 26 C 0.002473 0.372490 -0.027437 0.000502 0.004602 0.000000 27 C 0.000103 -0.029225 0.378849 0.004112 0.000458 -0.000000 28 C 0.000001 0.003579 -0.039602 -0.040496 0.003759 0.000000 29 C 0.000002 0.000529 0.004025 0.379494 -0.032798 -0.000000 30 C -0.000183 0.004465 0.000574 -0.027821 0.376956 -0.000000 31 C 0.000000 -0.000216 -0.006122 -0.006255 -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 -0.000086 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000606 37 H 0.450074 0.002476 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002476 0.549273 -0.004682 0.000015 -0.000130 0.000000 39 H -0.000002 -0.004682 0.534855 -0.000130 0.000015 0.000000 40 H 0.000000 0.000015 -0.000130 0.536510 -0.004624 0.000000 41 H -0.000008 -0.000130 0.000015 -0.004624 0.536536 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506315 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017276 43 1 S 0.001000 2 F -0.000000 3 F 0.000175 4 O -0.001752 5 H -0.000290 6 N 0.000088 7 N 0.002621 8 N -0.035305 9 N -0.000020 10 N 0.000000 11 C -0.000228 12 C -0.000754 13 C 0.383526 14 C -0.038103 15 C 0.006045 16 C 0.000031 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C -0.000007 21 C -0.002344 22 C 0.001063 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001123 34 H -0.000007 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 -0.017276 43 H 0.518242 Mulliken charges: 1 1 S 0.447117 2 F -0.315199 3 F -0.327995 4 O -0.564311 5 H 0.350186 6 N -0.514557 7 N -0.285093 8 N -0.297086 9 N -0.485457 10 N -0.512970 11 C 0.205949 12 C 0.299439 13 C -0.031655 14 C 0.141560 15 C 0.006897 16 C -0.208843 17 C 0.334846 18 C -0.217851 19 C -0.208796 20 C 0.271299 21 C -0.032467 22 C 0.049406 23 C -0.307413 24 C 0.282573 25 C 0.062954 26 C -0.126062 27 C -0.089250 28 C 0.050998 29 C -0.082312 30 C -0.111189 31 C 0.265334 32 H 0.144591 33 H 0.170420 34 H 0.134168 35 H 0.115007 36 H 0.200137 37 H 0.217281 38 H 0.144737 39 H 0.156349 40 H 0.155221 41 H 0.152207 42 H 0.177703 43 H 0.182127 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.447117 2 F -0.315199 3 F -0.327995 4 O -0.214125 6 N -0.514557 7 N -0.285093 8 N -0.297086 9 N -0.485457 10 N -0.512970 11 C 0.350540 12 C 0.469859 13 C 0.328174 14 C 0.141560 15 C 0.006897 16 C -0.074675 17 C 0.334846 18 C -0.102845 19 C -0.208796 20 C 0.271299 21 C 0.167670 22 C 0.049406 23 C -0.090132 24 C 0.282573 25 C 0.062954 26 C 0.018675 27 C 0.067099 28 C 0.050998 29 C 0.072909 30 C 0.041018 31 C 0.265334 Electronic spatial extent (au): = 101784.4730 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9569 Y= -11.4150 Z= 9.4036 Tot= 14.8205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.8217 YY= -347.8504 ZZ= -143.7863 XY= -8.6938 XZ= 46.2143 YZ= -23.3794 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.6644 YY= -124.3643 ZZ= 79.6998 XY= -8.6938 XZ= 46.2143 YZ= -23.3794 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1128.6342 YYY= -6046.7746 ZZZ= -4736.1344 XYY= -567.3091 XXY= -1385.4640 XXZ= -1124.2344 XZZ= 147.0729 YZZ= -2079.8355 YYZ= -2007.8119 XYZ= 235.8927 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7469.9941 YYYY= -85425.9236 ZZZZ= -105518.0614 XXXY= -8292.4884 XXXZ= -5339.8491 YYYX= -10850.5627 YYYZ= -38223.7729 ZZZX= -98.7043 ZZZY= -48919.8395 XXYY= -12378.2346 XXZZ= -12172.3853 YYZZ= -34226.5891 XXYZ= -8865.7413 YYXZ= -786.9495 ZZXY= 526.4678 N-N= 2.822047843951D+03 E-N=-9.752306839656D+03 KE= 1.743616970796D+03 ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jun 2 19:21:52 2023. Job cpu time: 1 days 16 hours 35 minutes 52.0 seconds. Elapsed time: 0 days 10 hours 9 minutes 49.4 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 26 Scr= 1